# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar  8 14:28:04 2022
#   Inital geometry file: a 196 line input string
#   Ligand name: N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC[C@@H](C)[C@@H](N[S](=O)(=O)Cc1cccc(c1)C(O)=O)C(=O)N[C@@H](CCC(N)=N)C(=O)NCc2ccc(cc2)C(N)=N
#
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
_chem_comp.initial_date
_chem_comp.modified_date
_chem_comp.source
 3CB  3CB  N-[(3-carboxybenzyl)sulfonyl]-D-isoleucyl-N-(4-carbamimidoylbenzyl)-5-imino-L-ornithinamide  ligand  77  41  .  2022-03-10  2022-03-10
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_3CB
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.charge
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
 3CB  C15   C  C      0   0.592  -1.8976  -0.2792  -0.4447
 3CB  O1    O  O      0  -0.478  -2.1640  -1.4328  -0.7354
 3CB  N17   N  NH1    0  -0.634  -2.0041   0.7514  -1.2994
 3CB  C18   C  CH1    0  -0.235  -2.3733   0.6084  -2.6871
 3CB  C19   C  CH2    0  -0.393  -3.7933   1.1077  -2.9809
 3CB  C20   C  CH2    0  -0.529  -4.8393   0.3380  -2.1954
 3CB  C28   C  C      0   0.582  -1.3731   1.3963  -3.5299
 3CB  O30   O  O      0  -0.493  -0.8498   2.4133  -3.0984
 3CB  N31   N  NH1    0  -0.619  -1.1717   0.9050  -4.7587
 3CB  C32   C  CH2    0  -0.388  -0.2899   1.4953  -5.7424
 3CB  C16   C  CR16   0  -0.298   1.3196   0.1037  -7.0967
 3CB  C17   C  CR16   0  -0.259   2.4917  -0.6255  -7.2283
 3CB  C22   C  CR6    0   0.035   3.3721  -0.7492  -6.1581
 3CB  C23   C  CR16   0  -0.277   3.0451  -0.1346  -4.9488
 3CB  C24   C  CR16   0  -0.274   1.8700   0.5869  -4.8190
 3CB  C25   C  CR6    0   0.117   0.9931   0.7177  -5.8928
 3CB  N1    N  N      0  -0.656   4.6401  -2.4782  -7.1941
 3CB  C2    C  C      0   0.401  -6.2626   0.7102  -2.5261
 3CB  N5    N  NH2    0  -0.815  -7.1891   0.0762  -1.7475
 3CB  N3    N  N      0  -0.667  -6.5092   1.5790  -3.4274
 3CB  C1    C  CH1    0  -0.246  -2.6343   0.4372   1.8920
 3CB  C4    C  CH2    0  -0.430  -3.2775   1.7897   1.5749
 3CB  N4    N  NC1    0  -0.743  -0.6371  -1.0014   1.4639
 3CB  C5    C  CH1    0  -0.221  -1.4444   0.0974   0.9657
 3CB  O4    O  OS     0  -0.662   1.4029  -2.0943   2.3388
 3CB  O3    O  OS     0  -0.660   1.4753   0.3171   1.6175
 3CB  C9    C  CH2    0  -0.720   0.3778  -0.2666   3.9381
 3CB  C6    C  CH3    0  -0.680  -2.3391   2.9859   1.6734
 3CB  C8    C  CR6    0   0.146   1.6368  -0.0863   4.7272
 3CB  C7    C  CR16   0  -0.320   2.1768  -1.1552   5.4339
 3CB  C12   C  CR6    0  -0.087   3.3501  -1.0149   6.1673
 3CB  C10   C  CR16   0  -0.297   3.9864   0.2237   6.1752
 3CB  C11   C  CR16   0  -0.234   3.4611   1.2951   5.4661
 3CB  C13   C  CR16   0  -0.286   2.2903   1.1423   4.7379
 3CB  N2    N  NH2    0  -0.828   5.6361  -1.2165  -5.4713
 3CB  C14   C  C      0   0.400   3.9254  -2.1958   6.9408
 3CB  O2    O  OC    -1  -0.593   4.9670  -1.9820   7.5892
 3CB  O5    O  O      0  -0.591   3.3048  -3.2725   6.8547
 3CB  H17   H  HNH1   0   0.392  -1.6663   1.6598  -1.0196
 3CB  H18   H  HCH1   0   0.281  -2.3141  -0.4527  -2.9387
 3CB  H191  H  HCH2   0   0.239  -3.8627   2.1745  -2.7565
 3CB  H192  H  HCH2   0   0.246  -3.9825   1.0004  -4.0503
 3CB  H201  H  HCH2   0   0.264  -4.7149  -0.7375  -2.3569
 3CB  H202  H  HCH2   0   0.260  -4.6965   0.4932  -1.1220
 3CB  H31   H  HNH1   0   0.406  -1.6016   0.0262  -5.0011
 3CB  H321  H  HCH2   0   0.275  -0.8135   1.5425  -6.6982
 3CB  H322  H  HCH2   0   0.274  -0.0806   2.5206  -5.4397
 3CB  H16   H  HCR6   0   0.256   0.6503   0.1928  -7.9442
 3CB  H2    H  HCR6   0   0.255   2.7308  -1.1013  -8.1698
 3CB  H23   H  HCR6   0   0.258   3.6959  -0.2304  -4.0891
 3CB  H24   H  HCR6   0   0.255   1.6348   1.0517  -3.8690
 3CB  HN1   H  H      0   0.321   5.5531  -2.9239  -7.2329
 3CB  HN51  H  HNH2   0   0.384  -8.1498   0.0832  -2.0505
 3CB  HN52  H  HNH2   0   0.388  -6.9186  -0.7704  -1.2747
 3CB  HN3   H  H      0   0.313  -7.5107   1.7217  -3.5359
 3CB  H1    H  HCH1   0   0.240  -2.1990   0.5202   2.8953
 3CB  H41   H  HCH2   0   0.240  -4.0968   1.9283   2.2843
 3CB  H42   H  HCH2   0   0.228  -3.7468   1.7640   0.5865
 3CB  HN4   H  HNC1   0   0.416  -1.1034  -1.8785   1.6588
 3CB  H5    H  HCH1   0   0.291  -0.7891   0.9688   0.9065
 3CB  H91   H  HCH2   0   0.303  -0.1913   0.6620   3.8589
 3CB  H92   H  HCH2   0   0.321  -0.2686  -1.0363   4.3620
 3CB  H61   H  HCH3   0   0.245  -2.8955   3.9192   1.5900
 3CB  H62   H  HCH3   0   0.226  -1.8169   3.0002   2.6323
 3CB  H63   H  HCH3   0   0.215  -1.5784   3.0026   0.8904
 3CB  H7    H  HCR6   0   0.243   1.6719  -2.1129   5.4237
 3CB  H10   H  HCR6   0   0.247   4.8979   0.3471   6.7447
 3CB  H11   H  HCR6   0   0.251   3.9637   2.2539   5.4820
 3CB  H13   H  HCR6   0   0.250   1.8795   1.9796   4.1871
 3CB  HN21  H  HNH2   0   0.398   6.5387  -1.6282  -5.6480
 3CB  HN22  H  HNH2   0   0.399   5.6838  -0.2749  -5.1183
 3CB  C26   C  C      0   0.340   4.6214  -1.5429  -6.3233
 3CB  C3    C  CH3    0  -0.668  -3.6930  -0.6597   1.9410
 3CB  H31A  H  HCH3   0   0.237  -3.2773  -1.6455   2.1525
 3CB  H32   H  HCH3   0   0.253  -4.4097  -0.4415   2.7327
 3CB  H33   H  HCH3   0   0.227  -4.2525  -0.7296   1.0071
 3CB  S1    S  S      0   1.373   0.7755  -0.7855   2.2597

loop_
_chem_comp_bond.comp_id
_chem_comp_bond.atom_id_1
_chem_comp_bond.atom_id_2
_chem_comp_bond.type
_chem_comp_bond.value_dist
_chem_comp_bond.value_dist_esd
_chem_comp_bond.value_dist_neutron
 3CB  C15  O1    double    1.219  0.020  1.219
 3CB  C15  N17   single    1.343  0.020  1.343
 3CB  C15  C5    single    1.529  0.020  1.529
 3CB  N17  C18   single    1.443  0.020  1.443
 3CB  N17  H17   single    0.860  0.020  1.020
 3CB  C18  C19   single    1.534  0.020  1.534
 3CB  C18  C28   single    1.527  0.020  1.527
 3CB  C18  H18   single    0.970  0.020  1.090
 3CB  C19  C20   single    1.518  0.020  1.518
 3CB  C19  H191  single    0.970  0.020  1.090
 3CB  C19  H192  single    0.970  0.020  1.090
 3CB  C20  C2    single    1.508  0.020  1.508
 3CB  C20  H201  single    0.970  0.020  1.090
 3CB  C20  H202  single    0.970  0.020  1.090
 3CB  C28  O30   double    1.222  0.020  1.222
 3CB  C28  N31   single    1.339  0.020  1.339
 3CB  N31  C32   single    1.447  0.020  1.447
 3CB  N31  H31   single    0.860  0.020  1.020
 3CB  C32  C25   single    1.508  0.020  1.508
 3CB  C32  H321  single    0.970  0.020  1.090
 3CB  C32  H322  single    0.970  0.020  1.090
 3CB  C16  C17   aromatic  1.387  0.020  1.387
 3CB  C16  C25   aromatic  1.390  0.020  1.390
 3CB  C16  H16   single    0.930  0.020  1.080
 3CB  C17  C22   aromatic  1.391  0.020  1.391
 3CB  C17  H2    single    0.930  0.020  1.080
 3CB  C22  C23   aromatic  1.395  0.020  1.395
 3CB  C22  C26   single    1.489  0.020  1.489
 3CB  C23  C24   aromatic  1.385  0.020  1.385
 3CB  C23  H23   single    0.930  0.020  1.080
 3CB  C24  C25   aromatic  1.392  0.020  1.392
 3CB  C24  H24   single    0.930  0.020  1.080
 3CB  C26  N1    double    1.278  0.020  1.278
 3CB  C26  N2    single    1.365  0.020  1.365
 3CB  N1   HN1   single    0.890  0.020  1.040
 3CB  C2   N5    single    1.366  0.020  1.366
 3CB  C2   N3    double    1.276  0.020  1.276
 3CB  N5   HN51  single    0.890  0.020  1.040
 3CB  N5   HN52  single    0.890  0.020  1.040
 3CB  N3   HN3   single    0.890  0.020  1.040
 3CB  C1   C4    single    1.531  0.020  1.531
 3CB  C1   C5    single    1.546  0.020  1.546
 3CB  C1   C3    single    1.525  0.020  1.525
 3CB  C1   H1    single    0.970  0.020  1.090
 3CB  C4   C6    single    1.524  0.020  1.524
 3CB  C4   H41   single    0.970  0.020  1.090
 3CB  C4   H42   single    0.970  0.020  1.090
 3CB  N4   C5    single    1.452  0.020  1.452
 3CB  N4   S1    single    1.636  0.020  1.636
 3CB  N4   HN4   single    0.890  0.020  1.040
 3CB  C5   H5    single    0.970  0.020  1.090
 3CB  C3   H31A  single    0.970  0.020  1.090
 3CB  C3   H32   single    0.970  0.020  1.090
 3CB  C3   H33   single    0.970  0.020  1.090
 3CB  S1   O4    double    1.454  0.020  1.454
 3CB  S1   O3    double    1.455  0.020  1.455
 3CB  S1   C9    single    1.801  0.020  1.801
 3CB  C9   C8    single    1.497  0.020  1.497
 3CB  C9   H91   single    0.970  0.020  1.090
 3CB  C9   H92   single    0.970  0.020  1.090
 3CB  C6   H61   single    0.970  0.020  1.090
 3CB  C6   H62   single    0.970  0.020  1.090
 3CB  C6   H63   single    0.970  0.020  1.090
 3CB  C8   C7    aromatic  1.391  0.020  1.391
 3CB  C8   C13   aromatic  1.392  0.020  1.392
 3CB  C7   C12   aromatic  1.391  0.020  1.391
 3CB  C7   H7    single    0.930  0.020  1.080
 3CB  C12  C10   aromatic  1.392  0.020  1.392
 3CB  C12  C14   single    1.524  0.020  1.524
 3CB  C10  C11   aromatic  1.388  0.020  1.388
 3CB  C10  H10   single    0.930  0.020  1.080
 3CB  C11  C13   aromatic  1.387  0.020  1.387
 3CB  C11  H11   single    0.930  0.020  1.080
 3CB  C13  H13   single    0.930  0.020  1.080
 3CB  N2   HN21  single    0.890  0.020  1.040
 3CB  N2   HN22  single    0.890  0.020  1.040
 3CB  C14  O2    deloc     1.245  0.020  1.245
 3CB  C14  O5    deloc     1.246  0.020  1.246

loop_
_chem_comp_angle.comp_id
_chem_comp_angle.atom_id_1
_chem_comp_angle.atom_id_2
_chem_comp_angle.atom_id_3
_chem_comp_angle.value_angle
_chem_comp_angle.value_angle_esd
 3CB  C5    C15  N17   114.94  3.000
 3CB  C5    C15  O1    121.19  3.000
 3CB  N17   C15  O1    123.85  3.000
 3CB  H17   N17  C18   116.20  3.000
 3CB  H17   N17  C15   119.21  3.000
 3CB  C18   N17  C15   123.79  3.000
 3CB  H18   C18  C28   109.79  3.000
 3CB  H18   C18  C19   108.81  3.000
 3CB  C28   C18  C19   109.44  3.000
 3CB  H18   C18  N17   107.69  3.000
 3CB  C28   C18  N17   108.18  3.000
 3CB  C19   C18  N17   112.89  3.000
 3CB  H192  C19  H191  106.64  3.000
 3CB  H192  C19  C20   109.75  3.000
 3CB  H191  C19  C20   110.20  3.000
 3CB  H192  C19  C18   108.43  3.000
 3CB  H191  C19  C18   109.72  3.000
 3CB  C20   C19  C18   111.95  3.000
 3CB  H202  C20  H201  105.62  3.000
 3CB  H202  C20  C2    107.66  3.000
 3CB  H201  C20  C2    108.50  3.000
 3CB  H202  C20  C19   110.24  3.000
 3CB  H201  C20  C19   110.10  3.000
 3CB  C2    C20  C19   114.32  3.000
 3CB  N31   C28  O30   124.39  3.000
 3CB  N31   C28  C18   114.58  3.000
 3CB  O30   C28  C18   120.99  3.000
 3CB  H31   N31  C32   116.88  3.000
 3CB  H31   N31  C28   118.46  3.000
 3CB  C32   N31  C28   124.48  3.000
 3CB  H322  C32  H321  107.16  3.000
 3CB  H322  C32  C25   110.47  3.000
 3CB  H321  C32  C25   110.09  3.000
 3CB  H322  C32  N31   108.18  3.000
 3CB  H321  C32  N31   108.71  3.000
 3CB  C25   C32  N31   112.08  3.000
 3CB  H16   C16  C25   119.74  3.000
 3CB  H16   C16  C17   119.41  3.000
 3CB  C25   C16  C17   120.85  3.000
 3CB  H2    C17  C22   119.38  3.000
 3CB  H2    C17  C16   120.05  3.000
 3CB  C22   C17  C16   120.58  3.000
 3CB  C26   C22  C23   121.83  3.000
 3CB  C26   C22  C17   119.53  3.000
 3CB  C23   C22  C17   118.63  3.000
 3CB  H23   C23  C24   118.80  3.000
 3CB  H23   C23  C22   120.56  3.000
 3CB  C24   C23  C22   120.63  3.000
 3CB  H24   C24  C25   119.94  3.000
 3CB  H24   C24  C23   119.33  3.000
 3CB  C25   C24  C23   120.73  3.000
 3CB  C24   C25  C16   118.58  3.000
 3CB  C24   C25  C32   120.49  3.000
 3CB  C16   C25  C32   120.92  3.000
 3CB  HN1   N1   C26   111.10  3.000
 3CB  N3    C2   N5    125.98  3.000
 3CB  N3    C2   C20   120.36  3.000
 3CB  N5    C2   C20   113.62  3.000
 3CB  HN52  N5   HN51  113.78  3.000
 3CB  HN52  N5   C2    118.40  3.000
 3CB  HN51  N5   C2    118.17  3.000
 3CB  HN3   N3   C2    111.17  3.000
 3CB  H1    C1   C3    107.49  3.000
 3CB  H1    C1   C5    105.03  3.000
 3CB  C3    C1   C5    113.30  3.000
 3CB  H1    C1   C4    106.82  3.000
 3CB  C3    C1   C4    110.51  3.000
 3CB  C5    C1   C4    113.17  3.000
 3CB  H42   C4   H41   105.54  3.000
 3CB  H42   C4   C6    109.93  3.000
 3CB  H41   C4   C6    108.68  3.000
 3CB  H42   C4   C1    110.27  3.000
 3CB  H41   C4   C1    107.02  3.000
 3CB  C6    C4   C1    114.93  3.000
 3CB  HN4   N4   S1    114.74  3.000
 3CB  HN4   N4   C5    117.76  3.000
 3CB  S1    N4   C5    123.18  3.000
 3CB  H5    C5   N4    106.79  3.000
 3CB  H5    C5   C1    108.61  3.000
 3CB  N4    C5   C1    112.88  3.000
 3CB  H5    C5   C15   108.94  3.000
 3CB  N4    C5   C15   107.16  3.000
 3CB  C1    C5   C15   112.26  3.000
 3CB  H92   C9   H91   108.62  3.000
 3CB  H92   C9   C8    112.24  3.000
 3CB  H91   C9   C8    111.97  3.000
 3CB  H92   C9   S1    106.84  3.000
 3CB  H91   C9   S1    107.01  3.000
 3CB  C8    C9   S1    109.89  3.000
 3CB  H63   C6   H62   107.25  3.000
 3CB  H63   C6   H61   106.72  3.000
 3CB  H62   C6   H61   107.47  3.000
 3CB  H63   C6   C4    113.25  3.000
 3CB  H62   C6   C4    111.20  3.000
 3CB  H61   C6   C4    110.67  3.000
 3CB  C13   C8   C7    119.50  3.000
 3CB  C13   C8   C9    120.36  3.000
 3CB  C7    C8   C9    120.13  3.000
 3CB  H7    C7   C12   119.19  3.000
 3CB  H7    C7   C8    119.61  3.000
 3CB  C12   C7   C8    121.20  3.000
 3CB  C14   C12  C10   120.91  3.000
 3CB  C14   C12  C7    120.52  3.000
 3CB  C10   C12  C7    118.57  3.000
 3CB  H10   C10  C11   119.98  3.000
 3CB  H10   C10  C12   119.31  3.000
 3CB  C11   C10  C12   120.71  3.000
 3CB  H11   C11  C13   119.81  3.000
 3CB  H11   C11  C10   120.03  3.000
 3CB  C13   C11  C10   120.16  3.000
 3CB  H13   C13  C11   120.12  3.000
 3CB  H13   C13  C8    120.03  3.000
 3CB  C11   C13  C8    119.84  3.000
 3CB  HN22  N2   HN21  113.65  3.000
 3CB  HN22  N2   C26   118.55  3.000
 3CB  HN21  N2   C26   117.31  3.000
 3CB  O5    C14  O2    126.94  3.000
 3CB  O5    C14  C12   116.52  3.000
 3CB  O2    C14  C12   116.54  3.000
 3CB  N2    C26  N1    126.12  3.000
 3CB  N2    C26  C22   115.28  3.000
 3CB  N1    C26  C22   118.55  3.000
 3CB  H33   C3   H32   107.30  3.000
 3CB  H33   C3   H31A  107.68  3.000
 3CB  H32   C3   H31A  106.90  3.000
 3CB  H33   C3   C1    112.00  3.000
 3CB  H32   C3   C1    109.62  3.000
 3CB  H31A  C3   C1    113.06  3.000
 3CB  C9    S1   O3    107.40  3.000
 3CB  C9    S1   O4    107.70  3.000
 3CB  O3    S1   O4    119.91  3.000
 3CB  C9    S1   N4    107.50  3.000
 3CB  O3    S1   N4    107.49  3.000
 3CB  O4    S1   N4    106.28  3.000

loop_
_chem_comp_tor.comp_id
_chem_comp_tor.id
_chem_comp_tor.atom_id_1
_chem_comp_tor.atom_id_2
_chem_comp_tor.atom_id_3
_chem_comp_tor.atom_id_4
_chem_comp_tor.value_angle
_chem_comp_tor.value_angle_esd
_chem_comp_tor.period
 3CB  CONST_01  C23   C22  C17  C16     0.00   0.0  0
 3CB  CONST_02  C23   C24  C25  C16     0.00   0.0  0
 3CB  CONST_03  C24   C25  C16  C17     0.00   0.0  0
 3CB  CONST_04  C24   C23  C22  C17     0.00   0.0  0
 3CB  CONST_05  C25   C16  C17  C22     0.00   0.0  0
 3CB  CONST_06  C25   C24  C23  C22     0.00   0.0  0
 3CB  CONST_07  C10   C12  C7   C8      0.00   0.0  0
 3CB  CONST_08  C10   C11  C13  C8      0.00   0.0  0
 3CB  CONST_09  C11   C13  C8   C7      0.00   0.0  0
 3CB  CONST_10  C11   C10  C12  C7      0.00   0.0  0
 3CB  CONST_11  C13   C8   C7   C12     0.00   0.0  0
 3CB  CONST_12  C13   C11  C10  C12     0.00   0.0  0
 3CB  CONST_13  C17   C16  C25  C32   180.00   0.0  0
 3CB  CONST_14  C23   C24  C25  C32   180.00   0.0  0
 3CB  CONST_15  C26   C22  C17  C16   180.00   0.0  0
 3CB  CONST_16  C26   C22  C23  C24   180.00   0.0  0
 3CB  CONST_17  C12   C7   C8   C9    180.00   0.0  0
 3CB  CONST_18  C11   C13  C8   C9    180.00   0.0  0
 3CB  CONST_19  C14   C12  C7   C8    180.00   0.0  0
 3CB  CONST_20  C14   C12  C10  C11   180.00   0.0  0
 3CB  CONST_21  H24   C24  C25  C16   180.00   0.0  0
 3CB  CONST_22  H23   C23  C22  C17   180.00   0.0  0
 3CB  CONST_23  H16   C16  C17  C22   180.00   0.0  0
 3CB  CONST_24  H2    C17  C22  C23   180.00   0.0  0
 3CB  CONST_25  H11   C11  C13  C8    180.00   0.0  0
 3CB  CONST_26  H13   C13  C8   C7    180.00   0.0  0
 3CB  CONST_27  H10   C10  C12  C7    180.00   0.0  0
 3CB  CONST_28  H7    C7   C12  C10   180.00   0.0  0
 3CB  CONST_29  HN1   N1   C26  C22   180.00   0.0  0
 3CB  CONST_30  HN21  N2   C26  C22   180.00   0.0  0
 3CB  CONST_32  C18   N17  C15  O1      0.00   0.0  0
 3CB  CONST_33  C5    C15  N17  C18   180.00   0.0  0
 3CB  CONST_34  C32   N31  C28  C18   180.00   0.0  0
 3CB  CONST_35  C32   N31  C28  O30     0.00   0.0  0
 3CB  CONST_36  H17   N17  C15  O1    180.00   0.0  0
 3CB  CONST_37  H31   N31  C28  C18     0.00   0.0  0
 3CB  CONST_40  HN3   N3   C2   C20   180.00   0.0  0
 3CB  Var_01    C16   C25  C32  N31   116.80  30.0  2
 3CB  Var_02    N1    C26  C22  C17   -26.28  30.0  2
 3CB  Var_03    C7    C8   C9   S1    -89.69  30.0  2
 3CB  Var_04    O2    C14  C12  C7   -178.89  30.0  2
 3CB  Var_05    C25   C32  N31  C28   104.87  30.0  3
 3CB  Var_06    C8    C9   S1   N4    178.58  30.0  3
 3CB  Var_07    C2    C20  C19  C18  -175.34  30.0  3
 3CB  Var_08    N5    C2   C20  C19  -175.76  30.0  3
 3CB  Var_09    O4    S1   N4   C5   -168.35  30.0  3
 3CB  Var_10    H61   C6   C4   C1   -171.10  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 3CB  chir_01  C18  N17  C19  C28  negativ
 3CB  chir_02  C1   C4   C5   C3   positiv
 3CB  chir_03  C5   N4   C1   C15  positiv

loop_
_chem_comp_plane_atom.comp_id
_chem_comp_plane_atom.plane_id
_chem_comp_plane_atom.atom_id
_chem_comp_plane_atom.dist_esd
 3CB  plan-1  C32   0.020
 3CB  plan-1  C16   0.020
 3CB  plan-1  C17   0.020
 3CB  plan-1  C22   0.020
 3CB  plan-1  C23   0.020
 3CB  plan-1  C24   0.020
 3CB  plan-1  C25   0.020
 3CB  plan-1  H16   0.020
 3CB  plan-1  H2    0.020
 3CB  plan-1  H23   0.020
 3CB  plan-1  H24   0.020
 3CB  plan-1  C26   0.020
 3CB  plan-2  C9    0.020
 3CB  plan-2  C8    0.020
 3CB  plan-2  C7    0.020
 3CB  plan-2  C12   0.020
 3CB  plan-2  C10   0.020
 3CB  plan-2  C11   0.020
 3CB  plan-2  C13   0.020
 3CB  plan-2  C14   0.020
 3CB  plan-2  H7    0.020
 3CB  plan-2  H10   0.020
 3CB  plan-2  H11   0.020
 3CB  plan-2  H13   0.020
 3CB  plan-3  C15   0.020
 3CB  plan-3  O1    0.020
 3CB  plan-3  N17   0.020
 3CB  plan-3  C18   0.020
 3CB  plan-3  C5    0.020
 3CB  plan-3  H17   0.020
 3CB  plan-4  C18   0.020
 3CB  plan-4  C28   0.020
 3CB  plan-4  O30   0.020
 3CB  plan-4  N31   0.020
 3CB  plan-4  C32   0.020
 3CB  plan-4  H31   0.020
 3CB  plan-5  C20   0.020
 3CB  plan-5  C2    0.020
 3CB  plan-5  N5    0.020
 3CB  plan-5  N3    0.020
 3CB  plan-5  HN51  0.020
 3CB  plan-5  HN52  0.020
 3CB  plan-5  HN3   0.020
 3CB  plan-6  C22   0.020
 3CB  plan-6  N1    0.020
 3CB  plan-6  N2    0.020
 3CB  plan-6  HN1   0.020
 3CB  plan-6  HN21  0.020
 3CB  plan-6  HN22  0.020
 3CB  plan-6  C26   0.020
 3CB  plan-7  C12   0.020
 3CB  plan-7  C14   0.020
 3CB  plan-7  O2    0.020
 3CB  plan-7  O5    0.020

