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Nwchem mol2 #171

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d2254be
NWChem optimized structures (mol2 format) of Yeast
Jan 6, 2020
ae34a7c
NWChem optimized structures (mol2 format) of Yeast
Jan 6, 2020
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83 changes: 83 additions & 0 deletions Biochemistry/Structures/Mol2_nwchem/ABCOOORLYAOBOZ-KQYNXXCUSA-L-Mulliken.mol2
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@<TRIPOS>MOLECULE
ABCOOORLYAOBOZ-KQYNXXCUSA-L 11070745 -1626.4420712107265
37 38 0 0 0
SMALL
MULLIKEN NwChem

@<TRIPOS>ATOM
1 C 2.1964 1.7556 0.0791 C.3 1 LIG1 -0.08000000000000007
2 C -1.4027 0.0571 -1.5546 C.ar 1 LIG1 0.17999999999999972
3 C -3.5576 -1.4998 1.8364 C.2 1 LIG1 0.28000000000000025
4 C 1.3774 0.7439 0.8802 C.3 1 LIG1 0.13999999999999968
5 C -3.5292 -0.2180 -1.5331 C.ar 1 LIG1 0.08000000000000007
6 C 1.4604 -0.7345 0.4534 C.3 1 LIG1 0.08000000000000007
7 C 0.1464 -1.2765 1.0383 C.3 1 LIG1 0.08000000000000007
8 C -4.8947 -0.3444 -2.0630 C.2 1 LIG1 0.5
9 C -3.1297 -0.3711 -0.1905 C.ar 1 LIG1 0.45999999999999996
10 C -0.8264 -0.0856 0.8918 C.3 1 LIG1 0.25
11 N -5.8795 -0.3450 -1.0891 N.am 1 LIG1 -0.79
12 N -2.4361 0.0395 -2.3508 N.ar 1 LIG1 -0.5700000000000003
13 N -3.9045 -0.5863 0.9079 N.am 1 LIG1 -0.6200000000000001
14 N -1.7378 -0.1863 -0.2315 N.ar 1 LIG1 -0.45999999999999996
15 O -4.1975 -1.7690 2.8611 O.2 1 LIG1 -0.5999999999999996
16 O 2.5398 -1.4532 0.9909 O.3 1 LIG1 -0.7300000000000004
17 O 0.3427 -1.5549 2.4189 O.3 1 LIG1 -0.6899999999999995
18 O -5.1799 -0.4241 -3.2642 O.2 1 LIG1 -0.6300000000000008
19 O 4.4146 -0.3239 -0.4250 O.2 1 LIG1 -0.7100000000000009
20 O 4.7108 1.8493 -1.6886 O.3 1 LIG1 -0.7200000000000006
21 O 6.0314 1.5718 0.5096 O.3 1 LIG1 -0.6799999999999997
22 O 3.5215 1.8798 0.5890 O.3 1 LIG1 -0.5800000000000001
23 O -0.0098 1.0807 0.7183 O.3 1 LIG1 -0.5500000000000007
24 P 4.7837 1.1254 -0.1856 P.3 1 LIG1 1.0899999999999999
25 H 1.7136 2.7354 0.1864 H 1 LIG1 0.17000000000000004
26 H 2.1954 1.4981 -0.9876 H 1 LIG1 0.17000000000000004
27 H -0.3826 0.2745 -1.8397 H 1 LIG1 0.18999999999999995
28 H -2.6168 -2.0758 1.6268 H 1 LIG1 0.06999999999999995
29 H 1.6708 0.8162 1.9377 H 1 LIG1 0.14
30 H 1.4402 -0.7915 -0.6461 H 1 LIG1 0.15000000000000002
31 H -0.2334 -2.1610 0.5097 H 1 LIG1 0.16000000000000003
32 H -1.4337 0.0079 1.7961 H 1 LIG1 0.18000000000000005
33 H -6.7655 -0.7266 -1.3903 H 1 LIG1 0.33999999999999997
34 H -5.5708 -0.4950 -0.1218 H 1 LIG1 0.36
35 H 3.3639 -1.0780 0.5516 H 1 LIG1 0.45999999999999996
36 H 1.2960 -1.7633 2.4745 H 1 LIG1 0.43000000000000005
37 H 5.2212 2.6685 -1.5956 H 1 LIG1 0.44999999999999996
@<TRIPOS>BOND
1 18 8 2
2 12 2 ar
3 12 5 ar
4 8 5 1
5 8 11 am
6 27 2 1
7 20 37 1
8 20 24 1
9 2 14 ar
10 5 9 ar
11 33 11 1
12 11 34 1
13 26 1 1
14 30 6 1
15 19 24 2
16 14 9 ar
17 14 10 1
18 9 13 1
19 24 21 1
20 24 22 1
21 1 25 1
22 1 22 1
23 1 4 1
24 6 4 1
25 6 16 1
26 6 7 1
27 31 7 1
28 35 16 1
29 23 4 1
30 23 10 1
31 4 29 1
32 10 7 1
33 10 32 1
34 13 3 am
35 7 17 1
36 28 3 1
37 3 15 2
38 17 36 1
160 changes: 160 additions & 0 deletions Biochemistry/Structures/Mol2_nwchem/ACFIXJIJDZMPPO-NNYOXOHSSA-J-Mulliken.mol2
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@<TRIPOS>MOLECULE
ACFIXJIJDZMPPO-NNYOXOHSSA-J 11070853 -3502.336353129463
74 78 0 0 0
SMALL
MULLIKEN NwChem

@<TRIPOS>ATOM
1 C -9.0833 -2.0006 -1.0454 C.2 1 LIG1 -0.1900000000000004
2 C -10.5057 -1.4942 -1.0267 C.3 1 LIG1 -0.33999999999999986
3 C -8.0218 -1.2107 -1.2674 C.2 1 LIG1 0.03000000000000025
4 C -9.4519 0.6999 -1.5145 C.2 1 LIG1 -0.08999999999999986
5 C -3.9277 0.1065 0.1528 C.3 1 LIG1 -0.04999999999999982
6 C 2.6766 -1.3969 -0.2327 C.3 1 LIG1 -0.08999999999999986
7 C 6.7829 0.1179 -3.4180 C.ar 1 LIG1 0.15000000000000036
8 C 8.5486 -0.8875 0.4418 C.ar 1 LIG1 0.21999999999999975
9 C -10.5736 0.0026 -1.2556 C.2 1 LIG1 0.03000000000000025
10 C -4.8889 1.1737 -0.3547 C.3 1 LIG1 0.1299999999999999
11 C 3.8011 -1.1111 0.7641 C.3 1 LIG1 0.1299999999999999
12 C 8.6755 -0.4116 -1.6275 C.ar 1 LIG1 0.1900000000000004
13 C -5.7580 1.7870 0.7699 C.3 1 LIG1 0.07000000000000028
14 C 4.0767 0.3639 1.1253 C.3 1 LIG1 0.08999999999999986
15 C -7.1053 1.1058 0.5360 C.3 1 LIG1 0.09999999999999964
16 C 5.5943 0.3654 1.4945 C.3 1 LIG1 0.09999999999999964
17 C 9.0176 -0.0400 -2.9292 C.ar 1 LIG1 0.41999999999999993
18 C -11.9866 0.6178 -1.3640 C.2 1 LIG1 0.41999999999999993
19 C 7.2935 -0.4832 -1.3380 C.ar 1 LIG1 0.5300000000000002
20 C -7.1227 1.0387 -1.0006 C.3 1 LIG1 0.25
21 C 6.0923 -0.9760 0.8863 C.3 1 LIG1 0.25
22 N 10.3584 0.0500 -3.3221 N.pl3 1 LIG1 -0.7800000000000002
23 N -12.2067 1.8643 -0.9688 N.am 1 LIG1 -0.8399999999999999
24 N 8.0639 0.2311 -3.8349 N.ar 1 LIG1 -0.54
25 N 6.3123 -0.2244 -2.2197 N.ar 1 LIG1 -0.5300000000000002
26 N 9.4430 -0.6701 -0.5096 N.ar 1 LIG1 -0.5999999999999996
27 N -8.1364 0.1583 -1.5579 N.pl3 1 LIG1 -0.45999999999999996
28 N 7.2395 -0.8326 -0.0114 N.ar 1 LIG1 -0.5300000000000002
29 O -5.9041 3.1951 0.5724 O.3 1 LIG1 -0.6899999999999995
30 O 3.3268 0.8373 2.2352 O.3 1 LIG1 -0.6999999999999993
31 O -8.1718 1.8644 1.0969 O.3 1 LIG1 -0.6799999999999997
32 O -12.8458 -0.1744 -1.8520 O.2 1 LIG1 -0.7100000000000009
33 O 7.8357 -1.1098 3.3196 O.3 1 LIG1 -0.7699999999999996
34 O 8.1074 1.3063 2.4848 O.2 1 LIG1 -0.7799999999999994
35 O 7.2376 0.8623 4.9278 O.3 1 LIG1 -0.7300000000000004
36 O -1.2058 -1.8054 -1.7715 O.2 1 LIG1 -0.6600000000000001
37 O -2.7076 -2.5461 0.2971 O.3 1 LIG1 -0.6699999999999999
38 O 0.6450 0.4531 1.9827 O.3 1 LIG1 -0.6999999999999993
39 O 0.7934 0.9024 -0.5919 O.2 1 LIG1 -0.6300000000000008
40 O -3.0527 -0.2833 -0.8835 O.3 1 LIG1 -0.5800000000000001
41 O 1.4000 -1.4156 0.4208 O.3 1 LIG1 -0.5600000000000005
42 O -5.8190 0.6140 -1.3294 O.3 1 LIG1 -0.5600000000000005
43 O 5.0189 -1.5748 0.1680 O.3 1 LIG1 -0.5500000000000007
44 O 5.6997 0.3653 2.8814 O.3 1 LIG1 -0.6999999999999993
45 O -1.0083 -0.6608 0.5884 O.3 1 LIG1 -0.6300000000000008
46 P 7.4501 0.3770 3.5087 P.3 1 LIG1 1.0299999999999994
47 P -1.9883 -1.5293 -0.5348 P.3 1 LIG1 1.1500000000000004
48 P 0.4655 -0.0806 0.4733 P.3 1 LIG1 1.1799999999999997
49 H -8.9045 -3.0638 -0.8907 H 1 LIG1 0.14
50 H -11.0035 -1.7513 -0.0738 H 1 LIG1 0.14
51 H -11.1393 -1.9696 -1.7915 H 1 LIG1 0.14
52 H -6.9986 -1.5719 -1.2644 H 1 LIG1 0.17000000000000004
53 H -9.5031 1.7561 -1.7712 H 1 LIG1 0.17000000000000004
54 H -4.4911 -0.7556 0.5374 H 1 LIG1 0.16000000000000003
55 H -3.3569 0.5381 0.9910 H 1 LIG1 0.16000000000000003
56 H 2.6828 -0.6695 -1.0501 H 1 LIG1 0.18000000000000005
57 H 2.8230 -2.3981 -0.6502 H 1 LIG1 0.18999999999999995
58 H 6.0301 0.3506 -4.1712 H 1 LIG1 0.16000000000000003
59 H 8.7070 -1.0664 1.5114 H 1 LIG1 0.21999999999999997
60 H -4.3190 1.9721 -0.8432 H 1 LIG1 0.16000000000000003
61 H 3.5969 -1.6569 1.7001 H 1 LIG1 0.16000000000000003
62 H -5.3389 1.5861 1.7660 H 1 LIG1 0.16000000000000003
63 H 3.8663 0.9999 0.2584 H 1 LIG1 0.17000000000000004
64 H -7.0930 0.0799 0.9304 H 1 LIG1 0.16000000000000003
65 H 6.1412 1.2081 1.0516 H 1 LIG1 0.14
66 H -7.3295 2.0506 -1.3874 H 1 LIG1 0.16000000000000003
67 H 6.4357 -1.5974 1.7210 H 1 LIG1 0.18999999999999995
68 H 10.9613 0.2046 -2.5195 H 1 LIG1 0.36
69 H 10.4867 0.7473 -4.0476 H 1 LIG1 0.36
70 H -11.3351 2.2235 -0.5598 H 1 LIG1 0.26
71 H -6.8184 3.3820 0.8542 H 1 LIG1 0.43000000000000005
72 H 3.9989 0.7612 2.9703 H 1 LIG1 0.43999999999999995
73 H -8.9894 1.5644 0.6554 H 1 LIG1 0.43999999999999995
74 H 1.6099 0.6332 2.1558 H 1 LIG1 0.48
@<TRIPOS>BOND
1 58 7 1
2 69 22 1
3 24 7 ar
4 24 17 ar
5 7 25 ar
6 22 17 1
7 22 68 1
8 17 12 ar
9 25 19 ar
10 32 18 2
11 51 2 1
12 36 47 2
13 53 4 1
14 12 19 ar
15 12 26 ar
16 27 4 1
17 27 3 1
18 27 20 1
19 4 9 2
20 66 20 1
21 18 9 1
22 18 23 am
23 19 28 ar
24 42 20 1
25 42 10 1
26 3 52 1
27 3 1 2
28 9 2 1
29 56 6 1
30 1 2 1
31 1 49 1
32 2 50 1
33 20 15 1
34 23 70 1
35 40 47 1
36 40 5 1
37 60 10 1
38 57 6 1
39 39 48 2
40 47 37 1
41 47 45 1
42 26 8 ar
43 10 5 1
44 10 13 1
45 6 41 1
46 6 11 1
47 28 8 ar
48 28 21 1
49 5 54 1
50 5 55 1
51 43 11 1
52 43 21 1
53 63 14 1
54 41 48 1
55 8 59 1
56 48 45 1
57 48 38 1
58 15 13 1
59 15 64 1
60 15 31 1
61 29 13 1
62 29 71 1
63 73 31 1
64 11 14 1
65 11 61 1
66 13 62 1
67 21 16 1
68 21 67 1
69 65 16 1
70 14 16 1
71 14 30 1
72 16 44 1
73 38 74 1
74 30 72 1
75 34 46 2
76 44 46 1
77 33 46 1
78 46 35 1
86 changes: 86 additions & 0 deletions Biochemistry/Structures/Mol2_nwchem/ACIVVGBVOVHFPQ-RPDRRWSUSA-L-Mulliken.mol2
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@<TRIPOS>MOLECULE
ACIVVGBVOVHFPQ-RPDRRWSUSA-L 11084017 -1569.6067667515472
39 39 0 0 0
SMALL
MULLIKEN NwChem

@<TRIPOS>ATOM
1 C 1.4441 0.5345 0.4025 C.3 1 LIG1 -0.16999999999999993
2 C -3.1644 0.3034 -0.0244 C.3 1 LIG1 -0.019999999999999574
3 C 0.4284 1.6024 0.8438 C.3 1 LIG1 0.08999999999999986
4 C -1.9672 0.6687 0.8609 C.3 1 LIG1 0.04999999999999982
5 C 3.8580 0.4678 -2.3023 C.ar 1 LIG1 0.03000000000000025
6 C -0.9271 1.5067 0.0976 C.3 1 LIG1 0.09999999999999964
7 C 2.8762 -0.0440 -1.5221 C.ar 1 LIG1 0.5099999999999998
8 C 4.9238 -0.4263 -2.8121 C.ar 1 LIG1 0.5
9 C 3.8406 -2.2904 -1.8500 C.ar 1 LIG1 0.5899999999999999
10 N 3.9281 1.8812 -2.5759 N.pl3 1 LIG1 -0.8399999999999999
11 N 3.7060 -3.5823 -1.6769 N.pl3 1 LIG1 -0.8300000000000001
12 N 1.8302 0.7399 -0.9996 N.pl3 1 LIG1 -0.6600000000000001
13 N 2.8870 -1.3953 -1.2338 N.ar 1 LIG1 -0.7300000000000004
14 N 4.8618 -1.7586 -2.5626 N.ar 1 LIG1 -0.6699999999999999
15 O 0.2654 1.5857 2.2613 O.3 1 LIG1 -0.6899999999999995
16 O -1.3392 -0.4984 1.4084 O.3 1 LIG1 -0.6999999999999993
17 O -1.4839 2.8072 -0.1491 O.3 1 LIG1 -0.6699999999999999
18 O 5.8684 0.1140 -3.4461 O.2 1 LIG1 -0.6999999999999993
19 O -4.8007 1.2597 2.2282 O.2 1 LIG1 -0.6999999999999993
20 O -3.5458 -0.8431 3.0712 O.3 1 LIG1 -0.7599999999999998
21 O -5.9418 -1.1582 2.2294 O.3 1 LIG1 -0.6799999999999997
22 O -4.0755 -0.6043 0.5875 O.3 1 LIG1 -0.5999999999999996
23 P -4.7805 -0.2281 2.0525 P.3 1 LIG1 1.0999999999999996
24 H 2.3028 0.5854 1.0917 H 1 LIG1 0.15000000000000002
25 H 0.9827 -0.4506 0.5207 H 1 LIG1 0.17000000000000004
26 H -2.8010 -0.2074 -0.9252 H 1 LIG1 0.15000000000000002
27 H -3.6672 1.2327 -0.3187 H 1 LIG1 0.15000000000000002
28 H 0.8421 2.5920 0.6044 H 1 LIG1 0.15000000000000002
29 H -2.3440 1.2862 1.6888 H 1 LIG1 0.15000000000000002
30 H -0.7345 1.0873 -0.8957 H 1 LIG1 0.16000000000000003
31 H 3.3927 2.0794 -3.4262 H 1 LIG1 0.32999999999999996
32 H 4.9033 2.0074 -2.8681 H 1 LIG1 0.31000000000000005
33 H 2.8872 -3.7515 -1.0796 H 1 LIG1 0.27
34 H 2.1019 1.7106 -1.1608 H 1 LIG1 0.33999999999999997
35 H 2.0076 -1.8081 -0.9522 H 1 LIG1 0.36
36 H -0.1820 0.7315 2.4312 H 1 LIG1 0.42000000000000004
37 H -2.0234 -0.8713 2.0113 H 1 LIG1 0.44999999999999996
38 H -1.7451 3.1512 0.7216 H 1 LIG1 0.42000000000000004
39 H -3.8584 -1.7354 3.2889 H 1 LIG1 0.43999999999999995
@<TRIPOS>BOND
1 18 8 2
2 31 10 1
3 32 10 1
4 8 14 ar
5 8 5 ar
6 10 5 1
7 14 9 ar
8 5 7 ar
9 9 11 1
10 9 13 ar
11 11 33 1
12 7 13 ar
13 7 12 1
14 13 35 1
15 34 12 1
16 12 1 1
17 26 2 1
18 30 6 1
19 27 2 1
20 17 6 1
21 17 38 1
22 2 22 1
23 2 4 1
24 6 3 1
25 6 4 1
26 1 25 1
27 1 3 1
28 1 24 1
29 22 23 1
30 28 3 1
31 3 15 1
32 4 16 1
33 4 29 1
34 16 37 1
35 23 19 2
36 23 21 1
37 23 20 1
38 15 36 1
39 20 39 1
34 changes: 34 additions & 0 deletions Biochemistry/Structures/Mol2_nwchem/ADSGHWJRPOXXTD-IHWYPQMZSA-M-Mulliken.mol2
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@<TRIPOS>MOLECULE
ADSGHWJRPOXXTD-IHWYPQMZSA-M 6044262 -991.0083609540201
13 13 0 0 0
SMALL
MULLIKEN NwChem

@<TRIPOS>ATOM
1 C -1.2298 -0.5447 0.1786 C.2 1 LIG1 -0.1299999999999999
2 C -0.4640 1.7277 0.9409 C.2 1 LIG1 -0.2999999999999998
3 C -0.3050 0.5404 0.3163 C.2 1 LIG1 0.3799999999999999
4 C -0.6141 -1.5195 -0.5370 C.2 1 LIG1 -0.16999999999999993
5 C 0.5167 2.8951 1.0459 C.2 1 LIG1 0.4900000000000002
6 C 0.7432 -1.0774 -0.8854 C.2 1 LIG1 0.6100000000000003
7 CL -1.2403 -3.0693 -1.0129 Cl 1 LIG1 0.010000000000001563
8 O 0.2856 3.7856 0.1992 O.co2 1 LIG1 -0.6300000000000008
9 O 1.3394 2.8200 1.9783 O.co2 1 LIG1 -0.6300000000000008
10 O 1.6242 -1.6285 -1.5100 O.2 1 LIG1 -0.5299999999999994
11 O 0.8784 0.1851 -0.3400 O.3 1 LIG1 -0.5199999999999996
12 H -2.2322 -0.5513 0.5868 H 1 LIG1 0.21999999999999997
13 H -1.4375 1.8771 1.4073 H 1 LIG1 0.20999999999999996
@<TRIPOS>BOND
1 10 6 2
2 7 4 1
3 6 4 1
4 6 11 1
5 4 1 2
6 11 3 1
7 1 3 1
8 1 12 1
9 8 5 ar
10 3 2 2
11 2 5 1
12 2 13 1
13 5 9 ar
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