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b/Biochemistry/Structures/Mol2_nwchem/JHPNVNIEXXLNTR-UHFFFAOYSA-N-Mulliken.mol2 new file mode 100644 index 00000000..3d427a8c --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/JHPNVNIEXXLNTR-UHFFFAOYSA-N-Mulliken.mol2 @@ -0,0 +1,57 @@ +@MOLECULE +JHPNVNIEXXLNTR-UHFFFAOYSA-N 6044705 -480.78837690126153 + 25 24 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C -0.8710 -1.4938 0.6514 C.3 1 LIG1 -0.3600000000000003 + 2 C 0.2454 -1.7827 -1.5008 C.3 1 LIG1 -0.34999999999999964 + 3 C -2.1914 -1.4160 -1.4058 C.3 1 LIG1 -0.33999999999999986 + 4 C -0.7953 1.4012 0.2243 C.3 1 LIG1 -0.29000000000000004 + 5 C 0.3498 1.3264 1.2723 C.3 1 LIG1 -0.33999999999999986 + 6 C -0.6391 0.4782 -0.9879 C.3 1 LIG1 -0.16000000000000014 + 7 C 1.6267 0.7903 0.5530 C.2 1 LIG1 0.5099999999999998 + 8 N -0.8738 -1.0513 -0.7950 N.4 1 LIG1 -0.34999999999999964 + 9 O 2.1945 1.5903 -0.2127 O.co2 1 LIG1 -0.6400000000000006 + 10 O 1.8421 -0.4571 0.6987 O.co2 1 LIG1 -0.6300000000000008 + 11 H -1.0770 -2.5667 0.6645 H 1 LIG1 0.19999999999999996 + 12 H -1.6582 -0.9594 1.1829 H 1 LIG1 0.19999999999999996 + 13 H 0.1308 -1.2685 1.0467 H 1 LIG1 0.24 + 14 H 0.0533 -2.8567 -1.4377 H 1 LIG1 0.19999999999999996 + 15 H 0.2592 -1.4655 -2.5456 H 1 LIG1 0.20999999999999996 + 16 H 1.1730 -1.5077 -0.9831 H 1 LIG1 0.21999999999999997 + 17 H -2.9782 -0.8416 -0.9123 H 1 LIG1 0.21999999999999997 + 18 H -2.1732 -1.1821 -2.4719 H 1 LIG1 0.20999999999999996 + 19 H -2.3701 -2.4840 -1.2664 H 1 LIG1 0.20999999999999996 + 20 H -0.7782 2.3968 -0.2351 H 1 LIG1 0.18000000000000005 + 21 H -1.7886 1.2972 0.6812 H 1 LIG1 0.17000000000000004 + 22 H 0.5284 2.3337 1.6600 H 1 LIG1 0.14 + 23 H 0.0720 0.6828 2.1122 H 1 LIG1 0.14 + 24 H 0.3765 0.5954 -1.3660 H 1 LIG1 0.19999999999999996 + 25 H -1.3375 0.7666 -1.7771 H 1 LIG1 0.19999999999999996 +@BOND + 1 15 2 1 + 2 18 3 1 + 3 25 6 1 + 4 2 14 1 + 5 2 16 1 + 6 2 8 1 + 7 3 19 1 + 8 3 17 1 + 9 3 8 1 + 10 24 6 1 + 11 6 8 1 + 12 6 4 1 + 13 8 1 1 + 14 20 4 1 + 15 9 7 ar + 16 4 21 1 + 17 4 5 1 + 18 7 10 ar + 19 7 5 1 + 20 1 11 1 + 21 1 13 1 + 22 1 12 1 + 23 5 22 1 + 24 5 23 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/JJMDCOVWQOJGCB-UHFFFAOYSA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/JJMDCOVWQOJGCB-UHFFFAOYSA-N-Mulliken.mol2 new file mode 100644 index 00000000..ae74d1f0 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/JJMDCOVWQOJGCB-UHFFFAOYSA-N-Mulliken.mol2 @@ -0,0 +1,45 @@ +@MOLECULE +JJMDCOVWQOJGCB-UHFFFAOYSA-N 6044709 -402.25123690046547 + 19 18 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 CG2 -0.3621 2.1407 0.2061 C.3 1 VAL1 -0.45999999999999996 + 2 CG1 -1.9972 0.2942 -0.3827 C.3 1 VAL1 -0.46999999999999975 + 3 CB -0.6487 0.9458 -0.7135 C.3 1 VAL1 -0.08999999999999986 + 4 CA 0.5301 -0.0845 -0.7363 C.3 1 VAL1 -0.03000000000000025 + 5 C 0.6978 -0.7228 0.6338 C.2 1 VAL1 0.6100000000000003 + 6 N 0.3959 -1.1695 -1.7073 N.3 1 VAL1 -0.7800000000000002 + 7 O 0.1164 -1.7199 1.0062 O.2 1 VAL1 -0.5199999999999996 + 8 OXT 1.5384 -0.0249 1.4326 O.3 1 VAL1 -0.5800000000000001 + 9 HG21 -0.3456 1.8387 1.2589 H 1 VAL1 0.15000000000000002 + 10 HG22 0.6080 2.5981 -0.0201 H 1 VAL1 0.15000000000000002 + 11 HG23 -1.1359 2.9076 0.0891 H 1 VAL1 0.15000000000000002 + 12 HG11 -2.0086 -0.0982 0.6399 H 1 VAL1 0.15000000000000002 + 13 HG12 -2.8076 1.0257 -0.4753 H 1 VAL1 0.15000000000000002 + 14 HG13 -2.2182 -0.5381 -1.0593 H 1 VAL1 0.15000000000000002 + 15 HB -0.6979 1.3243 -1.7466 H 1 VAL1 0.15000000000000002 + 16 HA 1.4471 0.4738 -0.9590 H 1 VAL1 0.16000000000000003 + 17 H1 0.0230 -0.8070 -2.5826 H 1 VAL1 0.32999999999999996 + 18 H2 -0.2663 -1.8564 -1.3518 H 1 VAL1 0.32999999999999996 + 19 HXT 1.5413 -0.4846 2.2941 H 1 VAL1 0.44999999999999996 +@BOND + 1 17 6 1 + 2 15 3 1 + 3 6 18 1 + 4 6 4 1 + 5 14 2 1 + 6 16 4 1 + 7 4 3 1 + 8 4 5 1 + 9 3 2 1 + 10 3 1 1 + 11 13 2 1 + 12 2 12 1 + 13 10 1 1 + 14 11 1 1 + 15 1 9 1 + 16 5 7 2 + 17 5 8 1 + 18 8 19 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/JLEBZPBDRKPWTD-TURQNECASA-O-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/JLEBZPBDRKPWTD-TURQNECASA-O-Mulliken.mol2 new file mode 100644 index 00000000..3c1446c4 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/JLEBZPBDRKPWTD-TURQNECASA-O-Mulliken.mol2 @@ -0,0 +1,75 @@ +@MOLECULE +JLEBZPBDRKPWTD-TURQNECASA-O 6044712 -913.419229878931 + 33 34 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 0.9499 -1.7270 2.3897 C.2 1 LIG1 -0.17999999999999972 + 2 C 1.2097 -0.5866 3.1470 C.3 1 LIG1 -0.08000000000000007 + 3 C 0.2441 -1.6165 1.2011 C.2 1 LIG1 0.13999999999999968 + 4 C 0.0513 0.7190 1.5053 C.2 1 LIG1 0.11000000000000032 + 5 C5* 0.1595 -2.1990 -3.0417 C.3 1 LIG1 -0.07000000000000028 + 6 C 0.7711 0.6671 2.6891 C.2 1 LIG1 0.040000000000000036 + 7 C4* -1.0112 -1.3424 -2.5499 C.3 1 LIG1 0.1200000000000001 + 8 C3* -0.8222 0.1584 -2.8156 C.3 1 LIG1 0.04999999999999982 + 9 C2* -0.2091 0.6583 -1.4963 C.3 1 LIG1 0.08999999999999986 + 10 C 1.0586 1.9284 3.4447 C.3 1 LIG1 0.4800000000000004 + 11 C1* -0.9669 -0.2459 -0.4907 C.3 1 LIG1 0.2999999999999998 + 12 N 1.0916 3.1201 3.0104 N.3 1 LIG1 -0.6699999999999999 + 13 N -0.1916 -0.4048 0.7909 N.pl3 1 LIG1 -0.4500000000000002 + 14 O5* 0.2824 -2.0865 -4.4467 O.3 1 LIG1 -0.6500000000000004 + 15 O3* -2.0585 0.8589 -2.9170 O.3 1 LIG1 -0.6699999999999999 + 16 O2* -0.3627 2.0252 -1.2452 O.3 1 LIG1 -0.6500000000000004 + 17 O 1.3118 1.6484 4.7398 O.3 1 LIG1 -0.5999999999999996 + 18 O4* -1.1256 -1.4840 -1.0954 O.3 1 LIG1 -0.5399999999999991 + 19 H 1.2839 -2.7055 2.7154 H 1 LIG1 0.22999999999999998 + 20 H 1.7473 -0.6507 4.0863 H 1 LIG1 0.22999999999999998 + 21 H -0.0063 -2.4498 0.5594 H 1 LIG1 0.26 + 22 H -0.3394 1.6373 1.0817 H 1 LIG1 0.27 + 23 H5*1 1.0958 -1.8298 -2.6059 H 1 LIG1 0.17000000000000004 + 24 H5*2 0.0240 -3.2340 -2.7005 H 1 LIG1 0.17000000000000004 + 25 H4* -1.9530 -1.6916 -2.9837 H 1 LIG1 0.18000000000000005 + 26 H3* -0.1763 0.3333 -3.6812 H 1 LIG1 0.18999999999999995 + 27 H2* 0.8584 0.4158 -1.4543 H 1 LIG1 0.19999999999999996 + 28 H1* -1.9253 0.2054 -0.2051 H 1 LIG1 0.21999999999999997 + 29 H 0.9281 3.2102 2.0085 H 1 LIG1 0.35 + 30 H5* -0.2753 -2.7564 -4.8708 H 1 LIG1 0.43999999999999995 + 31 H3* -2.3577 0.8671 -3.8389 H 1 LIG1 0.44999999999999996 + 32 H2* -1.1768 2.2943 -1.7153 H 1 LIG1 0.43999999999999995 + 33 H 1.5249 2.4927 5.1817 H 1 LIG1 0.44999999999999996 +@BOND + 1 30 14 1 + 2 14 5 1 + 3 31 15 1 + 4 26 8 1 + 5 5 24 1 + 6 5 23 1 + 7 5 7 1 + 8 25 7 1 + 9 15 8 1 + 10 8 7 1 + 11 8 9 1 + 12 7 18 1 + 13 32 16 1 + 14 9 27 1 + 15 9 16 1 + 16 9 11 1 + 17 18 11 1 + 18 11 28 1 + 19 11 13 1 + 20 21 3 1 + 21 13 3 1 + 22 13 4 1 + 23 22 4 1 + 24 3 1 2 + 25 4 6 2 + 26 29 12 1 + 27 1 19 1 + 28 1 2 1 + 29 6 2 1 + 30 6 10 1 + 31 12 10 1 + 32 2 20 1 + 33 10 17 1 + 34 17 33 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/JLVSPVFPBBFMBE-HXSWCURESA-O-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/JLVSPVFPBBFMBE-HXSWCURESA-O-Mulliken.mol2 new file mode 100644 index 00000000..8c4104b0 --- /dev/null +++ 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1.3810 2.6349 C.3 1 LIG1 -0.2699999999999996 + 15 C -0.0770 2.3790 1.5127 C.3 1 LIG1 -0.2599999999999998 + 16 C -0.5842 1.7396 0.1983 C.3 1 LIG1 -0.3200000000000003 + 17 C -1.7633 0.8306 0.4188 C.2 1 LIG1 -0.08999999999999986 + 18 C -3.0329 1.2075 0.2537 C.2 1 LIG1 -0.16000000000000014 + 19 C -0.7420 -0.1154 -5.2772 C.3 1 LIG1 -0.16000000000000014 + 20 C -1.0896 -0.1224 -3.7939 C.3 1 LIG1 -0.08000000000000007 + 21 C -3.9382 -2.0172 -0.2922 C.3 1 LIG1 -0.04999999999999982 + 22 C -4.1252 -1.0826 0.9137 C.3 1 LIG1 -0.019999999999999574 + 23 C -4.2785 0.4194 0.5580 C.3 1 LIG1 0.09999999999999964 + 24 N -5.2517 -1.6539 1.6523 N.3 1 LIG1 -0.7800000000000002 + 25 N -1.9006 0.0586 -6.2651 N.4 1 LIG1 -0.3600000000000003 + 26 O -5.1590 0.6158 -0.5859 O.3 1 LIG1 -0.6899999999999995 + 27 O -4.3700 -2.0239 -3.3627 O.2 1 LIG1 -0.6199999999999992 + 28 O -3.6650 0.4264 -2.7720 O.3 1 LIG1 -0.7200000000000006 + 29 O -1.9398 -1.2223 -3.5028 O.3 1 LIG1 -0.5500000000000007 + 30 O -2.9469 -1.5102 -1.2253 O.3 1 LIG1 -0.5299999999999994 + 31 P -3.3598 -1.1522 -2.7266 P.3 1 LIG1 1.2599999999999998 + 32 H 8.6500 -0.4635 5.4895 H 1 LIG1 0.15000000000000002 + 33 H 8.8767 -1.3233 7.0166 H 1 LIG1 0.14 + 34 H 9.1436 0.4265 6.9367 H 1 LIG1 0.14 + 35 H -2.1851 2.1065 -5.7654 H 1 LIG1 0.21999999999999997 + 36 H -3.5317 1.3519 -6.6623 H 1 LIG1 0.21999999999999997 + 37 H -3.3025 0.9815 -4.9315 H 1 LIG1 0.24 + 38 H -0.6241 -0.4509 -7.8932 H 1 LIG1 0.21999999999999997 + 39 H -2.0962 0.4512 -8.3491 H 1 LIG1 0.21999999999999997 + 40 H -0.7413 1.3016 -7.5540 H 1 LIG1 0.21999999999999997 + 41 H -2.0635 -2.0289 -6.6713 H 1 LIG1 0.21999999999999997 + 42 H -3.2297 -1.4386 -5.4571 H 1 LIG1 0.22999999999999998 + 43 H -3.4670 -1.0444 -7.1817 H 1 LIG1 0.21999999999999997 + 44 H 6.4231 -0.9722 6.5726 H 1 LIG1 0.14 + 45 H 6.9360 -0.1512 8.0321 H 1 LIG1 0.13 + 46 H 5.4645 1.3290 6.7899 H 1 LIG1 0.14 + 47 H 7.0771 2.0142 6.8425 H 1 LIG1 0.13 + 48 H 6.0751 2.3322 4.6263 H 1 LIG1 0.14 + 49 H 7.5225 1.3579 4.5123 H 1 LIG1 0.13 + 50 H 5.7681 0.4671 3.0431 H 1 LIG1 0.14 + 51 H 6.2224 -0.7118 4.2541 H 1 LIG1 0.13 + 52 H 3.7987 -0.7270 3.9498 H 1 LIG1 0.14 + 53 H 4.1914 -0.2341 5.5821 H 1 LIG1 0.14 + 54 H 2.3785 1.1506 4.7672 H 1 LIG1 0.14 + 55 H 3.7894 2.1512 5.0237 H 1 LIG1 0.14 + 56 H 2.6769 2.8215 2.9636 H 1 LIG1 0.14 + 57 H 4.2786 2.2218 2.6058 H 1 LIG1 0.13 + 58 H 2.6263 1.4411 0.9455 H 1 LIG1 0.13 + 59 H 3.3992 0.0959 1.7582 H 1 LIG1 0.14 + 60 H 0.9759 -0.3034 1.4753 H 1 LIG1 0.14 + 61 H 1.4491 -0.3243 3.1594 H 1 LIG1 0.14 + 62 H -0.6701 0.8576 2.9297 H 1 LIG1 0.13 + 63 H 0.5613 1.9514 3.5173 H 1 LIG1 0.14 + 64 H -0.8506 3.0700 1.8727 H 1 LIG1 0.13 + 65 H 0.8056 2.9905 1.2862 H 1 LIG1 0.14 + 66 H -0.8590 2.5419 -0.4985 H 1 LIG1 0.15000000000000002 + 67 H 0.2317 1.1723 -0.2708 H 1 LIG1 0.15000000000000002 + 68 H -1.5324 -0.1714 0.7746 H 1 LIG1 0.16000000000000003 + 69 H -3.2459 2.2187 -0.0959 H 1 LIG1 0.14 + 70 H -0.0532 0.7131 -5.4640 H 1 LIG1 0.22999999999999998 + 71 H -0.2504 -1.0504 -5.5565 H 1 LIG1 0.22999999999999998 + 72 H -1.5272 0.8238 -3.4656 H 1 LIG1 0.20999999999999996 + 73 H -0.1433 -0.2557 -3.2556 H 1 LIG1 0.20999999999999996 + 74 H -3.5849 -2.9892 0.0526 H 1 LIG1 0.18999999999999995 + 75 H -4.8881 -2.1691 -0.8139 H 1 LIG1 0.18000000000000005 + 76 H -3.2498 -1.1665 1.5666 H 1 LIG1 0.17000000000000004 + 77 H -4.7687 0.8963 1.4222 H 1 LIG1 0.17000000000000004 + 78 H -5.3498 -1.2421 2.5766 H 1 LIG1 0.33999999999999997 + 79 H -6.1356 -1.5357 1.1609 H 1 LIG1 0.33999999999999997 + 80 H -4.3173 0.6585 -2.0523 H 1 LIG1 0.49 + 81 H -6.0512 0.2946 -0.3818 H 1 LIG1 0.44999999999999996 +@BOND + 1 39 3 1 + 2 38 3 1 + 3 3 40 1 + 4 3 25 1 + 5 43 4 1 + 6 41 4 1 + 7 36 2 1 + 8 4 25 1 + 9 4 42 1 + 10 25 2 1 + 11 25 19 1 + 12 2 35 1 + 13 2 37 1 + 14 71 19 1 + 15 70 19 1 + 16 19 20 1 + 17 20 29 1 + 18 20 72 1 + 19 20 73 1 + 20 29 31 1 + 21 27 31 2 + 22 28 31 1 + 23 28 80 1 + 24 31 30 1 + 25 30 21 1 + 26 75 21 1 + 27 26 81 1 + 28 26 23 1 + 29 66 16 1 + 30 21 74 1 + 31 21 22 1 + 32 67 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a/Biochemistry/Structures/Mol2_nwchem/KYOBSHFOBAOFBF-XVFCMESISA-K-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/KYOBSHFOBAOFBF-XVFCMESISA-K-Mulliken.mol2 new file mode 100644 index 00000000..839ea61b --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/KYOBSHFOBAOFBF-XVFCMESISA-K-Mulliken.mol2 @@ -0,0 +1,77 @@ +@MOLECULE +KYOBSHFOBAOFBF-XVFCMESISA-K 6044790 -1665.752595840571 + 34 35 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 0.6128 0.9247 3.7112 C.ar 1 LIG1 -0.33000000000000007 + 2 C -1.0748 -1.0739 -2.8771 C.3 1 LIG1 -0.08999999999999986 + 3 C 1.0891 0.5816 2.4880 C.ar 1 LIG1 0.2999999999999998 + 4 C 0.0286 -1.0137 -1.8224 C.3 1 LIG1 0.1299999999999999 + 5 C -0.7239 0.5072 4.1631 C.ar 1 LIG1 0.5199999999999996 + 6 C 0.3718 -2.3768 -1.1890 C.3 1 LIG1 0.09999999999999964 + 7 C 1.0677 -1.9740 0.1258 C.3 1 LIG1 0.08000000000000007 + 8 C 0.6660 -0.4852 0.3093 C.3 1 LIG1 0.28000000000000025 + 9 C 2.5954 0.8283 2.1837 C.2 1 LIG1 0.5099999999999998 + 10 C -0.9445 -0.7849 2.1875 C.ar 1 LIG1 0.6699999999999999 + 11 N -1.4131 -0.3879 3.3863 N.ar 1 LIG1 -0.6600000000000001 + 12 N 0.2450 -0.1392 1.6417 N.ar 1 LIG1 -0.5700000000000003 + 13 O -1.1748 0.9238 5.2582 O.2 1 LIG1 -0.6799999999999997 + 14 O 1.1979 -3.1944 -2.0148 O.3 1 LIG1 -0.6899999999999995 + 15 O 2.4804 -2.0971 -0.0439 O.3 1 LIG1 -0.7400000000000002 + 16 O 3.2257 -0.0886 1.5543 O.co2 1 LIG1 -0.6400000000000006 + 17 O 3.0940 1.8656 2.6611 O.co2 1 LIG1 -0.6300000000000008 + 18 O -1.4564 -1.6801 1.4889 O.2 1 LIG1 -0.6400000000000006 + 19 O -3.2727 0.9285 -3.3065 O.3 1 LIG1 -0.7100000000000009 + 20 O -1.0756 2.0879 -2.5172 O.3 1 LIG1 -0.75 + 21 O -1.6300 2.1069 -5.0109 O.2 1 LIG1 -0.6899999999999995 + 22 O -0.9619 -0.0789 -3.8824 O.3 1 LIG1 -0.5899999999999999 + 23 O -0.3307 -0.1974 -0.7019 O.3 1 LIG1 -0.5600000000000005 + 24 P -1.8873 1.3292 -3.7511 P.3 1 LIG1 1.0399999999999991 + 25 H 1.2493 1.4884 4.3829 H 1 LIG1 0.12 + 26 H -0.9736 -2.0486 -3.3802 H 1 LIG1 0.16000000000000003 + 27 H -2.0548 -1.0360 -2.3828 H 1 LIG1 0.16000000000000003 + 28 H 0.9428 -0.6232 -2.3046 H 1 LIG1 0.14 + 29 H -0.5548 -2.9165 -0.9688 H 1 LIG1 0.15000000000000002 + 30 H 0.7194 -2.5701 0.9731 H 1 LIG1 0.15000000000000002 + 31 H 1.5430 0.1195 0.0755 H 1 LIG1 0.17000000000000004 + 32 H 2.0934 -2.9247 -1.7243 H 1 LIG1 0.43000000000000005 + 33 H 2.8604 -1.3984 0.5665 H 1 LIG1 0.43999999999999995 + 34 H -1.0200 1.4953 -1.7413 H 1 LIG1 0.43999999999999995 +@BOND + 1 21 24 2 + 2 22 24 1 + 3 22 2 1 + 4 24 19 1 + 5 24 20 1 + 6 26 2 1 + 7 2 27 1 + 8 2 4 1 + 9 20 34 1 + 10 28 4 1 + 11 14 32 1 + 12 14 6 1 + 13 4 6 1 + 14 4 23 1 + 15 6 29 1 + 16 6 7 1 + 17 23 8 1 + 18 15 7 1 + 19 15 33 1 + 20 31 8 1 + 21 7 8 1 + 22 7 30 1 + 23 8 12 1 + 24 18 10 2 + 25 16 9 ar + 26 12 10 ar + 27 12 3 ar + 28 9 3 1 + 29 9 17 ar + 30 10 11 ar + 31 3 1 ar + 32 11 5 ar + 33 1 5 ar + 34 1 25 1 + 35 5 13 2 diff --git a/Biochemistry/Structures/Mol2_nwchem/KZJWDPNRJALLNS-VJSFXXLFSA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/KZJWDPNRJALLNS-VJSFXXLFSA-N-Mulliken.mol2 new file mode 100644 index 00000000..d5577a45 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/KZJWDPNRJALLNS-VJSFXXLFSA-N-Mulliken.mol2 @@ -0,0 +1,171 @@ +@MOLECULE +KZJWDPNRJALLNS-VJSFXXLFSA-N 6044791 -1209.8032820754697 + 80 83 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 1.7175 -4.9175 -4.5970 C.3 1 LIG1 -0.45999999999999996 + 2 C 0.8460 -3.3454 -0.5531 C.3 1 LIG1 -0.4800000000000004 + 3 C 2.0742 -5.3454 -1.3761 C.3 1 LIG1 -0.46999999999999975 + 4 C 4.4659 -0.1944 -0.4136 C.3 1 LIG1 -0.4800000000000004 + 5 C -3.3662 2.8127 -0.5468 C.3 1 LIG1 -0.4800000000000004 + 6 C 3.2271 2.5881 0.5257 C.3 1 LIG1 -0.4800000000000004 + 7 C 2.7049 -3.9550 -3.9231 C.3 1 LIG1 -0.2699999999999996 + 8 C 2.4063 -0.6106 -1.8323 C.3 1 LIG1 -0.29000000000000004 + 9 C 2.9043 -1.7602 -2.7374 C.3 1 LIG1 -0.29000000000000004 + 10 C -2.6149 2.1226 2.8852 C.2 1 LIG1 -0.23000000000000043 + 11 C -1.1372 2.3797 2.9346 C.3 1 LIG1 -0.3099999999999996 + 12 C 2.4047 0.0280 2.0648 C.3 1 LIG1 -0.2999999999999998 + 13 C 1.8242 1.2406 2.8431 C.3 1 LIG1 -0.2999999999999998 + 14 C -4.2556 -0.1710 -0.0928 C.3 1 LIG1 -0.29000000000000004 + 15 C -0.3343 1.8213 -0.8149 C.3 1 LIG1 -0.2999999999999998 + 16 C -2.8146 0.3591 -0.1751 C.3 1 LIG1 -0.29000000000000004 + 17 C 1.1053 2.3289 -0.7519 C.3 1 LIG1 -0.28000000000000025 + 18 C -4.7303 1.3876 1.8217 C.3 1 LIG1 -0.3700000000000001 + 19 C 2.0684 -3.8053 -1.3711 C.3 1 LIG1 -0.07000000000000028 + 20 C 2.9705 -0.5581 -0.3929 C.3 1 LIG1 -0.08000000000000007 + 21 C 2.1163 -3.0990 -2.7699 C.3 1 LIG1 -0.05999999999999961 + 22 C -3.2888 1.8383 1.7652 C.2 1 LIG1 0.16999999999999993 + 23 C -4.8346 -0.0619 1.3132 C.3 1 LIG1 0.15000000000000036 + 24 C -0.4185 1.7604 1.7254 C.3 1 LIG1 -0.11000000000000032 + 25 C 2.0720 0.2678 0.5685 C.3 1 LIG1 -0.1200000000000001 + 26 C 1.0944 2.1034 1.7819 C.3 1 LIG1 -0.08999999999999986 + 27 C -1.1268 2.2304 0.4384 C.3 1 LIG1 -0.09999999999999964 + 28 C -2.6388 1.8049 0.3793 C.3 1 LIG1 0.04999999999999982 + 29 C 1.8902 1.8201 0.4709 C.3 1 LIG1 0.08999999999999986 + 30 O -6.1855 -0.5145 1.2473 O.3 1 LIG1 -0.6899999999999995 + 31 H 1.3630 -5.7050 -3.9273 H 1 LIG1 0.15000000000000002 + 32 H 2.1798 -5.4050 -5.4630 H 1 LIG1 0.14 + 33 H 0.8371 -4.3689 -4.9569 H 1 LIG1 0.14 + 34 H 0.7772 -2.2602 -0.4570 H 1 LIG1 0.16000000000000003 + 35 H -0.0766 -3.6918 -1.0369 H 1 LIG1 0.14 + 36 H 0.8686 -3.7695 0.4585 H 1 LIG1 0.14 + 37 H 2.9175 -5.7673 -1.9320 H 1 LIG1 0.15000000000000002 + 38 H 2.1466 -5.7123 -0.3447 H 1 LIG1 0.14 + 39 H 1.1478 -5.7538 -1.7962 H 1 LIG1 0.15000000000000002 + 40 H 4.6573 0.7124 -0.9939 H 1 LIG1 0.15000000000000002 + 41 H 4.8665 -0.0388 0.5933 H 1 LIG1 0.15000000000000002 + 42 H 5.0505 -1.0005 -0.8703 H 1 LIG1 0.14 + 43 H -3.3533 3.8161 -0.1070 H 1 LIG1 0.14 + 44 H -2.8725 2.8657 -1.5228 H 1 LIG1 0.15000000000000002 + 45 H -4.4094 2.5419 -0.7269 H 1 LIG1 0.16000000000000003 + 46 H 3.7480 2.5467 -0.4350 H 1 LIG1 0.15000000000000002 + 47 H 3.0426 3.6461 0.7497 H 1 LIG1 0.14 + 48 H 3.9091 2.2015 1.2886 H 1 LIG1 0.15000000000000002 + 49 H 3.5956 -4.4967 -3.5778 H 1 LIG1 0.14 + 50 H 3.0697 -3.2706 -4.6992 H 1 LIG1 0.13 + 51 H 2.6686 0.3350 -2.3230 H 1 LIG1 0.14 + 52 H 1.3089 -0.6316 -1.8102 H 1 LIG1 0.14 + 53 H 3.9561 -1.9875 -2.5128 H 1 LIG1 0.13 + 54 H 2.9050 -1.3779 -3.7660 H 1 LIG1 0.13 + 55 H -3.1525 2.1310 3.8336 H 1 LIG1 0.12 + 56 H -0.9305 3.4629 2.9605 H 1 LIG1 0.14 + 57 H -0.7295 1.9810 3.8723 H 1 LIG1 0.15000000000000002 + 58 H 3.4856 -0.0463 2.2215 H 1 LIG1 0.14 + 59 H 1.9821 -0.9262 2.3999 H 1 LIG1 0.13 + 60 H 2.6277 1.8149 3.3172 H 1 LIG1 0.14 + 61 H 1.1534 0.9276 3.6492 H 1 LIG1 0.14 + 62 H -4.9141 0.3866 -0.7702 H 1 LIG1 0.14 + 63 H -4.2923 -1.2171 -0.4180 H 1 LIG1 0.14 + 64 H -0.8183 2.2121 -1.7184 H 1 LIG1 0.13 + 65 H -0.3320 0.7319 -0.9196 H 1 LIG1 0.15000000000000002 + 66 H -2.1536 -0.3137 0.3885 H 1 LIG1 0.14 + 67 H -2.4871 0.3177 -1.2200 H 1 LIG1 0.15000000000000002 + 68 H 1.0878 3.4288 -0.7067 H 1 LIG1 0.12 + 69 H 1.6395 2.0760 -1.6740 H 1 LIG1 0.13 + 70 H -5.1080 1.4496 2.8510 H 1 LIG1 0.15000000000000002 + 71 H -5.3885 2.0067 1.1979 H 1 LIG1 0.14 + 72 H 2.9791 -3.5024 -0.8334 H 1 LIG1 0.13 + 73 H 2.9139 -1.5740 0.0206 H 1 LIG1 0.13 + 74 H 1.0790 -2.8587 -3.0544 H 1 LIG1 0.10999999999999999 + 75 H -4.2451 -0.7043 1.9915 H 1 LIG1 0.12 + 76 H -0.5331 0.6684 1.7974 H 1 LIG1 0.13 + 77 H 1.0684 -0.1484 0.4163 H 1 LIG1 0.14 + 78 H 1.1706 3.1738 2.0175 H 1 LIG1 0.10999999999999999 + 79 H -1.1191 3.3325 0.4728 H 1 LIG1 0.10999999999999999 + 80 H -6.5573 -0.4583 2.1416 H 1 LIG1 0.42000000000000004 +@BOND + 1 32 1 1 + 2 33 1 1 + 3 50 7 1 + 4 1 31 1 + 5 1 7 1 + 6 7 49 1 + 7 7 21 1 + 8 54 9 1 + 9 74 21 1 + 10 21 9 1 + 11 21 19 1 + 12 9 53 1 + 13 9 8 1 + 14 51 8 1 + 15 37 3 1 + 16 8 52 1 + 17 8 20 1 + 18 39 3 1 + 19 64 15 1 + 20 69 17 1 + 21 44 5 1 + 22 3 19 1 + 23 3 38 1 + 24 19 72 1 + 25 19 2 1 + 26 67 16 1 + 27 35 2 1 + 28 40 4 1 + 29 65 15 1 + 30 42 4 1 + 31 15 17 1 + 32 15 27 1 + 33 62 14 1 + 34 17 68 1 + 35 17 29 1 + 36 45 5 1 + 37 2 34 1 + 38 2 36 1 + 39 5 43 1 + 40 5 28 1 + 41 46 6 1 + 42 63 14 1 + 43 4 20 1 + 44 4 41 1 + 45 20 73 1 + 46 20 25 1 + 47 16 14 1 + 48 16 28 1 + 49 16 66 1 + 50 14 23 1 + 51 28 27 1 + 52 28 22 1 + 53 77 25 1 + 54 27 79 1 + 55 27 24 1 + 56 29 6 1 + 57 29 25 1 + 58 29 26 1 + 59 6 47 1 + 60 6 48 1 + 61 25 12 1 + 62 71 18 1 + 63 30 23 1 + 64 30 80 1 + 65 23 18 1 + 66 23 75 1 + 67 24 26 1 + 68 24 76 1 + 69 24 11 1 + 70 22 18 1 + 71 22 10 2 + 72 26 78 1 + 73 26 13 1 + 74 18 70 1 + 75 12 58 1 + 76 12 59 1 + 77 12 13 1 + 78 13 60 1 + 79 13 61 1 + 80 10 11 1 + 81 10 55 1 + 82 11 56 1 + 83 11 57 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/KZSNJWFQEVHDMF-BYPYZUCNSA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/KZSNJWFQEVHDMF-BYPYZUCNSA-N-Mulliken.mol2 new file mode 100644 index 00000000..559dfa53 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/KZSNJWFQEVHDMF-BYPYZUCNSA-N-Mulliken.mol2 @@ -0,0 +1,45 @@ +@MOLECULE +KZSNJWFQEVHDMF-BYPYZUCNSA-N 6044793 -402.25193363947085 + 19 18 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 CG1 1.7032 1.1437 0.1352 C.3 1 VAL1 -0.46999999999999975 + 2 CG2 1.5575 -0.6554 1.9047 C.3 1 VAL1 -0.45999999999999996 + 3 CB 1.1027 -0.2203 0.5060 C.3 1 VAL1 -0.07000000000000028 + 4 CA -0.4481 -0.2247 0.4217 C.3 1 VAL1 -0.040000000000000036 + 5 C -0.8884 0.2810 -0.9506 C.2 1 VAL1 0.5800000000000001 + 6 N -0.9631 -1.5714 0.6819 N.3 1 VAL1 -0.75 + 7 O -0.9183 -0.4031 -1.9521 O.2 1 VAL1 -0.5199999999999996 + 8 OXT -1.2385 1.5901 -0.9465 O.3 1 VAL1 -0.5800000000000001 + 9 HG11 1.3120 1.9332 0.7887 H 1 VAL1 0.15000000000000002 + 10 HG12 1.4853 1.4307 -0.8989 H 1 VAL1 0.16000000000000003 + 11 HG13 2.7924 1.1205 0.2516 H 1 VAL1 0.16000000000000003 + 12 HG21 1.2668 0.0937 2.6532 H 1 VAL1 0.15000000000000002 + 13 HG22 1.1043 -1.6091 2.1843 H 1 VAL1 0.15000000000000002 + 14 HG23 2.6486 -0.7554 1.9390 H 1 VAL1 0.15000000000000002 + 15 HB 1.4535 -0.9627 -0.2264 H 1 VAL1 0.14 + 16 HA -0.8398 0.4562 1.1860 H 1 VAL1 0.17000000000000004 + 17 H1 -1.9786 -1.5402 0.7619 H 1 VAL1 0.32999999999999996 + 18 H2 -0.7689 -2.1453 -0.1397 H 1 VAL1 0.31999999999999995 + 19 HXT -1.4730 1.8168 -1.8673 H 1 VAL1 0.43999999999999995 +@BOND + 1 7 5 2 + 2 19 8 1 + 3 5 8 1 + 4 5 4 1 + 5 10 1 1 + 6 15 3 1 + 7 18 6 1 + 8 1 11 1 + 9 1 3 1 + 10 1 9 1 + 11 4 3 1 + 12 4 6 1 + 13 4 16 1 + 14 3 2 1 + 15 6 17 1 + 16 2 14 1 + 17 2 13 1 + 18 2 12 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/LABSPYBHMPDTEL-LIZSDCNHSA-L-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/LABSPYBHMPDTEL-LIZSDCNHSA-L-Mulliken.mol2 new file mode 100644 index 00000000..b9b4f587 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/LABSPYBHMPDTEL-LIZSDCNHSA-L-Mulliken.mol2 @@ -0,0 +1,105 @@ +@MOLECULE +LABSPYBHMPDTEL-LIZSDCNHSA-L 11095289 -1864.399163591787 + 48 49 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C -4.7100 -1.1629 0.0813 C.3 1 LIG1 -0.08000000000000007 + 2 C 3.1164 0.7468 -1.0471 C.3 1 LIG1 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LIG1 0.18000000000000005 + 110 H -6.9847 1.7050 0.3498 H 1 LIG1 0.17000000000000004 + 111 H -4.0639 -0.8158 -0.1654 H 1 LIG1 0.19999999999999996 + 112 H -4.9610 -1.3273 1.2764 H 1 LIG1 0.19999999999999996 + 113 H -5.3869 0.9362 1.9771 H 1 LIG1 0.18999999999999995 + 114 H 5.0315 -8.4343 13.7890 H 1 LIG1 0.43000000000000005 + 115 H 0.4666 5.6656 -15.5951 H 1 LIG1 0.43000000000000005 + 116 H -6.1308 1.3187 -1.6725 H 1 LIG1 0.43999999999999995 +@BOND + 1 41 115 1 + 2 41 34 1 + 3 107 34 1 + 4 34 108 1 + 5 34 30 1 + 6 99 30 1 + 7 30 100 1 + 8 30 26 1 + 9 91 26 1 + 10 83 22 1 + 11 26 22 1 + 12 26 92 1 + 13 22 84 1 + 14 22 18 1 + 15 75 18 1 + 16 18 76 1 + 17 18 14 1 + 18 68 14 1 + 19 14 10 2 + 20 53 6 1 + 21 10 6 1 + 22 10 61 1 + 23 6 54 1 + 24 6 2 1 + 25 2 48 1 + 26 2 4 2 + 27 57 8 1 + 28 64 12 1 + 29 4 8 1 + 30 4 50 1 + 31 8 12 1 + 32 8 58 1 + 33 12 65 1 + 34 12 16 1 + 35 71 16 1 + 36 16 72 1 + 37 16 20 1 + 38 95 28 1 + 39 87 24 1 + 40 79 20 1 + 41 20 24 1 + 42 20 80 1 + 43 24 28 1 + 44 24 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a/Biochemistry/Structures/Mol2_nwchem/RCWCGLALNCIQNM-VKHMYHEASA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/RCWCGLALNCIQNM-VKHMYHEASA-N-Mulliken.mol2 new file mode 100644 index 00000000..2aba8fed --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/RCWCGLALNCIQNM-VKHMYHEASA-N-Mulliken.mol2 @@ -0,0 +1,41 @@ +@MOLECULE +RCWCGLALNCIQNM-VKHMYHEASA-N 6045164 -2764.184661802554 + 17 16 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 0.1325 0.1439 -0.8564 C.3 1 LIG1 -0.2699999999999996 + 2 C -0.3202 -1.3152 -0.8736 C.3 1 LIG1 -0.34999999999999964 + 3 CA -0.4486 0.9472 0.3273 C.3 1 LIG1 -0.05999999999999961 + 4 C 0.1238 2.3633 0.3083 C.2 1 LIG1 0.5800000000000001 + 5 N -1.9065 0.9251 0.2907 N.3 1 LIG1 -0.7400000000000002 + 6 O -0.5117 3.3671 0.0679 O.2 1 LIG1 -0.5099999999999998 + 7 OXT 1.4533 2.3797 0.5729 O.3 1 LIG1 -0.5800000000000001 + 8 SE 0.3474 -2.4132 0.6513 Se 1 LIG1 -0.21000000000000085 + 9 H -0.2042 0.6142 -1.7933 H 1 LIG1 0.17000000000000004 + 10 H 1.2253 0.2120 -0.8396 H 1 LIG1 0.17000000000000004 + 11 H -1.4073 -1.3719 -0.7871 H 1 LIG1 0.18999999999999995 + 12 H -0.0121 -1.8123 -1.7957 H 1 LIG1 0.19999999999999996 + 13 HA -0.1112 0.4648 1.2521 H 1 LIG1 0.19999999999999996 + 14 H1 -2.2738 1.2674 1.1766 H 1 LIG1 0.32999999999999996 + 15 H2 -2.2215 1.6002 -0.4067 H 1 LIG1 0.31999999999999995 + 16 HXT 1.7361 3.3123 0.5186 H 1 LIG1 0.44999999999999996 + 17 H 1.7736 -2.2951 0.2632 H 1 LIG1 0.13 +@BOND + 1 12 2 1 + 2 9 1 1 + 3 2 1 1 + 4 2 11 1 + 5 2 8 1 + 6 1 10 1 + 7 1 3 1 + 8 15 5 1 + 9 6 4 2 + 10 17 8 1 + 11 5 3 1 + 12 5 14 1 + 13 4 3 1 + 14 4 7 1 + 15 3 13 1 + 16 16 7 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/RDHQFKQIGNGIED-MRVPVSSYSA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/RDHQFKQIGNGIED-MRVPVSSYSA-N-Mulliken.mol2 new file mode 100644 index 00000000..a7c68cad --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/RDHQFKQIGNGIED-MRVPVSSYSA-N-Mulliken.mol2 @@ -0,0 +1,70 @@ +@MOLECULE +RDHQFKQIGNGIED-MRVPVSSYSA-N 6045165 -708.6166273546894 + 31 31 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C -0.3155 -0.5971 2.8737 C.3 1 LIG1 -0.5099999999999998 + 2 C 1.3378 -2.2306 -0.0550 C.3 1 LIG1 -0.3200000000000003 + 3 C 1.4627 -2.3155 -2.4983 C.3 1 LIG1 -0.33000000000000007 + 4 C 2.7959 -0.6627 -1.2695 C.3 1 LIG1 -0.33000000000000007 + 5 C -1.0697 1.4951 -0.6439 C.3 1 LIG1 -0.41000000000000014 + 6 C 0.3192 -0.4041 -1.4882 C.3 1 LIG1 -0.16000000000000014 + 7 C -0.7366 -0.2203 1.4578 C.3 1 LIG1 0.7000000000000002 + 8 C 0.2939 0.7682 -0.4888 C.3 1 LIG1 0.13999999999999968 + 9 C -1.6485 1.9566 0.6984 C.2 1 LIG1 0.5999999999999996 + 10 N 1.4859 -1.3916 -1.3157 N.4 1 LIG1 -0.3700000000000001 + 11 O -1.3385 -1.0587 0.7318 O.3 1 LIG1 -0.6699999999999999 + 12 O -2.2136 3.0290 0.8027 O.2 1 LIG1 -0.5600000000000005 + 13 O -1.5347 1.1055 1.7058 O.3 1 LIG1 -0.5299999999999994 + 14 O 0.5460 0.3553 0.8281 O.3 1 LIG1 -0.5800000000000001 + 15 H -1.2167 -0.8264 3.4478 H 1 LIG1 0.15000000000000002 + 16 H 0.2316 0.2118 3.3632 H 1 LIG1 0.15000000000000002 + 17 H 0.3091 -1.4965 2.8360 H 1 LIG1 0.16000000000000003 + 18 H 0.2806 -2.4597 0.0909 H 1 LIG1 0.20999999999999996 + 19 H 1.9635 -3.1182 -0.1722 H 1 LIG1 0.19999999999999996 + 20 H 1.6508 -1.6237 0.7880 H 1 LIG1 0.20999999999999996 + 21 H 1.5722 -1.7333 -3.4150 H 1 LIG1 0.21999999999999997 + 22 H 2.2828 -3.0313 -2.4123 H 1 LIG1 0.21999999999999997 + 23 H 0.5076 -2.8429 -2.5045 H 1 LIG1 0.21999999999999997 + 24 H 2.8998 -0.0554 -2.1713 H 1 LIG1 0.20999999999999996 + 25 H 2.8007 -0.0314 -0.3820 H 1 LIG1 0.21999999999999997 + 26 H 3.6036 -1.3960 -1.2154 H 1 LIG1 0.21999999999999997 + 27 H -0.9915 2.3692 -1.2937 H 1 LIG1 0.17000000000000004 + 28 H -1.8169 0.8130 -1.0627 H 1 LIG1 0.18999999999999995 + 29 H -0.5834 -0.9955 -1.3477 H 1 LIG1 0.20999999999999996 + 30 H 0.3970 -0.0306 -2.5155 H 1 LIG1 0.19999999999999996 + 31 H 1.0941 1.4760 -0.7436 H 1 LIG1 0.17000000000000004 +@BOND + 1 21 3 1 + 2 30 6 1 + 3 23 3 1 + 4 3 22 1 + 5 3 10 1 + 6 24 4 1 + 7 6 29 1 + 8 6 10 1 + 9 6 8 1 + 10 10 4 1 + 11 10 2 1 + 12 27 5 1 + 13 4 26 1 + 14 4 25 1 + 15 28 5 1 + 16 31 8 1 + 17 5 8 1 + 18 5 9 1 + 19 8 14 1 + 20 19 2 1 + 21 2 18 1 + 22 2 20 1 + 23 9 12 2 + 24 9 13 1 + 25 11 7 1 + 26 14 7 1 + 27 7 13 1 + 28 7 1 1 + 29 17 1 1 + 30 1 16 1 + 31 1 15 1 diff --git a/Biochemistry/Structures/Mol2_nwchem/README.md b/Biochemistry/Structures/Mol2_nwchem/README.md new file mode 100644 index 00000000..b9878cb3 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/README.md @@ -0,0 +1,11 @@ +mol2: + +mol2 files of each compound is generated from the NWChem optimized geometeries for Yeast (Yarrowia lipolytica). +InChIKey string is used to label each compound and partial charges are taken from the NWChem optimized geometries. + +NWChem: + NWChem computational chemistry cod was used to optimize the structure of each compound. The compound list of yeast is taken from YarrowiaCyc. + + +InChIKey: + InChIKey string is used to label each compound and partial charges are taken from the NWChem optimized geometries. diff --git a/Biochemistry/Structures/Mol2_nwchem/RFMMMVDNIPUKGG-YFKPBYRVSA-L-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/RFMMMVDNIPUKGG-YFKPBYRVSA-L-Mulliken.mol2 new file mode 100644 index 00000000..8900e2f6 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/RFMMMVDNIPUKGG-YFKPBYRVSA-L-Mulliken.mol2 @@ -0,0 +1,51 @@ +@MOLECULE +RFMMMVDNIPUKGG-YFKPBYRVSA-L 6045167 -703.1991872684762 + 22 21 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 0.3102 2.2177 -0.5157 C.3 0 UNK0 -0.5599999999999996 + 2 CB 0.3238 -1.5888 -0.2767 C.3 1 GLU1 -0.28000000000000025 + 3 CG 1.6050 -1.0800 0.4175 C.3 1 GLU1 -0.3700000000000001 + 4 C 0.6469 1.4364 -1.8245 C.2 0 UNK0 0.46999999999999975 + 5 CA -0.5565 -0.5712 -1.0854 C.3 1 GLU1 -0.04999999999999982 + 6 CD 1.5298 -0.8270 1.9412 C.2 1 GLU1 0.5499999999999998 + 7 C -1.6874 0.1339 -0.2708 C.2 1 GLU1 0.5599999999999996 + 8 N 0.2235 0.1933 -2.0405 N.am 1 GLU1 -0.5999999999999996 + 9 O 1.3268 2.0891 -2.6674 O.2 0 UNK0 -0.7200000000000006 + 10 OE2 2.5508 -1.0626 2.6201 O.co2 1 GLU1 -0.6500000000000004 + 11 OE1 0.4211 -0.3720 2.3995 O.co2 1 GLU1 -0.6699999999999999 + 12 O -2.6725 0.5761 -0.8574 O.2 1 GLU1 -0.5800000000000001 + 13 OXT -1.6320 0.1961 1.0565 O.3 1 GLU1 -0.6600000000000001 + 14 H 0.4508 1.6378 0.4031 H 0 UNK0 0.14 + 15 H -0.7374 2.5471 -0.5252 H 0 UNK0 0.15000000000000002 + 16 H 0.9523 3.1046 -0.4815 H 0 UNK0 0.13 + 17 HB1 -0.3055 -2.1325 0.4451 H 1 GLU1 0.13 + 18 HB2 0.6383 -2.3227 -1.0320 H 1 GLU1 0.13 + 19 HG1 2.4278 -1.7892 0.2600 H 1 GLU1 0.13 + 20 HG2 1.9163 -0.1528 -0.0818 H 1 GLU1 0.15000000000000002 + 21 HA -1.1944 -1.2337 -1.7023 H 1 GLU1 0.13 + 22 HXT -0.7284 -0.0921 1.4946 H 1 GLU1 0.47 +@BOND + 1 9 4 2 + 2 8 4 am + 3 8 5 1 + 4 4 1 1 + 5 21 5 1 + 6 5 2 1 + 7 5 7 1 + 8 18 2 1 + 9 12 7 2 + 10 15 1 1 + 11 1 16 1 + 12 1 14 1 + 13 2 3 1 + 14 2 17 1 + 15 7 13 1 + 16 20 3 1 + 17 19 3 1 + 18 3 6 1 + 19 13 22 1 + 20 6 11 ar + 21 6 10 ar diff --git a/Biochemistry/Structures/Mol2_nwchem/RFSUNEUAIZKAJO-ARQDHWQXSA-N-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/RFSUNEUAIZKAJO-ARQDHWQXSA-N-Mulliken.mol2 new file mode 100644 index 00000000..30308a19 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/RFSUNEUAIZKAJO-ARQDHWQXSA-N-Mulliken.mol2 @@ -0,0 +1,56 @@ +@MOLECULE +RFSUNEUAIZKAJO-ARQDHWQXSA-N 6045168 -687.0138926787384 + 24 24 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 C 0.3902 0.9668 -2.4538 C.3 1 LIG1 -0.05999999999999961 + 2 C -1.4664 -1.2502 1.0814 C.3 1 LIG1 -0.05999999999999961 + 3 C -0.3724 0.5876 -1.1837 C.3 1 LIG1 0.11000000000000032 + 4 C 0.1558 1.2699 0.1082 C.3 1 LIG1 0.05999999999999961 + 5 C 0.7353 0.0900 0.9060 C.3 1 LIG1 0.07000000000000028 + 6 C -0.0982 -1.1104 0.4122 C.3 1 LIG1 0.4800000000000004 + 7 O 0.1213 2.2944 -2.8661 O.3 1 LIG1 -0.6600000000000001 + 8 O -1.3206 -1.5087 2.4688 O.3 1 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a/Biochemistry/Structures/Mol2_nwchem/VYOIELONWKIZJS-YFKPBYRVSA-O-Mulliken.mol2 b/Biochemistry/Structures/Mol2_nwchem/VYOIELONWKIZJS-YFKPBYRVSA-O-Mulliken.mol2 new file mode 100644 index 00000000..41420566 --- /dev/null +++ b/Biochemistry/Structures/Mol2_nwchem/VYOIELONWKIZJS-YFKPBYRVSA-O-Mulliken.mol2 @@ -0,0 +1,48 @@ +@MOLECULE +VYOIELONWKIZJS-YFKPBYRVSA-O 6045378 -473.8550333018358 + 20 20 0 0 0 +SMALL +MULLIKEN NwChem + +@ATOM + 1 CB 0.4975 1.1000 0.8527 C.3 1 HIS1 -0.34999999999999964 + 2 CD2 -0.0767 -1.3313 -0.0268 C.ar 1 HIS1 -0.1200000000000001 + 3 C 1.3554 1.1814 -1.5861 C.2 1 HIS1 0.28000000000000025 + 4 CE1 -0.7867 -2.1898 1.7967 C.ar 1 HIS1 0.20000000000000018 + 5 CA 0.3474 1.7142 -0.5538 C.3 1 HIS1 -0.09999999999999964 + 6 CG 0.0197 -0.3211 0.9180 C.ar 1 HIS1 0.28000000000000025 + 7 N -1.0170 1.4388 -1.1467 N.4 1 HIS1 -0.7300000000000004 + 8 NE2 -0.5807 -2.4789 0.5320 N.ar 1 HIS1 -0.4900000000000002 + 9 ND1 -0.4527 -0.8946 2.0838 N.ar 1 HIS1 -0.5899999999999999 + 10 O 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