# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 11 00:12:21 2020
#   Inital geometry file: a 172 line input string
#   Ligand name: 2-amino-5-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)c(c3)C(=O)Nc4cnccc4CN5CCCC5
#
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
 6LQ  6LQ  2-amino-5-{4-[(4-methylpiperazin-1-yl)sulfonyl]phenyl}-N-[4-(pyrrolidin-1-ylmethyl)pyridin-3-yl]pyridine-3-carboxamide  ligand  71  38  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_6LQ
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
 6LQ  C1    C  CH3   0  -0.516  -5.4572  -1.6038   3.0910
 6LQ  N2    N  NT    0  -0.412  -5.8621  -0.4018   2.3988
 6LQ  C3    C  CH2   0  -0.282  -4.9825   0.7096   2.7015
 6LQ  C4    C  CH2   0  -0.332  -5.4829   1.9847   2.0418
 6LQ  N5    N  N     0  -0.559  -5.6796   1.8185   0.6021
 6LQ  C6    C  CH2   0  -0.331  -6.4657   0.6307   0.2713
 6LQ  C7    C  CH2   0  -0.282  -5.9416  -0.6143   0.9675
 6LQ  S8    S  S     0   1.376  -4.5572   2.3906  -0.4518
 6LQ  O9    O  OS    0  -0.655  -5.1250   2.2605  -1.7845
 6LQ  O10   O  OS    0  -0.655  -4.1540   3.7022   0.0306
 6LQ  C11   C  CR6   0  -0.216  -3.1407   1.3322  -0.3630
 6LQ  C12   C  CR16  0  -0.218  -3.0746   0.2033  -1.1696
 6LQ  C13   C  CR16  0  -0.306  -2.0214  -0.6803  -1.0172
 6LQ  C14   C  CR6   0   0.104  -1.0294  -0.4596  -0.0581
 6LQ  C15   C  CR16  0  -0.317  -1.1091   0.6936   0.7265
 6LQ  C16   C  CR16  0  -0.216  -2.1502   1.5910   0.5747
 6LQ  C17   C  CR6   0  -0.001   0.0734  -1.4119   0.1224
 6LQ  C18   C  CR16  0  -0.243   1.3567  -1.0014   0.4686
 6LQ  C19   C  CR6   0  -0.194   2.3820  -1.9106   0.6637
 6LQ  C20   C  CR6   0   0.462   2.0661  -3.2907   0.5377
 6LQ  N21   N  N     0  -0.448   0.8376  -3.6854   0.1822
 6LQ  C22   C  CR16  0  -0.088  -0.1048  -2.7867  -0.0183
 6LQ  N23   N  NH2   0  -0.826   2.9732  -4.2647   0.7187
 6LQ  C24   C  C     0   0.549   3.7527  -1.4571   1.0152
 6LQ  O25   O  O     0  -0.479   4.5246  -2.1468   1.6690
 6LQ  N26   N  NH1   0  -0.780   4.0676  -0.2322   0.5358
 6LQ  C27   C  CR6   0   0.251   5.2506   0.4815   0.7277
 6LQ  C28   C  CR16  0  -0.105   6.0089   0.4180   1.8962
 6LQ  N29   N  N     0  -0.402   7.1122   1.1289   2.0842
 6LQ  C30   C  CR16  0  -0.075   7.5050   1.9508   1.1208
 6LQ  C31   C  CR16  0  -0.373   6.8100   2.0973  -0.0693
 6LQ  C32   C  CR6   0   0.124   5.6643   1.3504  -0.2920
 6LQ  C33   C  CH2   0  -0.340   4.9308   1.4342  -1.6062
 6LQ  N34   N  NR5   0  -0.478   3.4964   1.5614  -1.4394
 6LQ  C35   C  CH2   0  -0.274   2.7279   1.3574  -2.6599
 6LQ  C36   C  CH2   0  -0.470   1.3183   1.7911  -2.2641
 6LQ  C37   C  CH2   0  -0.474   1.5352   2.8185  -1.1322
 6LQ  C38   C  CH2   0  -0.276   3.0508   2.8500  -0.9236
 6LQ  H11C  H  HCH3  0   0.235  -5.4527  -1.4315   4.1682
 6LQ  H12C  H  HCH3  0   0.235  -6.1643  -2.4083   2.8837
 6LQ  H13C  H  HCH3  0   0.193  -4.4541  -1.9552   2.8022
 6LQ  H31C  H  HCH2  0   0.251  -4.9654   0.8681   3.7824
 6LQ  H32C  H  HCH2  0   0.203  -3.9428   0.5068   2.3905
 6LQ  H71C  H  HCH2  0   0.203  -4.9650  -0.9007   0.5404
 6LQ  H72C  H  HCH2  0   0.251  -6.6328  -1.4358   0.7649
 6LQ  H41C  H  HCH2  0   0.263  -6.4523   2.2581   2.4660
 6LQ  H42C  H  HCH2  0   0.275  -4.8024   2.8101   2.2403
 6LQ  H61C  H  HCH2  0   0.262  -7.4906   0.8267   0.5966
 6LQ  H62C  H  HCH2  0   0.276  -6.4949   0.4834  -0.8060
 6LQ  H12   H  HCR6  0   0.288  -3.8295   0.0112  -1.9202
 6LQ  H16   H  HCR6  0   0.287  -2.1887   2.4726   1.2004
 6LQ  H13   H  HCR6  0   0.268  -1.9643  -1.5423  -1.6689
 6LQ  H15   H  HCR6  0   0.273  -0.3663   0.8847   1.4901
 6LQ  H18   H  HCR6  0   0.265   1.5518   0.0571   0.5946
 6LQ  H22   H  HCR6  0   0.268  -1.0809  -3.1836  -0.2801
 6LQ  H231  H  HNH2  0   0.409   3.8274  -4.0617   1.2092
 6LQ  H232  H  HNH2  0   0.393   2.6420  -5.2145   0.7216
 6LQ  H26   H  HNH1  0   0.435   3.4702   0.2108  -0.1757
 6LQ  H28   H  HCR6  0   0.273   5.7095  -0.2278   2.7106
 6LQ  H30   H  HCR6  0   0.264   8.4063   2.5252   1.3026
 6LQ  H31   H  HCR6  0   0.269   7.1669   2.7856  -0.8248
 6LQ  H331  H  HCH2  0   0.246   5.3493   2.2561  -2.2048
 6LQ  H332  H  HCH2  0   0.277   5.1239   0.5107  -2.1618
 6LQ  H351  H  HCH2  0   0.214   3.1123   1.9831  -3.4796
 6LQ  H352  H  HCH2  0   0.246   2.7881   0.3170  -2.9837
 6LQ  H381  H  HCH2  0   0.246   3.3369   2.9792   0.1215
 6LQ  H382  H  HCH2  0   0.217   3.5059   3.6735  -1.4944
 6LQ  H361  H  HCH2  0   0.245   0.7753   2.2078  -3.1113
 6LQ  H362  H  HCH2  0   0.239   0.7422   0.9370  -1.9044
 6LQ  H371  H  HCH2  0   0.246   1.1543   3.8060  -1.3890
 6LQ  H372  H  HCH2  0   0.239   1.0229   2.5063  -0.2209

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
 6LQ  C1   N2    single    1.445  0.020  1.445
 6LQ  N2   C3    single    1.449  0.020  1.449
 6LQ  N2   C7    single    1.449  0.020  1.449
 6LQ  C3   C4    single    1.520  0.020  1.520
 6LQ  C4   N5    single    1.463  0.020  1.463
 6LQ  N5   C6    single    1.462  0.020  1.462
 6LQ  N5   S8    single    1.642  0.020  1.642
 6LQ  C6   C7    single    1.520  0.020  1.520
 6LQ  S8   O9    double    1.454  0.020  1.454
 6LQ  S8   O10   double    1.455  0.020  1.455
 6LQ  S8   C11   single    1.770  0.020  1.770
 6LQ  C11  C12   aromatic  1.389  0.020  1.389
 6LQ  C11  C16   aromatic  1.388  0.020  1.388
 6LQ  C12  C13   aromatic  1.383  0.020  1.383
 6LQ  C13  C14   aromatic  1.397  0.020  1.397
 6LQ  C14  C15   aromatic  1.397  0.020  1.397
 6LQ  C14  C17   single    1.468  0.020  1.468
 6LQ  C15  C16   aromatic  1.383  0.020  1.383
 6LQ  C17  C18   aromatic  1.391  0.020  1.391
 6LQ  C17  C22   aromatic  1.393  0.020  1.393
 6LQ  C18  C19   aromatic  1.384  0.020  1.384
 6LQ  C19  C20   aromatic  1.421  0.020  1.421
 6LQ  C19  C24   single    1.486  0.020  1.486
 6LQ  C20  N21   aromatic  1.338  0.020  1.338
 6LQ  C20  N23   single    1.343  0.020  1.343
 6LQ  N21  C22   aromatic  1.318  0.020  1.318
 6LQ  C24  O25   double    1.224  0.020  1.224
 6LQ  C24  N26   single    1.353  0.020  1.353
 6LQ  N26  C27   single    1.395  0.020  1.395
 6LQ  C27  C28   aromatic  1.394  0.020  1.394
 6LQ  C27  C32   aromatic  1.402  0.020  1.402
 6LQ  C28  N29   aromatic  1.326  0.020  1.326
 6LQ  N29  C30   aromatic  1.326  0.020  1.326
 6LQ  C30  C31   aromatic  1.386  0.020  1.386
 6LQ  C31  C32   aromatic  1.386  0.020  1.386
 6LQ  C32  C33   single    1.507  0.020  1.507
 6LQ  C33  N34   single    1.450  0.020  1.450
 6LQ  N34  C35   single    1.457  0.020  1.457
 6LQ  N34  C38   single    1.458  0.020  1.458
 6LQ  C35  C36   single    1.527  0.020  1.527
 6LQ  C36  C37   single    1.544  0.020  1.544
 6LQ  C37  C38   single    1.530  0.020  1.530
 6LQ  C1   H11C  single    0.970  0.020  1.090
 6LQ  C1   H12C  single    0.970  0.020  1.090
 6LQ  C1   H13C  single    0.970  0.020  1.090
 6LQ  C3   H31C  single    0.970  0.020  1.090
 6LQ  C3   H32C  single    0.970  0.020  1.090
 6LQ  C7   H71C  single    0.970  0.020  1.090
 6LQ  C7   H72C  single    0.970  0.020  1.090
 6LQ  C4   H41C  single    0.970  0.020  1.090
 6LQ  C4   H42C  single    0.970  0.020  1.090
 6LQ  C6   H61C  single    0.970  0.020  1.090
 6LQ  C6   H62C  single    0.970  0.020  1.090
 6LQ  C12  H12   single    0.930  0.020  1.080
 6LQ  C16  H16   single    0.930  0.020  1.080
 6LQ  C13  H13   single    0.930  0.020  1.080
 6LQ  C15  H15   single    0.930  0.020  1.080
 6LQ  C18  H18   single    0.930  0.020  1.080
 6LQ  C22  H22   single    0.930  0.020  1.080
 6LQ  N23  H231  single    0.890  0.020  1.040
 6LQ  N23  H232  single    0.890  0.020  1.040
 6LQ  N26  H26   single    0.860  0.020  1.020
 6LQ  C28  H28   single    0.930  0.020  1.080
 6LQ  C30  H30   single    0.930  0.020  1.080
 6LQ  C31  H31   single    0.930  0.020  1.080
 6LQ  C33  H331  single    0.970  0.020  1.090
 6LQ  C33  H332  single    0.970  0.020  1.090
 6LQ  C35  H351  single    0.970  0.020  1.090
 6LQ  C35  H352  single    0.970  0.020  1.090
 6LQ  C38  H381  single    0.970  0.020  1.090
 6LQ  C38  H382  single    0.970  0.020  1.090
 6LQ  C36  H361  single    0.970  0.020  1.090
 6LQ  C36  H362  single    0.970  0.020  1.090
 6LQ  C37  H371  single    0.970  0.020  1.090
 6LQ  C37  H372  single    0.970  0.020  1.090

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
 6LQ  H13C  C1   H12C  107.77  3.000
 6LQ  H13C  C1   H11C  107.79  3.000
 6LQ  H12C  C1   H11C  107.87  3.000
 6LQ  H13C  C1   N2    113.27  3.000
 6LQ  H12C  C1   N2    109.92  3.000
 6LQ  H11C  C1   N2    110.05  3.000
 6LQ  C7    N2   C3    110.61  3.000
 6LQ  C7    N2   C1    111.50  3.000
 6LQ  C3    N2   C1    111.58  3.000
 6LQ  H32C  C3   H31C  106.89  3.000
 6LQ  H32C  C3   C4    109.99  3.000
 6LQ  H31C  C3   C4    108.23  3.000
 6LQ  H32C  C3   N2    111.83  3.000
 6LQ  H31C  C3   N2    109.11  3.000
 6LQ  C4    C3   N2    110.66  3.000
 6LQ  H42C  C4   H41C  107.11  3.000
 6LQ  H42C  C4   N5    110.48  3.000
 6LQ  H41C  C4   N5    106.93  3.000
 6LQ  H42C  C4   C3    110.56  3.000
 6LQ  H41C  C4   C3    109.47  3.000
 6LQ  N5    C4   C3    112.09  3.000
 6LQ  S8    N5   C6    120.34  3.000
 6LQ  S8    N5   C4    120.01  3.000
 6LQ  C6    N5   C4    112.79  3.000
 6LQ  H62C  C6   H61C  107.09  3.000
 6LQ  H62C  C6   C7    110.61  3.000
 6LQ  H61C  C6   C7    109.51  3.000
 6LQ  H62C  C6   N5    110.40  3.000
 6LQ  H61C  C6   N5    106.92  3.000
 6LQ  C7    C6   N5    112.11  3.000
 6LQ  H72C  C7   H71C  107.03  3.000
 6LQ  H72C  C7   C6    108.24  3.000
 6LQ  H71C  C7   C6    109.90  3.000
 6LQ  H72C  C7   N2    109.16  3.000
 6LQ  H71C  C7   N2    111.82  3.000
 6LQ  C6    C7   N2    110.57  3.000
 6LQ  C11   S8   O10   107.50  3.000
 6LQ  C11   S8   O9    107.75  3.000
 6LQ  O10   S8   O9    119.52  3.000
 6LQ  C11   S8   N5    107.84  3.000
 6LQ  O10   S8   N5    106.90  3.000
 6LQ  O9    S8   N5    106.86  3.000
 6LQ  C16   C11  C12   120.65  3.000
 6LQ  C16   C11  S8    119.56  3.000
 6LQ  C12   C11  S8    119.66  3.000
 6LQ  H12   C12  C13   119.63  3.000
 6LQ  H12   C12  C11   120.93  3.000
 6LQ  C13   C12  C11   119.43  3.000
 6LQ  H13   C13  C14   120.11  3.000
 6LQ  H13   C13  C12   118.86  3.000
 6LQ  C14   C13  C12   121.02  3.000
 6LQ  C17   C14  C15   120.61  3.000
 6LQ  C17   C14  C13   121.01  3.000
 6LQ  C15   C14  C13   118.38  3.000
 6LQ  H15   C15  C16   118.65  3.000
 6LQ  H15   C15  C14   120.19  3.000
 6LQ  C16   C15  C14   121.13  3.000
 6LQ  H16   C16  C15   119.48  3.000
 6LQ  H16   C16  C11   121.15  3.000
 6LQ  C15   C16  C11   119.36  3.000
 6LQ  C22   C17  C18   115.73  3.000
 6LQ  C22   C17  C14   122.11  3.000
 6LQ  C18   C17  C14   122.15  3.000
 6LQ  H18   C18  C19   119.47  3.000
 6LQ  H18   C18  C17   118.89  3.000
 6LQ  C19   C18  C17   121.64  3.000
 6LQ  C24   C19  C20   121.49  3.000
 6LQ  C24   C19  C18   121.07  3.000
 6LQ  C20   C19  C18   117.43  3.000
 6LQ  N23   C20  N21   116.21  3.000
 6LQ  N23   C20  C19   122.83  3.000
 6LQ  N21   C20  C19   120.92  3.000
 6LQ  C22   N21  C20   119.72  3.000
 6LQ  H22   C22  N21   115.50  3.000
 6LQ  H22   C22  C17   119.99  3.000
 6LQ  N21   C22  C17   124.48  3.000
 6LQ  H232  N23  H231  117.96  3.000
 6LQ  H232  N23  C20   117.57  3.000
 6LQ  H231  N23  C20   119.53  3.000
 6LQ  N26   C24  O25   123.56  3.000
 6LQ  N26   C24  C19   114.04  3.000
 6LQ  O25   C24  C19   122.40  3.000
 6LQ  H26   N26  C27   111.54  3.000
 6LQ  H26   N26  C24   119.98  3.000
 6LQ  C27   N26  C24   127.74  3.000
 6LQ  C32   C27  C28   118.51  3.000
 6LQ  C32   C27  N26   117.85  3.000
 6LQ  C28   C27  N26   123.59  3.000
 6LQ  H28   C28  N29   116.34  3.000
 6LQ  H28   C28  C27   120.51  3.000
 6LQ  N29   C28  C27   123.15  3.000
 6LQ  C30   N29  C28   118.42  3.000
 6LQ  H30   C30  C31   120.32  3.000
 6LQ  H30   C30  N29   116.93  3.000
 6LQ  C31   C30  N29   122.74  3.000
 6LQ  H31   C31  C32   120.21  3.000
 6LQ  H31   C31  C30   120.07  3.000
 6LQ  C32   C31  C30   119.71  3.000
 6LQ  C33   C32  C31   120.83  3.000
 6LQ  C33   C32  C27   121.67  3.000
 6LQ  C31   C32  C27   117.46  3.000
 6LQ  H332  C33  H331  106.69  3.000
 6LQ  H332  C33  N34   107.88  3.000
 6LQ  H331  C33  N34   111.94  3.000
 6LQ  H332  C33  C32   108.04  3.000
 6LQ  H331  C33  C32   109.33  3.000
 6LQ  N34   C33  C32   112.71  3.000
 6LQ  C38   N34  C35   105.01  3.000
 6LQ  C38   N34  C33   114.88  3.000
 6LQ  C35   N34  C33   114.42  3.000
 6LQ  H352  C35  H351  107.56  3.000
 6LQ  H352  C35  C36   113.49  3.000
 6LQ  H351  C35  C36   110.73  3.000
 6LQ  H352  C35  N34   110.67  3.000
 6LQ  H351  C35  N34   111.11  3.000
 6LQ  C36   C35  N34   103.30  3.000
 6LQ  H362  C36  H361  107.02  3.000
 6LQ  H362  C36  C37   110.69  3.000
 6LQ  H361  C36  C37   112.69  3.000
 6LQ  H362  C36  C35   110.51  3.000
 6LQ  H361  C36  C35   111.55  3.000
 6LQ  C37   C36  C35   104.44  3.000
 6LQ  H372  C37  H371  107.00  3.000
 6LQ  H372  C37  C38   110.92  3.000
 6LQ  H371  C37  C38   111.09  3.000
 6LQ  H372  C37  C36   110.85  3.000
 6LQ  H371  C37  C36   112.41  3.000
 6LQ  C38   C37  C36   104.64  3.000
 6LQ  H382  C38  H381  107.44  3.000
 6LQ  H382  C38  C37   110.75  3.000
 6LQ  H381  C38  C37   113.12  3.000
 6LQ  H382  C38  N34   110.58  3.000
 6LQ  H381  C38  N34   111.31  3.000
 6LQ  C37   C38  N34   103.67  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
 6LQ  CONST_01  C14   C13  C12  C11     0.00   0.0  0
 6LQ  CONST_02  C14   C15  C16  C11     0.00   0.0  0
 6LQ  CONST_03  C15   C16  C11  C12     0.00   0.0  0
 6LQ  CONST_04  C15   C14  C13  C12     0.00   0.0  0
 6LQ  CONST_05  C17   C14  C13  C12   180.00   0.0  0
 6LQ  CONST_06  C16   C11  C12  C13     0.00   0.0  0
 6LQ  CONST_07  C16   C15  C14  C13     0.00   0.0  0
 6LQ  CONST_10  C19   C18  C17  C14   180.00   0.0  0
 6LQ  CONST_11  N21   C22  C17  C14   180.00   0.0  0
 6LQ  CONST_14  C17   C14  C15  C16   180.00   0.0  0
 6LQ  CONST_15  C20   C19  C18  C17     0.00   0.0  0
 6LQ  CONST_16  C20   N21  C22  C17     0.00   0.0  0
 6LQ  CONST_17  N21   C22  C17  C18     0.00   0.0  0
 6LQ  CONST_18  N21   C20  C19  C18     0.00   0.0  0
 6LQ  CONST_19  C22   C17  C18  C19     0.00   0.0  0
 6LQ  CONST_20  C22   N21  C20  C19     0.00   0.0  0
 6LQ  CONST_21  C30   N29  C28  C27     0.00   0.0  0
 6LQ  CONST_22  C30   C31  C32  C27     0.00   0.0  0
 6LQ  CONST_23  C31   C32  C27  C28     0.00   0.0  0
 6LQ  CONST_24  C31   C30  N29  C28     0.00   0.0  0
 6LQ  CONST_25  C32   C27  C28  N29     0.00   0.0  0
 6LQ  CONST_26  C32   C31  C30  N29     0.00   0.0  0
 6LQ  CONST_27  C13   C12  C11  S8    180.00   0.0  0
 6LQ  CONST_28  C15   C16  C11  S8    180.00   0.0  0
 6LQ  CONST_29  C24   C19  C18  C17   180.00   0.0  0
 6LQ  CONST_30  N23   C20  C19  C18   180.00   0.0  0
 6LQ  CONST_31  C24   C19  C20  N21   180.00   0.0  0
 6LQ  CONST_32  N23   C20  N21  C22   180.00   0.0  0
 6LQ  CONST_33  N29   C28  C27  N26   180.00   0.0  0
 6LQ  CONST_34  C31   C32  C27  N26   180.00   0.0  0
 6LQ  CONST_35  C33   C32  C27  C28   180.00   0.0  0
 6LQ  CONST_36  C33   C32  C31  C30   180.00   0.0  0
 6LQ  CONST_37  H13   C13  C12  C11   180.00   0.0  0
 6LQ  CONST_38  H15   C15  C16  C11   180.00   0.0  0
 6LQ  CONST_39  H16   C16  C11  C12   180.00   0.0  0
 6LQ  CONST_40  H12   C12  C13  C14   180.00   0.0  0
 6LQ  CONST_41  H18   C18  C17  C14     0.00   0.0  0
 6LQ  CONST_42  H22   C22  C17  C14     0.00   0.0  0
 6LQ  CONST_43  H31   C31  C32  C27   180.00   0.0  0
 6LQ  CONST_44  H30   C30  N29  C28   180.00   0.0  0
 6LQ  CONST_45  H28   C28  N29  C30   180.00   0.0  0
 6LQ  CONST_46  C27   N26  C24  C19   180.00   0.0  0
 6LQ  CONST_50  H232  N23  C20  C19   180.00   0.0  0
 6LQ  CONST_52  C27   N26  C24  O25     0.00   0.0  0
 6LQ  Var_01    N5    C4   C3   N2    -54.21  30.0  1
 6LQ  Var_02    N5    C6   C7   N2     54.45  30.0  1
 6LQ  Var_03    C6    C7   N2   C3    -59.33  30.0  1
 6LQ  Var_04    C6    N5   C4   C3     49.76  30.0  1
 6LQ  Var_05    C7    N2   C3   C4     59.25  30.0  1
 6LQ  Var_06    C7    C6   N5   C4    -49.91  30.0  1
 6LQ  Var_07    C37   C36  C35  N34    27.10  30.0  1
 6LQ  Var_08    C36   C37  C38  N34   -23.15  30.0  1
 6LQ  Var_09    C37   C38  N34  C35    41.68  30.0  1
 6LQ  Var_10    C38   C37  C36  C35    -2.39  30.0  1
 6LQ  Var_11    C38   N34  C35  C36   -43.25  30.0  1
 6LQ  Var_12    C11   S8   N5   C4     72.91  30.0  3
 6LQ  Var_13    C12   C11  S8   N5     87.96  30.0  2
 6LQ  Var_14    N34   C33  C32  C27    48.15  30.0  2
 6LQ  Var_15    C35   N34  C33  C32  -167.44  30.0  3
 6LQ  Var_16    O25   C24  C19  C18   151.53  30.0  2
 6LQ  Var_17    H11C  C1   N2   C3     58.54  30.0  3

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
 6LQ  plan-1  C20   0.020
 6LQ  plan-1  N23   0.020
 6LQ  plan-1  H231  0.020
 6LQ  plan-1  H232  0.020
 6LQ  plan-2  S8    0.020
 6LQ  plan-2  C11   0.020
 6LQ  plan-2  C12   0.020
 6LQ  plan-2  C13   0.020
 6LQ  plan-2  C14   0.020
 6LQ  plan-2  C15   0.020
 6LQ  plan-2  C16   0.020
 6LQ  plan-2  C17   0.020
 6LQ  plan-2  H12   0.020
 6LQ  plan-2  H16   0.020
 6LQ  plan-2  H13   0.020
 6LQ  plan-2  H15   0.020
 6LQ  plan-3  C14   0.020
 6LQ  plan-3  C17   0.020
 6LQ  plan-3  C18   0.020
 6LQ  plan-3  C19   0.020
 6LQ  plan-3  C20   0.020
 6LQ  plan-3  N21   0.020
 6LQ  plan-3  C22   0.020
 6LQ  plan-3  N23   0.020
 6LQ  plan-3  C24   0.020
 6LQ  plan-3  H18   0.020
 6LQ  plan-3  H22   0.020
 6LQ  plan-4  N26   0.020
 6LQ  plan-4  C27   0.020
 6LQ  plan-4  C28   0.020
 6LQ  plan-4  N29   0.020
 6LQ  plan-4  C30   0.020
 6LQ  plan-4  C31   0.020
 6LQ  plan-4  C32   0.020
 6LQ  plan-4  C33   0.020
 6LQ  plan-4  H28   0.020
 6LQ  plan-4  H30   0.020
 6LQ  plan-4  H31   0.020
 6LQ  plan-5  C19   0.020
 6LQ  plan-5  C24   0.020
 6LQ  plan-5  O25   0.020
 6LQ  plan-5  N26   0.020
 6LQ  plan-5  C27   0.020
 6LQ  plan-5  H26   0.020

