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CPD1.mol2
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CPD1.mol2
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# Shahrokh,K; Orendt,A; Yost, G.S; and Cheatham III, T.E. Jour Comp Chem (2011)
# Coumpound I High-spin heme coordinates and atomic charges
@<TRIPOS>MOLECULE
HEM-CPDI
74 81 1 0 1
SMALL
USER_CHARGES
@<TRIPOS>ATOM
1 NC 2.870000 -0.982000 -0.754000 nc 1 HEM -0.0333 ****
2 C1C 4.206000 -0.781000 -0.528000 cc 1 HEM -0.0836 ****
3 C4C 2.714000 -2.307000 -1.022000 cc 1 HEM -0.0148 ****
4 C2C 4.934000 -2.026000 -0.645000 cc 1 HEM -0.0025 ****
5 C3C 3.998000 -2.997000 -0.943000 cc 1 HEM -0.1636 ****
6 CHD 1.504000 -2.923000 -1.333000 cg 1 HEM 0.0470 ****
7 HHD 1.518000 -3.994000 -1.504000 ha 1 HEM 0.0773 ****
8 C1D 0.275000 -2.292000 -1.459000 cd 1 HEM -0.1256 ****
9 ND 0.033000 -0.964000 -1.253000 nd 1 HEM 0.0685 ****
10 C4D -1.296000 -0.768000 -1.518000 cd 1 HEM -0.0340 ****
11 C3D -1.935000 -2.029000 -1.895000 cd 1 HEM -0.0325 ****
12 C2D -0.948000 -2.976000 -1.850000 cd 1 HEM 0.0288 ****
13 CHA -1.955000 0.450000 -1.421000 cg 1 HEM -0.0124 ****
14 HHA -3.015000 0.459000 -1.641000 ha 1 HEM 0.1920 ****
15 C1A -1.380000 1.648000 -1.011000 cc 1 HEM -0.0365 ****
16 C2A -2.100000 2.914000 -0.894000 cc 1 HEM -0.0626 ****
17 C4A 0.084000 3.125000 -0.329000 cc 1 HEM -0.0543 ****
18 NA -0.069000 1.806000 -0.659000 nc 1 HEM -0.0015 ****
19 C3A -1.181000 3.829000 -0.460000 cc 1 HEM 0.0097 ****
20 CHB 1.271000 3.739000 0.037000 cg 1 HEM 0.0210 ****
21 HHB 1.216000 4.793000 0.285000 ha 1 HEM 0.1004 ****
22 C1B 2.526000 3.138000 0.092000 cd 1 HEM -0.1156 ****
23 C2B 3.750000 3.834000 0.427000 cd 1 HEM 0.0805 ****
24 NB 2.778000 1.824000 -0.184000 nd 1 HEM 0.0339 ****
25 C4B 4.122000 1.646000 -0.047000 cd 1 HEM -0.0866 ****
26 CHC 4.792000 0.439000 -0.209000 cg 1 HEM 0.0569 ****
27 HHC 5.861000 0.438000 -0.029000 ha 1 HEM 0.0740 ****
28 FE 1.406000 0.441000 -0.796000 fe 1 HEM 0.2620 ****
29 C3B 4.763000 2.899000 0.343000 cd 1 HEM -0.0237 ****
30 CAB 6.194000 3.060000 0.540000 cc 1 HEM -0.0963 ****
31 HAB 6.817000 2.326000 0.027000 ha 1 HEM 0.1169 ****
32 CBB 6.836000 3.995000 1.265000 cd 1 HEM -0.3967 ****
33 HBB1 6.314000 4.743000 1.853000 ha 1 HEM 0.1410 ****
34 HBB2 7.922000 4.014000 1.310000 ha 1 HEM 0.1410 ****
35 CAC 4.181000 -4.419000 -1.186000 cd 1 HEM 0.0915 ****
36 HAC 3.404000 -4.891000 -1.788000 ha 1 HEM 0.0767 ****
37 CBC 5.182000 -5.213000 -0.760000 cc 1 HEM -0.4715 ****
38 HBC1 5.981000 -4.859000 -0.117000 ha 1 HEM 0.1517 ****
39 HBC2 5.207000 -6.266000 -1.032000 ha 1 HEM 0.1517 ****
40 CMB 3.863000 5.294000 0.744000 c3 1 HEM -0.1258 ****
41 HMB1 3.798000 5.494000 1.824000 hc 1 HEM 0.0397 ****
42 HMB2 4.826000 5.693000 0.402000 hc 1 HEM 0.0397 ****
43 HMB3 3.069000 5.874000 0.261000 hc 1 HEM 0.0397 ****
44 CMC 6.418000 -2.183000 -0.508000 c3 1 HEM 0.0353 ****
45 HMC1 6.720000 -2.440000 0.518000 hc 1 HEM 0.0049 ****
46 HMC2 6.786000 -2.983000 -1.160000 hc 1 HEM 0.0049 ****
47 HMC3 6.946000 -1.261000 -0.777000 hc 1 HEM 0.0049 ****
48 CMD -1.057000 -4.446000 -2.127000 c3 1 HEM -0.2123 ****
49 HMD1 -0.334000 -4.774000 -2.886000 hc 1 HEM 0.0653 ****
50 HMD2 -0.870000 -5.047000 -1.226000 hc 1 HEM 0.0653 ****
51 HMD3 -2.057000 -4.704000 -2.489000 hc 1 HEM 0.0653 ****
52 CMA -1.392000 5.286000 -0.173000 c3 1 HEM -0.0747 ****
53 HMA1 -1.304000 5.510000 0.900000 hc 1 HEM 0.0306 ****
54 HMA2 -0.657000 5.915000 -0.693000 hc 1 HEM 0.0306 ****
55 HMA3 -2.388000 5.608000 -0.491000 hc 1 HEM 0.0306 ****
56 CAA -3.554000 3.168000 -1.187000 c3 1 HEM -0.0115 ****
57 HAA1 -3.660000 4.127000 -1.709000 hc 1 HEM 0.0253 ****
58 HAA2 -3.949000 2.419000 -1.880000 hc 1 HEM 0.0253 ****
59 CAD -3.395000 -2.247000 -2.184000 c3 1 HEM -0.0659 ****
60 HAD1 -3.818000 -1.387000 -2.716000 hc 1 HEM 0.0364 ****
61 HAD2 -3.526000 -3.100000 -2.860000 hc 1 HEM 0.0364 ****
62 CBA -4.444000 3.191000 0.074000 c3 1 HEM -0.0304 ****
63 HBA1 -4.048000 3.901000 0.813000 h1 1 HEM -0.0023 ****
64 HBA2 -4.428000 2.209000 0.564000 h1 1 HEM -0.0023 ****
65 CBD -4.217000 -2.482000 -0.900000 c3 1 HEM -0.0022 ****
66 HBD1 -4.053000 -1.651000 -0.207000 h1 1 HEM 0.0140 ****
67 HBD2 -3.864000 -3.386000 -0.384000 h1 1 HEM 0.0140 ****
68 CGD -5.729000 -2.615000 -1.120000 c 1 HEM 0.5749 ****
69 CGA -5.891000 3.581000 -0.216000 c 1 HEM 0.6402 ****
70 O1A -6.681000 3.739000 0.763000 o 1 HEM -0.6508 *****
71 O1D -6.463000 -2.631000 -0.087000 o 1 HEM -0.6552 *****
72 O2A -6.295000 3.767000 -1.392000 o 1 HEM -0.6508 *****
73 O2D -6.192000 -2.733000 -2.281000 o 1 HEM -0.6552 *****
74 O1 1.689000 0.783000 -2.374000 oa 1 HEM -0.3729 ****
@<TRIPOS>BOND
1 1 2 1
2 1 3 1
3 1 28 1
4 2 4 1
5 2 26 1
6 3 5 1
7 3 6 1
8 4 5 1
9 4 44 1
10 5 35 1
11 6 7 1
12 6 8 1
13 8 9 1
14 8 12 1
15 9 10 1
16 9 28 1
17 10 11 1
18 10 13 1
19 11 12 1
20 11 59 1
21 12 48 1
22 13 14 1
23 13 15 1
24 15 16 1
25 15 18 1
26 16 19 1
27 16 56 1
28 17 18 1
29 17 19 1
30 17 20 1
31 18 28 1
32 19 52 1
33 20 21 1
34 20 22 1
35 22 23 1
36 22 24 1
37 23 29 1
38 23 40 1
39 24 25 1
40 24 28 1
41 25 26 1
42 25 29 1
43 26 27 1
44 28 74 1
45 29 30 1
46 30 31 1
47 30 32 1
48 32 33 1
49 32 34 1
50 35 36 1
51 35 37 1
52 37 38 1
53 37 39 1
54 40 41 1
55 40 42 1
56 40 43 1
57 44 45 1
58 44 46 1
59 44 47 1
60 48 49 1
61 48 50 1
62 48 51 1
63 52 53 1
64 52 54 1
65 52 55 1
66 56 57 1
67 56 58 1
68 56 62 1
69 59 60 1
70 59 61 1
71 59 65 1
72 62 63 1
73 62 64 1
74 62 69 1
75 65 66 1
76 65 67 1
77 65 68 1
78 68 71 1
79 68 73 1
80 69 70 1
81 69 72 1
@<TRIPOS>SUBSTRUCTURE
1 HEM 1 **** 0 **** ****