# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 19 01:26:31 2020
#   Inital geometry file: a 186 line input string
#   Ligand name: (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1N(C2CCCC2)c3cc(ccc3N(C)C1=O)c4nc(nn4c5ccc(C)cc5C)C(=O)N6CCN(C)CC6
#
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
 BQ0  BQ0  (3R)-4-cyclopentyl-6-[1-(2,4-dimethylphenyl)-3-(4-methylpiperazine-1-carbonyl)-1H-1,2,4-triazol-5-yl]-1,3-dimethyl-3,4-dihydroquinoxalin-2(1H)-one  ligand  79  40  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_BQ0
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
 BQ0  C12  C  CH3   0  -0.695   4.8302  -4.1878  -0.0260
 BQ0  C14  C  CH1   0  -0.102   3.7352  -2.1840   1.8151
 BQ0  C15  C  CH2   0  -0.468   4.8503  -1.1585   2.0629
 BQ0  C16  C  CH2   0  -0.439   4.8921  -1.0103   3.5936
 BQ0  C17  C  CH2   0  -0.451   3.5474  -1.5776   4.1102
 BQ0  C18  C  CH2   0  -0.446   2.6939  -1.7924   2.8606
 BQ0  C19  C  CR5   0   0.468  -0.7851   0.3975  -0.0261
 BQ0  C21  C  CR5   0   0.186  -2.7759   0.1673   0.5858
 BQ0  C24  C  CR6   0   0.209  -0.8276   2.8994  -0.1366
 BQ0  C25  C  CR6   0   0.126  -1.2511   3.6847  -1.2065
 BQ0  C28  C  CR16  0  -0.321   0.7290   4.5799   0.5659
 BQ0  C29  C  CR16  0  -0.224   0.1489   3.3364   0.7449
 BQ0  C31  C  CH3   0  -0.724  -2.2937   3.2115  -2.1741
 BQ0  C32  C  C     0   0.504  -4.0485  -0.4056   1.1185
 BQ0  C01  C  CR16  0  -0.278   1.2885   0.9313  -1.3286
 BQ0  C02  C  CR6   0   0.003   0.6048   0.1500  -0.3993
 BQ0  C03  C  CR16  0  -0.351   1.2535  -0.9438   0.1688
 BQ0  C04  C  CR6   0   0.284   2.5789  -1.2239  -0.1208
 BQ0  C05  C  CR6   0   0.351   3.2671  -0.4140  -1.0369
 BQ0  C06  C  CR16  0  -0.330   2.6014   0.6435  -1.6533
 BQ0  N07  N  NT    0  -0.498   3.2361  -2.3292   0.4476
 BQ0  C08  C  CH1   0  -0.255   4.1456  -2.9281  -0.5234
 BQ0  C09  C  C     0   0.563   5.1449  -1.9117  -1.0594
 BQ0  N10  N  NT    0  -0.568   4.6172  -0.6715  -1.2861
 BQ0  C11  C  CH3   0  -0.557   5.4505   0.3680  -1.8644
 BQ0  O13  O  O     0  -0.462   6.3078  -2.1773  -1.2965
 BQ0  N20  N  N     0  -0.462  -1.6561  -0.5303   0.3118
 BQ0  N22  N  N     0  -0.244  -2.6506   1.4644   0.4487
 BQ0  N23  N  NR5   0  -0.433  -1.3838   1.6057   0.0515
 BQ0  C26  C  CR16  0  -0.364  -0.6559   4.9343  -1.3526
 BQ0  C27  C  CR6   0   0.126   0.3304   5.3996  -0.4874
 BQ0  C30  C  CH3   0  -0.721   0.9330   6.7604  -0.6732
 BQ0  O33  O  O     0  -0.482  -4.6114   0.1877   2.0279
 BQ0  N34  N  NT    0  -0.455  -4.4812  -1.5669   0.5974
 BQ0  C35  C  CH2   0  -0.322  -5.6655  -2.2175   1.1341
 BQ0  C36  C  CH2   0  -0.281  -6.7987  -2.1746   0.1238
 BQ0  N37  N  NT    0  -0.415  -6.3847  -2.7768  -1.1275
 BQ0  C38  C  CH2   0  -0.269  -5.2200  -2.1031  -1.6620
 BQ0  C39  C  CH2   0  -0.327  -4.0647  -2.1366  -0.6747
 BQ0  C40  C  CH3   0  -0.518  -7.4641  -2.8168  -2.0872
 BQ0  H1   H  HCH3  0   0.248   4.0896  -4.8658   0.3969
 BQ0  H2   H  HCH3  0   0.256   5.3106  -4.6997  -0.8570
 BQ0  H3   H  HCH3  0   0.237   5.5930  -3.9919   0.7267
 BQ0  H4   H  HCH1  0   0.253   4.1080  -3.1700   2.1046
 BQ0  H5   H  HCH2  0   0.237   5.8115  -1.4637   1.6455
 BQ0  H6   H  HCH2  0   0.228   4.5769  -0.2068   1.5985
 BQ0  H7   H  HCH2  0   0.231   5.7317  -1.5613   4.0183
 BQ0  H8   H  HCH2  0   0.232   5.0276   0.0325   3.8812
 BQ0  H9   H  HCH2  0   0.228   3.7105  -2.5311   4.6160
 BQ0  H10  H  HCH2  0   0.235   3.0636  -0.9163   4.8290
 BQ0  H11  H  HCH2  0   0.229   2.2085  -0.8544   2.5813
 BQ0  H12  H  HCH2  0   0.239   1.9167  -2.5473   2.9904
 BQ0  H13  H  HCR6  0   0.257   1.4966   4.9139   1.2530
 BQ0  H14  H  HCR6  0   0.273   0.4609   2.7012   1.5643
 BQ0  H15  H  HCH3  0   0.259  -3.2747   3.1449  -1.7032
 BQ0  H16  H  HCH3  0   0.255  -2.3729   3.8970  -3.0157
 BQ0  H17  H  HCH3  0   0.246  -2.0608   2.2214  -2.5699
 BQ0  H18  H  HCR6  0   0.264   0.8048   1.7580  -1.8297
 BQ0  H19  H  HCR6  0   0.268   0.7207  -1.5883   0.8553
 BQ0  H20  H  HCR6  0   0.286   3.0994   1.2578  -2.3906
 BQ0  H21  H  HCH1  0   0.293   3.5265  -3.2176  -1.3838
 BQ0  H23  H  HCH3  0   0.258   5.1927   1.3303  -1.4277
 BQ0  H24  H  HCH3  0   0.274   6.4921   0.1604  -1.6442
 BQ0  H25  H  HCH3  0   0.254   5.3283   0.4273  -2.9466
 BQ0  H27  H  HCR6  0   0.251  -0.9709   5.5609  -2.1796
 BQ0  H28  H  HCH3  0   0.254   0.4373   7.4939  -0.0342
 BQ0  H29  H  HCH3  0   0.248   1.9907   6.7673  -0.4114
 BQ0  H30  H  HCH3  0   0.247   0.8350   7.1041  -1.7020
 BQ0  H31  H  HCH2  0   0.251  -5.4101  -3.2577   1.3548
 BQ0  H32  H  HCH2  0   0.269  -5.9630  -1.7392   2.0625
 BQ0  H33  H  HCH2  0   0.246  -7.6500  -2.7308   0.5231
 BQ0  H34  H  HCH2  0   0.200  -7.1277  -1.1288  -0.0086
 BQ0  H36  H  HCH2  0   0.247  -4.9066  -2.6045  -2.5808
 BQ0  H37  H  HCH2  0   0.197  -5.4352  -1.0517  -1.9226
 BQ0  H38  H  HCH2  0   0.278  -3.2215  -1.5936  -1.0867
 BQ0  H39  H  HCH2  0   0.247  -3.7435  -3.1686  -0.5099
 BQ0  H40  H  HCH3  0   0.195  -7.8236  -1.8182  -2.3795
 BQ0  H41  H  HCH3  0   0.235  -7.1389  -3.3316  -2.9925
 BQ0  H42  H  HCH3  0   0.235  -8.3103  -3.3686  -1.6755

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
 BQ0  C30  C27  single    1.500  0.020  1.500
 BQ0  C27  C26  aromatic  1.392  0.020  1.392
 BQ0  C27  C28  aromatic  1.393  0.020  1.393
 BQ0  C26  C25  aromatic  1.392  0.020  1.392
 BQ0  C17  C18  single    1.528  0.020  1.528
 BQ0  C17  C16  single    1.548  0.020  1.548
 BQ0  C18  C14  single    1.527  0.020  1.527
 BQ0  C16  C15  single    1.538  0.020  1.538
 BQ0  C28  C29  aromatic  1.384  0.020  1.384
 BQ0  C25  C31  single    1.499  0.020  1.499
 BQ0  C25  C24  aromatic  1.393  0.020  1.393
 BQ0  C29  C24  aromatic  1.386  0.020  1.386
 BQ0  C24  N23  single    1.421  0.020  1.421
 BQ0  C14  C15  single    1.535  0.020  1.535
 BQ0  C14  N07  single    1.463  0.020  1.463
 BQ0  N07  C04  single    1.406  0.020  1.406
 BQ0  N07  C08  single    1.459  0.020  1.459
 BQ0  N23  N22  aromatic  1.335  0.020  1.335
 BQ0  N23  C19  aromatic  1.351  0.020  1.351
 BQ0  N22  C21  aromatic  1.310  0.020  1.310
 BQ0  C03  C04  aromatic  1.385  0.020  1.385
 BQ0  C03  C02  aromatic  1.393  0.020  1.393
 BQ0  C04  C05  aromatic  1.403  0.020  1.403
 BQ0  C08  C09  single    1.523  0.020  1.523
 BQ0  C08  C12  single    1.517  0.020  1.517
 BQ0  C09  O13  double    1.216  0.020  1.216
 BQ0  C09  N10  single    1.367  0.020  1.367
 BQ0  C19  C02  single    1.460  0.020  1.460
 BQ0  C19  N20  aromatic  1.317  0.020  1.317
 BQ0  C02  C01  aromatic  1.393  0.020  1.393
 BQ0  C21  N20  aromatic  1.347  0.020  1.347
 BQ0  C21  C32  single    1.494  0.020  1.494
 BQ0  C05  N10  single    1.397  0.020  1.397
 BQ0  C05  C06  aromatic  1.393  0.020  1.393
 BQ0  N10  C11  single    1.452  0.020  1.452
 BQ0  C32  O33  double    1.223  0.020  1.223
 BQ0  C32  N34  single    1.344  0.020  1.344
 BQ0  C36  C35  single    1.519  0.020  1.519
 BQ0  C36  N37  single    1.449  0.020  1.449
 BQ0  C01  C06  aromatic  1.383  0.020  1.383
 BQ0  C35  N34  single    1.454  0.020  1.454
 BQ0  C40  N37  single    1.445  0.020  1.445
 BQ0  N34  C39  single    1.455  0.020  1.455
 BQ0  C38  N37  single    1.448  0.020  1.448
 BQ0  C38  C39  single    1.520  0.020  1.520
 BQ0  C12  H1   single    0.970  0.020  1.090
 BQ0  C12  H2   single    0.970  0.020  1.090
 BQ0  C12  H3   single    0.970  0.020  1.090
 BQ0  C14  H4   single    0.970  0.020  1.090
 BQ0  C15  H5   single    0.970  0.020  1.090
 BQ0  C15  H6   single    0.970  0.020  1.090
 BQ0  C16  H7   single    0.970  0.020  1.090
 BQ0  C16  H8   single    0.970  0.020  1.090
 BQ0  C17  H9   single    0.970  0.020  1.090
 BQ0  C17  H10  single    0.970  0.020  1.090
 BQ0  C18  H11  single    0.970  0.020  1.090
 BQ0  C18  H12  single    0.970  0.020  1.090
 BQ0  C28  H13  single    0.930  0.020  1.080
 BQ0  C29  H14  single    0.930  0.020  1.080
 BQ0  C31  H15  single    0.970  0.020  1.090
 BQ0  C31  H16  single    0.970  0.020  1.090
 BQ0  C31  H17  single    0.970  0.020  1.090
 BQ0  C01  H18  single    0.930  0.020  1.080
 BQ0  C03  H19  single    0.930  0.020  1.080
 BQ0  C06  H20  single    0.930  0.020  1.080
 BQ0  C08  H21  single    0.970  0.020  1.090
 BQ0  C11  H23  single    0.970  0.020  1.090
 BQ0  C11  H24  single    0.970  0.020  1.090
 BQ0  C11  H25  single    0.970  0.020  1.090
 BQ0  C26  H27  single    0.930  0.020  1.080
 BQ0  C30  H28  single    0.970  0.020  1.090
 BQ0  C30  H29  single    0.970  0.020  1.090
 BQ0  C30  H30  single    0.970  0.020  1.090
 BQ0  C35  H31  single    0.970  0.020  1.090
 BQ0  C35  H32  single    0.970  0.020  1.090
 BQ0  C36  H33  single    0.970  0.020  1.090
 BQ0  C36  H34  single    0.970  0.020  1.090
 BQ0  C38  H36  single    0.970  0.020  1.090
 BQ0  C38  H37  single    0.970  0.020  1.090
 BQ0  C39  H38  single    0.970  0.020  1.090
 BQ0  C39  H39  single    0.970  0.020  1.090
 BQ0  C40  H40  single    0.970  0.020  1.090
 BQ0  C40  H41  single    0.970  0.020  1.090
 BQ0  C40  H42  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
 BQ0  H3   C12  H2   107.65  3.000
 BQ0  H3   C12  H1   108.64  3.000
 BQ0  H2   C12  H1   107.69  3.000
 BQ0  H3   C12  C08  113.14  3.000
 BQ0  H2   C12  C08  109.85  3.000
 BQ0  H1   C12  C08  109.71  3.000
 BQ0  H4   C14  N07  105.93  3.000
 BQ0  H4   C14  C18  106.41  3.000
 BQ0  N07  C14  C18  115.65  3.000
 BQ0  H4   C14  C15  108.19  3.000
 BQ0  N07  C14  C15  117.71  3.000
 BQ0  C18  C14  C15  102.33  3.000
 BQ0  H6   C15  H5   107.52  3.000
 BQ0  H6   C15  C16  110.21  3.000
 BQ0  H5   C15  C16  112.55  3.000
 BQ0  H6   C15  C14  109.34  3.000
 BQ0  H5   C15  C14  113.02  3.000
 BQ0  C16  C15  C14  104.17  3.000
 BQ0  H8   C16  H7   106.56  3.000
 BQ0  H8   C16  C17  111.74  3.000
 BQ0  H7   C16  C17  110.71  3.000
 BQ0  H8   C16  C15  110.98  3.000
 BQ0  H7   C16  C15  111.09  3.000
 BQ0  C17  C16  C15  105.85  3.000
 BQ0  H10  C17  H9   106.90  3.000
 BQ0  H10  C17  C18  112.13  3.000
 BQ0  H9   C17  C18  109.85  3.000
 BQ0  H10  C17  C16  112.53  3.000
 BQ0  H9   C17  C16  110.17  3.000
 BQ0  C18  C17  C16  105.29  3.000
 BQ0  H12  C18  H11  107.93  3.000
 BQ0  H12  C18  C17  113.44  3.000
 BQ0  H11  C18  C17  109.66  3.000
 BQ0  H12  C18  C14  112.94  3.000
 BQ0  H11  C18  C14  110.38  3.000
 BQ0  C17  C18  C14  102.42  3.000
 BQ0  N23  C19  N20  108.81  3.000
 BQ0  N20  C19  C02  125.15  3.000
 BQ0  N23  C19  C02  126.03  3.000
 BQ0  N22  C21  N20  114.31  3.000
 BQ0  N20  C21  C32  125.59  3.000
 BQ0  N22  C21  C32  119.90  3.000
 BQ0  N23  C24  C29  118.60  3.000
 BQ0  N23  C24  C25  119.73  3.000
 BQ0  C29  C24  C25  121.66  3.000
 BQ0  C26  C25  C31  120.87  3.000
 BQ0  C31  C25  C24  121.95  3.000
 BQ0  C26  C25  C24  117.18  3.000
 BQ0  H13  C28  C27  120.07  3.000
 BQ0  H13  C28  C29  119.49  3.000
 BQ0  C27  C28  C29  120.44  3.000
 BQ0  H14  C29  C28  120.28  3.000
 BQ0  H14  C29  C24  119.96  3.000
 BQ0  C28  C29  C24  119.76  3.000
 BQ0  H17  C31  H16  107.85  3.000
 BQ0  H17  C31  H15  107.06  3.000
 BQ0  H16  C31  H15  107.88  3.000
 BQ0  H17  C31  C25  111.84  3.000
 BQ0  H16  C31  C25  110.54  3.000
 BQ0  H15  C31  C25  111.48  3.000
 BQ0  N34  C32  O33  124.00  3.000
 BQ0  N34  C32  C21  117.85  3.000
 BQ0  O33  C32  C21  118.12  3.000
 BQ0  H18  C01  C06  118.37  3.000
 BQ0  H18  C01  C02  121.23  3.000
 BQ0  C06  C01  C02  120.39  3.000
 BQ0  C03  C02  C01  118.94  3.000
 BQ0  C01  C02  C19  122.85  3.000
 BQ0  C03  C02  C19  118.18  3.000
 BQ0  H19  C03  C04  118.91  3.000
 BQ0  H19  C03  C02  119.82  3.000
 BQ0  C04  C03  C02  121.27  3.000
 BQ0  N07  C04  C05  119.24  3.000
 BQ0  C05  C04  C03  119.28  3.000
 BQ0  N07  C04  C03  121.44  3.000
 BQ0  N10  C05  C06  121.52  3.000
 BQ0  C06  C05  C04  119.51  3.000
 BQ0  N10  C05  C04  118.96  3.000
 BQ0  H20  C06  C05  120.85  3.000
 BQ0  H20  C06  C01  118.64  3.000
 BQ0  C05  C06  C01  120.51  3.000
 BQ0  C08  N07  C04  110.19  3.000
 BQ0  C08  N07  C14  116.75  3.000
 BQ0  C04  N07  C14  117.34  3.000
 BQ0  H21  C08  C09  105.66  3.000
 BQ0  H21  C08  N07  106.14  3.000
 BQ0  C09  C08  N07  111.68  3.000
 BQ0  H21  C08  C12  106.99  3.000
 BQ0  C09  C08  C12  111.93  3.000
 BQ0  N07  C08  C12  113.82  3.000
 BQ0  O13  C09  N10  122.34  3.000
 BQ0  N10  C09  C08  114.25  3.000
 BQ0  O13  C09  C08  123.39  3.000
 BQ0  C11  N10  C09  119.60  3.000
 BQ0  C11  N10  C05  119.58  3.000
 BQ0  C09  N10  C05  120.72  3.000
 BQ0  H25  C11  H24  108.63  3.000
 BQ0  H25  C11  H23  108.89  3.000
 BQ0  H24  C11  H23  108.39  3.000
 BQ0  H25  C11  N10  111.69  3.000
 BQ0  H24  C11  N10  109.46  3.000
 BQ0  H23  C11  N10  109.72  3.000
 BQ0  C21  N20  C19  103.72  3.000
 BQ0  N23  N22  C21  103.10  3.000
 BQ0  N22  N23  C24  120.48  3.000
 BQ0  N22  N23  C19  110.06  3.000
 BQ0  C24  N23  C19  129.30  3.000
 BQ0  H27  C26  C27  119.12  3.000
 BQ0  H27  C26  C25  118.34  3.000
 BQ0  C27  C26  C25  122.53  3.000
 BQ0  C30  C27  C26  120.73  3.000
 BQ0  C26  C27  C28  118.43  3.000
 BQ0  C30  C27  C28  120.84  3.000
 BQ0  H30  C30  H29  108.20  3.000
 BQ0  H30  C30  H28  107.45  3.000
 BQ0  H29  C30  H28  107.21  3.000
 BQ0  H30  C30  C27  111.54  3.000
 BQ0  H29  C30  C27  111.47  3.000
 BQ0  H28  C30  C27  110.77  3.000
 BQ0  C39  N34  C35  112.38  3.000
 BQ0  C39  N34  C32  125.81  3.000
 BQ0  C35  N34  C32  120.37  3.000
 BQ0  H32  C35  H31  108.08  3.000
 BQ0  H32  C35  C36  110.60  3.000
 BQ0  H31  C35  C36  109.60  3.000
 BQ0  H32  C35  N34  109.98  3.000
 BQ0  H31  C35  N34  108.05  3.000
 BQ0  C36  C35  N34  110.46  3.000
 BQ0  H34  C36  H33  107.09  3.000
 BQ0  H34  C36  N37  112.03  3.000
 BQ0  H33  C36  N37  109.07  3.000
 BQ0  H34  C36  C35  109.20  3.000
 BQ0  H33  C36  C35  108.90  3.000
 BQ0  N37  C36  C35  110.45  3.000
 BQ0  C40  N37  C38  111.63  3.000
 BQ0  C38  N37  C36  110.81  3.000
 BQ0  C40  N37  C36  111.81  3.000
 BQ0  H37  C38  H36  107.12  3.000
 BQ0  H37  C38  C39  108.80  3.000
 BQ0  H36  C38  C39  108.55  3.000
 BQ0  H37  C38  N37  111.92  3.000
 BQ0  H36  C38  N37  109.13  3.000
 BQ0  C39  C38  N37  111.18  3.000
 BQ0  H39  C39  H38  107.55  3.000
 BQ0  H39  C39  C38  110.00  3.000
 BQ0  H38  C39  C38  109.46  3.000
 BQ0  H39  C39  N34  108.78  3.000
 BQ0  H38  C39  N34  111.03  3.000
 BQ0  C38  C39  N34  109.98  3.000
 BQ0  H42  C40  H41  107.80  3.000
 BQ0  H42  C40  H40  107.80  3.000
 BQ0  H41  C40  H40  107.76  3.000
 BQ0  H42  C40  N37  110.05  3.000
 BQ0  H41  C40  N37  109.97  3.000
 BQ0  H40  C40  N37  113.28  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
 BQ0  CONST_03  C21  N22  N23  C19    0.00   0.0  0
 BQ0  CONST_04  C04  C03  C02  C19  180.00   0.0  0
 BQ0  CONST_05  C06  C01  C02  C19  180.00   0.0  0
 BQ0  CONST_06  N22  C21  N20  C19    0.00   0.0  0
 BQ0  CONST_07  C24  N23  N22  C21  180.00   0.0  0
 BQ0  CONST_08  N23  C19  N20  C21    0.00   0.0  0
 BQ0  CONST_09  C02  C19  N20  C21  180.00   0.0  0
 BQ0  CONST_10  C27  C26  C25  C24    0.00   0.0  0
 BQ0  CONST_11  C27  C28  C29  C24    0.00   0.0  0
 BQ0  CONST_12  C02  C19  N23  C24    0.00   0.0  0
 BQ0  CONST_13  N20  C19  N23  C24  180.00   0.0  0
 BQ0  CONST_14  C28  C27  C26  C25    0.00   0.0  0
 BQ0  CONST_15  C28  C29  C24  C25    0.00   0.0  0
 BQ0  CONST_17  N23  C24  C29  C28  180.00   0.0  0
 BQ0  CONST_18  C26  C27  C28  C29    0.00   0.0  0
 BQ0  CONST_19  C26  C25  C24  C29    0.00   0.0  0
 BQ0  CONST_21  C04  C03  C02  C01    0.00   0.0  0
 BQ0  CONST_24  C04  C05  C06  C01    0.00   0.0  0
 BQ0  CONST_25  C05  C04  C03  C02    0.00   0.0  0
 BQ0  CONST_26  N22  N23  C19  C02  180.00   0.0  0
 BQ0  CONST_27  C05  C06  C01  C02    0.00   0.0  0
 BQ0  CONST_28  C06  C05  C04  C03    0.00   0.0  0
 BQ0  CONST_31  C06  C01  C02  C03    0.00   0.0  0
 BQ0  CONST_32  N22  N23  C19  N20    0.00   0.0  0
 BQ0  CONST_33  N23  N22  C21  N20    0.00   0.0  0
 BQ0  CONST_34  C26  C25  C24  N23  180.00   0.0  0
 BQ0  CONST_35  C08  C09  N10  C05    0.00   0.0  0
 BQ0  CONST_36  C32  C21  N20  C19  180.00   0.0  0
 BQ0  CONST_37  C30  C27  C26  C25  180.00   0.0  0
 BQ0  CONST_38  C30  C27  C28  C29  180.00   0.0  0
 BQ0  CONST_39  C31  C25  C24  C29  180.00   0.0  0
 BQ0  CONST_40  C27  C26  C25  C31  180.00   0.0  0
 BQ0  CONST_41  N23  C24  C25  C31    0.00   0.0  0
 BQ0  CONST_42  N23  N22  C21  C32  180.00   0.0  0
 BQ0  CONST_43  C35  N34  C32  C21  180.00   0.0  0
 BQ0  CONST_45  O13  C09  N10  C05  180.00   0.0  0
 BQ0  CONST_46  C11  N10  C09  C08  180.00   0.0  0
 BQ0  CONST_47  H19  C03  C02  C19    0.00   0.0  0
 BQ0  CONST_48  H18  C01  C02  C19    0.00   0.0  0
 BQ0  CONST_49  H27  C26  C25  C24  180.00   0.0  0
 BQ0  CONST_50  H13  C28  C29  C24  180.00   0.0  0
 BQ0  CONST_51  H14  C29  C24  C25  180.00   0.0  0
 BQ0  CONST_52  H20  C06  C01  C02  180.00   0.0  0
 BQ0  CONST_53  C35  N34  C32  O33    0.00   0.0  0
 BQ0  CONST_55  O13  C09  N10  C11    0.00   0.0  0
 BQ0  Var_01    C16  C17  C18  C14   33.71  30.0  1
 BQ0  Var_02    C17  C16  C15  C14  -17.69  30.0  1
 BQ0  Var_03    C03  C04  N07  C14  -80.23  30.0  1
 BQ0  Var_04    C18  C17  C16  C15   -9.87  30.0  1
 BQ0  Var_05    C09  N10  C05  C04   23.46  30.0  1
 BQ0  Var_06    N37  C36  C35  N34   56.25  30.0  1
 BQ0  Var_07    N37  C38  C39  N34  -55.65  30.0  1
 BQ0  Var_08    C38  N37  C36  C35  -57.88  30.0  1
 BQ0  Var_09    C38  C39  N34  C35   54.91  30.0  1
 BQ0  Var_10    C39  N34  C35  C36  -55.55  30.0  1
 BQ0  Var_11    C39  C38  N37  C36   57.92  30.0  1
 BQ0  Var_12    N34  C32  C21  N20  -42.46  30.0  2
 BQ0  Var_13    H15  C31  C25  C24   68.73  30.0  2
 BQ0  Var_14    H28  C30  C27  C28  -82.92  30.0  2
 BQ0  Var_15    H23  C11  N10  C05   39.65  30.0  3
 BQ0  Var_16    H40  C40  N37  C36   62.95  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
 BQ0  chir_01  C14  C18  C15  N07  positiv
 BQ0  chir_02  C08  N07  C09  C12  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
 BQ0  plan-1  C19  0.020
 BQ0  plan-1  C21  0.020
 BQ0  plan-1  C24  0.020
 BQ0  plan-1  C32  0.020
 BQ0  plan-1  C02  0.020
 BQ0  plan-1  N20  0.020
 BQ0  plan-1  N22  0.020
 BQ0  plan-1  N23  0.020
 BQ0  plan-2  C19  0.020
 BQ0  plan-2  C01  0.020
 BQ0  plan-2  C02  0.020
 BQ0  plan-2  C03  0.020
 BQ0  plan-2  C04  0.020
 BQ0  plan-2  C05  0.020
 BQ0  plan-2  C06  0.020
 BQ0  plan-2  N07  0.020
 BQ0  plan-2  N10  0.020
 BQ0  plan-2  H18  0.020
 BQ0  plan-2  H19  0.020
 BQ0  plan-2  H20  0.020
 BQ0  plan-3  C24  0.020
 BQ0  plan-3  C25  0.020
 BQ0  plan-3  C28  0.020
 BQ0  plan-3  C29  0.020
 BQ0  plan-3  C31  0.020
 BQ0  plan-3  N23  0.020
 BQ0  plan-3  C26  0.020
 BQ0  plan-3  C27  0.020
 BQ0  plan-3  C30  0.020
 BQ0  plan-3  H13  0.020
 BQ0  plan-3  H14  0.020
 BQ0  plan-3  H27  0.020
 BQ0  plan-4  C21  0.020
 BQ0  plan-4  C32  0.020
 BQ0  plan-4  O33  0.020
 BQ0  plan-4  N34  0.020
 BQ0  plan-4  C35  0.020
 BQ0  plan-4  C39  0.020
 BQ0  plan-5  C05  0.020
 BQ0  plan-5  C08  0.020
 BQ0  plan-5  C09  0.020
 BQ0  plan-5  N10  0.020
 BQ0  plan-5  C11  0.020
 BQ0  plan-5  O13  0.020

