# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Mon Jun 29 05:13:26 2020
#   Inital geometry file: a 181 line input string
#   Ligand name: ~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@@H]1N2[C@@H](Cc3c1[nH]c4cc(OC5CCCC5)ccc34)C(=O)N[C@@H](CCC(=O)OC(C)(C)C)C2=O
#
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
 BWQ  BWQ  '~{tert}-butyl 3-[(2~{S},5~{S},8~{S})-14-cyclopentyloxy-2-(2-methylpropyl)-4,7-bis(oxidanylidene)-3,6,17-triazatetracyclo[8.7.0.0^{3,8}.0^{11,16}]heptadeca-1(10),11,13,15-tetraen-5-yl]propanoate'  ligand  79  38  .  2021-08-06  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BWQ
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
 BWQ  C01  C  CH3   0  -0.652   -0.4527   2.7607   2.5510
 BWQ  C02  C  CH1   0  -0.235   -0.2568   1.7045   1.4650
 BWQ  C03  C  CH3   0  -0.656    1.0034   2.0232   0.6647
 BWQ  C04  C  CH2   0  -0.440   -0.2263   0.3222   2.1215
 BWQ  C05  C  CH1   0  -0.120   -0.3887  -0.9177   1.2142
 BWQ  C06  C  CR5   0   0.300   -1.6287  -0.7657   0.4070
 BWQ  C08  C  CR56  0   0.366   -3.7860  -0.4128  -0.0255
 BWQ  C09  C  CR16  0  -0.459   -5.1694  -0.2530   0.0637
 BWQ  C10  C  CR6   0   0.370   -5.8489   0.0519  -1.1053
 BWQ  C12  C  CR15  0   0.024   -7.9897   0.1132  -0.0262
 BWQ  C13  C  CH2   0  -0.459   -9.4554   0.0239  -0.4282
 BWQ  C14  C  CH2   0  -0.455  -10.2098   0.3225   0.8738
 BWQ  C15  C  CH2   0  -0.455   -9.2248   1.1277   1.7586
 BWQ  C16  C  CH2   0  -0.476   -7.9634   1.3196   0.9100
 BWQ  C17  C  CR16  0  -0.362   -5.1568   0.1810  -2.3285
 BWQ  C18  C  CR16  0  -0.360   -3.7912   0.0103  -2.3994
 BWQ  C19  C  CR56  0   0.011   -3.0753  -0.2924  -1.2374
 BWQ  C20  C  CR5   0   0.016   -1.6976  -0.5228  -0.9256
 BWQ  C21  C  CH2   0  -0.532   -0.4758  -0.5653  -1.7648
 BWQ  C22  C  CH1   0  -0.217    0.5191  -1.5094  -1.0895
 BWQ  C23  C  C     0   0.560    1.7740  -1.6151  -1.9354
 BWQ  C26  C  CH1   0  -0.158    3.1779  -1.6445   0.1149
 BWQ  C27  C  CH2   0  -0.428    4.1099  -0.4920   0.5172
 BWQ  C28  C  CH2   0  -0.594    5.4914  -0.6105  -0.1067
 BWQ  C29  C  C     0   0.620    6.4049   0.5215   0.3036
 BWQ  C32  C  CT    0   0.183    8.6317   1.4208  -0.1925
 BWQ  C33  C  CH3   0  -0.659    9.7119   0.8865  -1.1241
 BWQ  C34  C  CH3   0  -0.671    9.1511   1.4684   1.2388
 BWQ  C35  C  CH3   0  -0.673    8.1657   2.7899  -0.6723
 BWQ  C36  C  C     0   0.565    1.9082  -1.5252   0.9335
 BWQ  N07  N  NR15  0  -0.759   -2.8829  -0.6978   0.9582
 BWQ  N25  N  NH1   0  -0.645    2.9495  -1.6548  -1.3071
 BWQ  N38  N  NT    0  -0.519    0.7628  -1.1557   0.3168
 BWQ  O11  O  O2    0  -0.493   -7.1856   0.2387  -1.1846
 BWQ  O24  O  O     0  -0.487    1.6765  -1.6935  -3.1507
 BWQ  O30  O  O     0  -0.451    6.1028   1.3752   1.0997
 BWQ  O31  O  O2    0  -0.478    7.5621   0.4378  -0.3307
 BWQ  O37  O  O     0  -0.477    1.9943  -1.6860   2.1398
 BWQ  H1   H  HCH3  0   0.226   -0.4921   3.7633   2.1219
 BWQ  H2   H  HCH3  0   0.225   -1.3783   2.5999   3.1065
 BWQ  H3   H  HCH3  0   0.214    0.3727   2.7399   3.2667
 BWQ  H4   H  HCH1  0   0.229   -1.1159   1.7591   0.7878
 BWQ  H5   H  HCH3  0   0.226    0.9510   3.0315   0.2497
 BWQ  H6   H  HCH3  0   0.213    1.8900   1.9786   1.3029
 BWQ  H7   H  HCH3  0   0.225    1.1571   1.3364  -0.1643
 BWQ  H8   H  HCH2  0   0.251    0.6770   0.2274   2.7255
 BWQ  H9   H  HCH2  0   0.235   -1.0545   0.2630   2.8359
 BWQ  H10  H  HCH1  0   0.276   -0.4914  -1.7846   1.8776
 BWQ  H11  H  HCR6  0   0.276   -5.6669  -0.3581   1.0182
 BWQ  H12  H  HCR5  0   0.223   -7.7095  -0.7954   0.5238
 BWQ  H13  H  HCH2  0   0.231   -9.6609   0.7939  -1.1772
 BWQ  H14  H  HCH2  0   0.243   -9.7181  -0.9411  -0.8636
 BWQ  H15  H  HCH2  0   0.237  -11.1311   0.8714   0.6800
 BWQ  H16  H  HCH2  0   0.233  -10.4972  -0.6041   1.3720
 BWQ  H17  H  HCH2  0   0.238   -9.6407   2.0820   2.0801
 BWQ  H18  H  HCH2  0   0.233   -8.9856   0.5681   2.6643
 BWQ  H19  H  HCH2  0   0.245   -7.0578   1.3953   1.5121
 BWQ  H20  H  HCH2  0   0.232   -8.0341   2.2296   0.3068
 BWQ  H21  H  HCR6  0   0.252   -5.7220   0.4196  -3.2207
 BWQ  H22  H  HCR6  0   0.243   -3.2854   0.1151  -3.3515
 BWQ  H23  H  HCH2  0   0.267   -0.6955  -0.9590  -2.7568
 BWQ  H24  H  HCH2  0   0.256   -0.0323   0.4253  -1.9098
 BWQ  H25  H  HCH1  0   0.305    0.0706  -2.5121  -1.1114
 BWQ  H26  H  HCH1  0   0.291    3.6413  -2.5926   0.4057
 BWQ  H27  H  HCH2  0   0.250    3.6445   0.4525   0.2257
 BWQ  H28  H  HCH2  0   0.261    4.2043  -0.4912   1.6023
 BWQ  H29  H  HCH2  0   0.286    5.9622  -1.5553   0.1842
 BWQ  H30  H  HCH2  0   0.270    5.4505  -0.6193  -1.1992
 BWQ  H31  H  HCH3  0   0.239   10.0714  -0.0918  -0.8012
 BWQ  H32  H  HCH3  0   0.239    9.3433   0.7989  -2.1473
 BWQ  H33  H  HCH3  0   0.232   10.5618   1.5687  -1.1354
 BWQ  H34  H  HCH3  0   0.237   10.0490   2.0872   1.2684
 BWQ  H35  H  HCH3  0   0.246    8.4295   1.9007   1.9282
 BWQ  H36  H  HCH3  0   0.237    9.4237   0.4731   1.5928
 BWQ  H37  H  HCH3  0   0.238    9.0200   3.4669  -0.6930
 BWQ  H38  H  HCH3  0   0.237    7.7626   2.7340  -1.6846
 BWQ  H39  H  HCH3  0   0.247    7.4140   3.2278  -0.0197
 BWQ  H40  H  HNR5  0   0.405   -3.1100  -0.8626   1.9248
 BWQ  H41  H  HNH1  0   0.408    3.7559  -1.7943  -1.8996

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
 BWQ  C15  C14  single    1.550  0.020  1.550
 BWQ  C15  C16  single    1.532  0.020  1.532
 BWQ  C14  C13  single    1.534  0.020  1.534
 BWQ  C16  C12  single    1.527  0.020  1.527
 BWQ  C13  C12  single    1.522  0.020  1.522
 BWQ  C12  O11  single    1.416  0.020  1.416
 BWQ  O11  C10  single    1.352  0.020  1.352
 BWQ  C10  C09  aromatic  1.386  0.020  1.386
 BWQ  C10  C17  aromatic  1.411  0.020  1.411
 BWQ  C09  C08  aromatic  1.395  0.020  1.395
 BWQ  C17  C18  aromatic  1.378  0.020  1.378
 BWQ  C08  N07  aromatic  1.365  0.020  1.365
 BWQ  C08  C19  aromatic  1.410  0.020  1.410
 BWQ  C18  C19  aromatic  1.398  0.020  1.398
 BWQ  N07  C06  aromatic  1.372  0.020  1.372
 BWQ  C19  C20  aromatic  1.431  0.020  1.431
 BWQ  C01  C02  single    1.528  0.020  1.528
 BWQ  C02  C03  single    1.527  0.020  1.527
 BWQ  C02  C04  single    1.531  0.020  1.531
 BWQ  C06  C20  aromatic  1.356  0.020  1.356
 BWQ  C06  C05  single    1.487  0.020  1.487
 BWQ  C20  C21  single    1.483  0.020  1.483
 BWQ  C05  C04  single    1.545  0.020  1.545
 BWQ  C05  N38  single    1.479  0.020  1.479
 BWQ  C21  C22  single    1.529  0.020  1.529
 BWQ  N38  C22  single    1.470  0.020  1.470
 BWQ  N38  C36  single    1.352  0.020  1.352
 BWQ  C22  C23  single    1.517  0.020  1.517
 BWQ  O37  C36  double    1.220  0.020  1.220
 BWQ  C36  C26  single    1.515  0.020  1.515
 BWQ  C23  O24  double    1.222  0.020  1.222
 BWQ  C23  N25  single    1.333  0.020  1.333
 BWQ  C26  N25  single    1.440  0.020  1.440
 BWQ  C26  C27  single    1.536  0.020  1.536
 BWQ  C27  C28  single    1.520  0.020  1.520
 BWQ  C28  C29  single    1.511  0.020  1.511
 BWQ  C35  C32  single    1.524  0.020  1.524
 BWQ  O31  C29  single    1.322  0.020  1.322
 BWQ  O31  C32  single    1.459  0.020  1.459
 BWQ  C33  C32  single    1.523  0.020  1.523
 BWQ  C29  O30  double    1.206  0.020  1.206
 BWQ  C32  C34  single    1.523  0.020  1.523
 BWQ  C01  H1   single    0.970  0.020  1.090
 BWQ  C01  H2   single    0.970  0.020  1.090
 BWQ  C01  H3   single    0.970  0.020  1.090
 BWQ  C02  H4   single    0.970  0.020  1.090
 BWQ  C03  H5   single    0.970  0.020  1.090
 BWQ  C03  H6   single    0.970  0.020  1.090
 BWQ  C03  H7   single    0.970  0.020  1.090
 BWQ  C04  H8   single    0.970  0.020  1.090
 BWQ  C04  H9   single    0.970  0.020  1.090
 BWQ  C05  H10  single    0.970  0.020  1.090
 BWQ  C09  H11  single    0.930  0.020  1.080
 BWQ  C12  H12  single    0.970  0.020  1.090
 BWQ  C13  H13  single    0.970  0.020  1.090
 BWQ  C13  H14  single    0.970  0.020  1.090
 BWQ  C14  H15  single    0.970  0.020  1.090
 BWQ  C14  H16  single    0.970  0.020  1.090
 BWQ  C15  H17  single    0.970  0.020  1.090
 BWQ  C15  H18  single    0.970  0.020  1.090
 BWQ  C16  H19  single    0.970  0.020  1.090
 BWQ  C16  H20  single    0.970  0.020  1.090
 BWQ  C17  H21  single    0.930  0.020  1.080
 BWQ  C18  H22  single    0.930  0.020  1.080
 BWQ  C21  H23  single    0.970  0.020  1.090
 BWQ  C21  H24  single    0.970  0.020  1.090
 BWQ  C22  H25  single    0.970  0.020  1.090
 BWQ  C26  H26  single    0.970  0.020  1.090
 BWQ  C27  H27  single    0.970  0.020  1.090
 BWQ  C27  H28  single    0.970  0.020  1.090
 BWQ  C28  H29  single    0.970  0.020  1.090
 BWQ  C28  H30  single    0.970  0.020  1.090
 BWQ  C33  H31  single    0.970  0.020  1.090
 BWQ  C33  H32  single    0.970  0.020  1.090
 BWQ  C33  H33  single    0.970  0.020  1.090
 BWQ  C34  H34  single    0.970  0.020  1.090
 BWQ  C34  H35  single    0.970  0.020  1.090
 BWQ  C34  H36  single    0.970  0.020  1.090
 BWQ  C35  H37  single    0.970  0.020  1.090
 BWQ  C35  H38  single    0.970  0.020  1.090
 BWQ  C35  H39  single    0.970  0.020  1.090
 BWQ  N07  H40  single    0.860  0.020  1.020
 BWQ  N25  H41  single    0.860  0.020  1.020

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
 BWQ  H3   C01  H2   107.73  3.000
 BWQ  H3   C01  H1   107.60  3.000
 BWQ  H2   C01  H1   107.75  3.000
 BWQ  H3   C01  C02  110.84  3.000
 BWQ  H2   C01  C02  111.64  3.000
 BWQ  H1   C01  C02  111.12  3.000
 BWQ  H4   C02  C04  109.02  3.000
 BWQ  H4   C02  C03  108.24  3.000
 BWQ  C04  C02  C03  113.39  3.000
 BWQ  H4   C02  C01  107.73  3.000
 BWQ  C04  C02  C01  108.79  3.000
 BWQ  C03  C02  C01  109.52  3.000
 BWQ  H7   C03  H6   107.74  3.000
 BWQ  H7   C03  H5   107.48  3.000
 BWQ  H6   C03  H5   107.37  3.000
 BWQ  H7   C03  C02  112.61  3.000
 BWQ  H6   C03  C02  110.78  3.000
 BWQ  H5   C03  C02  110.64  3.000
 BWQ  H9   C04  H8   105.09  3.000
 BWQ  H9   C04  C05  105.08  3.000
 BWQ  H8   C04  C05  110.03  3.000
 BWQ  H9   C04  C02  108.27  3.000
 BWQ  H8   C04  C02  109.42  3.000
 BWQ  C05  C04  C02  118.08  3.000
 BWQ  H10  C05  N38  108.22  3.000
 BWQ  H10  C05  C06  109.33  3.000
 BWQ  N38  C05  C06  109.65  3.000
 BWQ  H10  C05  C04  106.80  3.000
 BWQ  N38  C05  C04  113.80  3.000
 BWQ  C06  C05  C04  108.93  3.000
 BWQ  N07  C06  C20  109.85  3.000
 BWQ  C20  C06  C05  126.43  3.000
 BWQ  N07  C06  C05  123.32  3.000
 BWQ  N07  C08  C19  107.68  3.000
 BWQ  C19  C08  C09  123.01  3.000
 BWQ  N07  C08  C09  129.31  3.000
 BWQ  H11  C09  C10  122.69  3.000
 BWQ  H11  C09  C08  120.09  3.000
 BWQ  C10  C09  C08  117.22  3.000
 BWQ  O11  C10  C17  114.92  3.000
 BWQ  C17  C10  C09  120.70  3.000
 BWQ  O11  C10  C09  124.38  3.000
 BWQ  H12  C12  O11  109.76  3.000
 BWQ  H12  C12  C16  110.00  3.000
 BWQ  O11  C12  C16  114.94  3.000
 BWQ  H12  C12  C13  109.23  3.000
 BWQ  O11  C12  C13  109.63  3.000
 BWQ  C16  C12  C13  102.99  3.000
 BWQ  H14  C13  H13  107.71  3.000
 BWQ  H14  C13  C14  113.11  3.000
 BWQ  H13  C13  C14  110.59  3.000
 BWQ  H14  C13  C12  112.90  3.000
 BWQ  H13  C13  C12  108.70  3.000
 BWQ  C14  C13  C12  103.76  3.000
 BWQ  H16  C14  H15  106.65  3.000
 BWQ  H16  C14  C15  110.37  3.000
 BWQ  H15  C14  C15  112.16  3.000
 BWQ  H16  C14  C13  110.61  3.000
 BWQ  H15  C14  C13  111.27  3.000
 BWQ  C15  C14  C13  105.85  3.000
 BWQ  H18  C15  H17  106.74  3.000
 BWQ  H18  C15  C16  110.09  3.000
 BWQ  H17  C15  C16  111.59  3.000
 BWQ  H18  C15  C14  110.29  3.000
 BWQ  H17  C15  C14  112.39  3.000
 BWQ  C16  C15  C14  105.79  3.000
 BWQ  H20  C16  H19  107.48  3.000
 BWQ  H20  C16  C15  110.88  3.000
 BWQ  H19  C16  C15  112.75  3.000
 BWQ  H20  C16  C12  108.54  3.000
 BWQ  H19  C16  C12  114.06  3.000
 BWQ  C15  C16  C12  103.08  3.000
 BWQ  H21  C17  C18  120.14  3.000
 BWQ  H21  C17  C10  118.57  3.000
 BWQ  C18  C17  C10  121.28  3.000
 BWQ  H22  C18  C19  120.82  3.000
 BWQ  H22  C18  C17  119.74  3.000
 BWQ  C19  C18  C17  119.44  3.000
 BWQ  C20  C19  C18  135.15  3.000
 BWQ  C20  C19  C08  106.51  3.000
 BWQ  C18  C19  C08  118.34  3.000
 BWQ  C21  C20  C19  132.41  3.000
 BWQ  C21  C20  C06  120.60  3.000
 BWQ  C19  C20  C06  106.97  3.000
 BWQ  H24  C21  H23  106.74  3.000
 BWQ  H24  C21  C22  110.70  3.000
 BWQ  H23  C21  C22  108.08  3.000
 BWQ  H24  C21  C20  112.50  3.000
 BWQ  H23  C21  C20  111.07  3.000
 BWQ  C22  C21  C20  107.69  3.000
 BWQ  H25  C22  N38  107.83  3.000
 BWQ  H25  C22  C23  105.24  3.000
 BWQ  N38  C22  C23  114.39  3.000
 BWQ  H25  C22  C21  106.81  3.000
 BWQ  C23  C22  C21  109.58  3.000
 BWQ  N38  C22  C21  112.44  3.000
 BWQ  O24  C23  N25  122.49  3.000
 BWQ  N25  C23  C22  117.94  3.000
 BWQ  O24  C23  C22  119.54  3.000
 BWQ  H26  C26  N25  108.86  3.000
 BWQ  H26  C26  C36  106.22  3.000
 BWQ  N25  C26  C36  113.65  3.000
 BWQ  H26  C26  C27  108.87  3.000
 BWQ  N25  C26  C27  111.11  3.000
 BWQ  C36  C26  C27  107.93  3.000
 BWQ  H28  C27  H27  107.58  3.000
 BWQ  H28  C27  C28  109.27  3.000
 BWQ  H27  C27  C28  110.18  3.000
 BWQ  H28  C27  C26  108.30  3.000
 BWQ  H27  C27  C26  108.68  3.000
 BWQ  C28  C27  C26  112.67  3.000
 BWQ  H30  C28  H29  105.94  3.000
 BWQ  H30  C28  C29  107.45  3.000
 BWQ  H29  C28  C29  108.32  3.000
 BWQ  H30  C28  C27  112.12  3.000
 BWQ  H29  C28  C27  110.43  3.000
 BWQ  C29  C28  C27  112.29  3.000
 BWQ  O31  C29  O30  125.51  3.000
 BWQ  O30  C29  C28  123.93  3.000
 BWQ  O31  C29  C28  110.56  3.000
 BWQ  O31  C32  C35  110.56  3.000
 BWQ  O31  C32  C34  111.10  3.000
 BWQ  C35  C32  C34  111.84  3.000
 BWQ  C34  C32  C33  110.11  3.000
 BWQ  O31  C32  C33  103.04  3.000
 BWQ  C35  C32  C33  109.84  3.000
 BWQ  H33  C33  H32  107.70  3.000
 BWQ  H33  C33  H31  107.90  3.000
 BWQ  H32  C33  H31  108.47  3.000
 BWQ  H33  C33  C32  109.87  3.000
 BWQ  H32  C33  C32  111.23  3.000
 BWQ  H31  C33  C32  111.54  3.000
 BWQ  H36  C34  H35  108.83  3.000
 BWQ  H36  C34  H34  107.64  3.000
 BWQ  H35  C34  H34  107.66  3.000
 BWQ  H36  C34  C32  111.20  3.000
 BWQ  H35  C34  C32  112.44  3.000
 BWQ  H34  C34  C32  108.90  3.000
 BWQ  H39  C35  H38  108.79  3.000
 BWQ  H39  C35  H37  107.63  3.000
 BWQ  H38  C35  H37  107.68  3.000
 BWQ  H39  C35  C32  112.60  3.000
 BWQ  H38  C35  C32  111.04  3.000
 BWQ  H37  C35  C32  108.92  3.000
 BWQ  O37  C36  N38  123.14  3.000
 BWQ  O37  C36  C26  117.69  3.000
 BWQ  N38  C36  C26  119.00  3.000
 BWQ  H40  N07  C08  125.22  3.000
 BWQ  H40  N07  C06  125.75  3.000
 BWQ  C08  N07  C06  109.00  3.000
 BWQ  H41  N25  C26  116.97  3.000
 BWQ  H41  N25  C23  115.55  3.000
 BWQ  C26  N25  C23  127.21  3.000
 BWQ  C36  N38  C22  120.72  3.000
 BWQ  C36  N38  C05  115.26  3.000
 BWQ  C22  N38  C05  119.33  3.000
 BWQ  C12  O11  C10  120.08  3.000
 BWQ  C32  O31  C29  123.60  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
 BWQ  CONST_01  C09  C08  N07  C06   180.00   0.0  0
 BWQ  CONST_02  C19  C08  N07  C06     0.00   0.0  0
 BWQ  CONST_03  C08  C19  C20  C06     0.00   0.0  0
 BWQ  CONST_04  C18  C19  C20  C06   180.00   0.0  0
 BWQ  CONST_05  C17  C10  C09  C08     0.00   0.0  0
 BWQ  CONST_06  C20  C06  N07  C08     0.00   0.0  0
 BWQ  CONST_07  C17  C18  C19  C08     0.00   0.0  0
 BWQ  CONST_08  C18  C17  C10  C09     0.00   0.0  0
 BWQ  CONST_09  C18  C19  C08  C09     0.00   0.0  0
 BWQ  CONST_10  C20  C19  C08  C09   180.00   0.0  0
 BWQ  CONST_11  N07  C08  C09  C10   180.00   0.0  0
 BWQ  CONST_12  C19  C08  C09  C10     0.00   0.0  0
 BWQ  CONST_13  C19  C18  C17  C10     0.00   0.0  0
 BWQ  CONST_14  C20  C19  C18  C17   180.00   0.0  0
 BWQ  CONST_15  N07  C08  C19  C18   180.00   0.0  0
 BWQ  CONST_16  N07  C06  C20  C19     0.00   0.0  0
 BWQ  CONST_17  N07  C08  C19  C20     0.00   0.0  0
 BWQ  CONST_18  C26  C36  N38  C05   180.00   0.0  0
 BWQ  CONST_20  C26  N25  C23  C22     0.00   0.0  0
 BWQ  CONST_21  O11  C10  C09  C08   180.00   0.0  0
 BWQ  CONST_22  O11  C10  C17  C18   180.00   0.0  0
 BWQ  CONST_23  O37  C36  N38  C05     0.00   0.0  0
 BWQ  CONST_25  O24  C23  N25  C26   180.00   0.0  0
 BWQ  CONST_26  H40  N07  C06  C05     0.00   0.0  0
 BWQ  CONST_27  H22  C18  C19  C08   180.00   0.0  0
 BWQ  CONST_28  H21  C17  C10  C09   180.00   0.0  0
 BWQ  CONST_29  H11  C09  C10  C17   180.00   0.0  0
 BWQ  CONST_30  H41  N25  C23  C22   180.00   0.0  0
 BWQ  Var_01    C22  C21  C20  C06    26.73  30.0  1
 BWQ  Var_02    C14  C15  C16  C12   -27.29  30.0  1
 BWQ  Var_03    C15  C14  C13  C12    23.30  30.0  1
 BWQ  Var_04    C16  C15  C14  C13     2.55  30.0  1
 BWQ  Var_05    C17  C10  O11  C12   178.97  30.0  2
 BWQ  Var_06    C05  C04  C02  C01   165.14  30.0  3
 BWQ  Var_07    C29  C28  C27  C26  -179.54  30.0  3
 BWQ  Var_08    O31  C29  C28  C27  -175.54  30.0  3
 BWQ  Var_09    C35  C32  O31  C29   -61.86  30.0  3
 BWQ  Var_10    H5   C03  C02  C01   -56.07  30.0  3
 BWQ  Var_11    H1   C01  C02  C03    56.24  30.0  3
 BWQ  Var_12    H37  C35  C32  C33   -58.90  30.0  3
 BWQ  Var_13    H34  C34  C32  C33    57.33  30.0  3
 BWQ  Var_14    H31  C33  C32  C34    55.99  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
 BWQ  chir_01  C05  C06  C04  N38  positiv
 BWQ  chir_02  C12  C16  C13  O11  negativ
 BWQ  chir_03  C22  C21  N38  C23  positiv
 BWQ  chir_04  C26  N25  C27  C36  negativ

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
 BWQ  plan-1  C22  0.020
 BWQ  plan-1  C23  0.020
 BWQ  plan-1  C26  0.020
 BWQ  plan-1  N25  0.020
 BWQ  plan-1  O24  0.020
 BWQ  plan-1  H41  0.020
 BWQ  plan-2  C05  0.020
 BWQ  plan-2  C06  0.020
 BWQ  plan-2  C08  0.020
 BWQ  plan-2  C09  0.020
 BWQ  plan-2  C10  0.020
 BWQ  plan-2  C17  0.020
 BWQ  plan-2  C18  0.020
 BWQ  plan-2  C19  0.020
 BWQ  plan-2  C20  0.020
 BWQ  plan-2  C21  0.020
 BWQ  plan-2  N07  0.020
 BWQ  plan-2  O11  0.020
 BWQ  plan-2  H11  0.020
 BWQ  plan-2  H21  0.020
 BWQ  plan-2  H22  0.020
 BWQ  plan-2  H40  0.020
 BWQ  plan-3  C05  0.020
 BWQ  plan-3  C22  0.020
 BWQ  plan-3  C26  0.020
 BWQ  plan-3  C36  0.020
 BWQ  plan-3  N38  0.020
 BWQ  plan-3  O37  0.020
 BWQ  plan-4  C28  0.020
 BWQ  plan-4  C29  0.020
 BWQ  plan-4  O30  0.020
 BWQ  plan-4  O31  0.020

