# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 00:57:50 2020
#   Inital geometry file: a 193 line input string
#   Ligand name: tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N1CCC(CC1)CC(=O)N2CCc3n(CCCN4CCOCC4)nc(c5ccc(Cl)c(I)c5)c3C2
#
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
 BGY  BGY  'tert-butyl 4-(2-{3-(4-chloro-3-iodophenyl)-1-[3-(morpholin-4-yl)propyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-2-oxoethyl)piperidine-1-carboxylate'  ligand  85  42  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_BGY
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
 BGY  C13  C   CH2   0  -0.259  -1.7967   5.6153   0.9156
 BGY  C15  C   CH2   0  -0.460  -1.6518   4.1325   0.6039
 BGY  C17  C   CH2   0  -0.296  -1.9274   3.2917   1.8434
 BGY  C22  C   CR5   0   0.258  -2.4227  -0.0190   0.8337
 BGY  C23  C   CR5   0  -0.225  -1.0761  -0.1526   1.2344
 BGY  C24  C   CR5   0   0.446  -0.7331   1.0935   1.7037
 BGY  C30  C   CH2   0  -0.511   0.6000   1.4709   2.2395
 BGY  C31  C   CH2   0  -0.343   1.3602   0.1705   2.5046
 BGY  C33  C   CH2   0  -0.374  -0.0915  -1.2790   1.1847
 BGY  C1   C   CH2   0  -0.311  -2.5224   6.4045  -1.2480
 BGY  C3   C   CH2   0  -0.304  -1.3020   7.8459   0.1866
 BGY  C39  C   CR6   0   0.084  -3.3191  -1.0097   0.2376
 BGY  C4   C   CH2   0  -0.189  -0.9511   8.7035  -1.0139
 BGY  C41  C   CR16  0  -0.351  -3.0832  -2.3778   0.3597
 BGY  C42  C   CR16  0  -0.176  -3.9387  -3.3004  -0.2158
 BGY  C43  C   CR6   0  -0.038  -5.0541  -2.8753  -0.9224
 BGY  C44  C   CR6   0  -0.160  -5.3073  -1.5121  -1.0465
 BGY  C45  C   CR16  0  -0.278  -4.4458  -0.5916  -0.4725
 BGY  C56  C   C     0   0.585   2.2083  -0.9343   0.4423
 BGY  C58  C   CH2   0  -0.609   3.5306  -0.2209   0.6588
 BGY  C6   C   CH2   0  -0.186  -2.1484   7.2956  -2.4169
 BGY  C60  C   CH1   0  -0.232   4.5991  -0.5492  -0.3768
 BGY  C62  C   CH2   0  -0.419   5.7134   0.4962  -0.3306
 BGY  C63  C   CH2   0  -0.318   6.8265   0.1654  -1.3168
 BGY  C65  C   CH2   0  -0.314   6.3285  -2.2054  -1.1606
 BGY  C66  C   CH2   0  -0.419   5.1963  -1.9421  -0.1751
 BGY  C81  C   CT    0   0.197  10.6848  -0.3779   0.0166
 BGY  C83  C   CH3   0  -0.675  11.5648  -1.2494  -0.8723
 BGY  C85  C   CH3   0  -0.671  10.7552  -0.8073   1.4769
 BGY  C87  C   CH3   0  -0.656  11.1108   1.0798  -0.1154
 BGY  I54  I   I     0   0.098  -6.9743  -0.8014  -2.1006
 BGY  N19  N   NR5   0  -0.347  -1.8221   1.8746   1.5744
 BGY  N2   N   NT    0  -0.427  -1.4978   6.4656  -0.2205
 BGY  N21  N   N     0  -0.313  -2.8462   1.2206   1.0444
 BGY  N32  N   NT    0  -0.478   1.2475  -0.7430   1.3806
 BGY  N64  N   NT    0  -0.478   7.3438  -1.1713  -1.0754
 BGY  O5   O   O2    0  -0.485  -1.9442   8.6311  -2.0127
 BGY  O73  O   O     0  -0.493   2.0168  -1.6408  -0.5376
 BGY  O77  O   O     0  -0.531   8.9216  -2.5667  -0.2300
 BGY  O79  O   O2    0  -0.501   9.3144  -0.3558  -0.4566
 BGY  CL2  CL  CL    0  -0.096  -6.0922  -4.0592  -1.6221
 BGY  H1   H   HCH2  0   0.196  -2.8080   5.8131   1.3121
 BGY  H2   H   HCH2  0   0.236  -1.0971   5.8715   1.7166
 BGY  H3   H   HCH2  0   0.243  -2.3430   3.8259  -0.1843
 BGY  H4   H   HCH2  0   0.236  -0.6396   3.9370   0.2403
 BGY  H5   H   HCH2  0   0.260  -1.2245   3.5369   2.6406
 BGY  H6   H   HCH2  0   0.271  -2.9302   3.4813   2.2265
 BGY  H7   H   HCH2  0   0.267   1.1459   2.0979   1.5276
 BGY  H8   H   HCH2  0   0.272   0.5215   2.0391   3.1693
 BGY  H9   H   HCH2  0   0.285   2.3999   0.3778   2.7349
 BGY  H10  H   HCH2  0   0.272   0.9375  -0.3230   3.3835
 BGY  H11  H   HCH2  0   0.262  -0.2959  -2.0222   1.9642
 BGY  H12  H   HCH2  0   0.276  -0.1268  -1.7991   0.2295
 BGY  H13  H   HCH2  0   0.196  -3.5089   6.7055  -0.8530
 BGY  H14  H   HCH2  0   0.244  -2.6251   5.3831  -1.6195
 BGY  H15  H   HCH2  0   0.242  -0.4815   7.8995   0.9065
 BGY  H16  H   HCH2  0   0.196  -2.1975   8.2595   0.6823
 BGY  H17  H   HCH2  0   0.236  -0.8644   9.7487  -0.7129
 BGY  H18  H   HCH2  0   0.199   0.0218   8.3861  -1.4153
 BGY  H19  H   HCR6  0   0.276  -2.2378  -2.7467   0.9233
 BGY  H20  H   HCR6  0   0.291  -3.7413  -4.3582  -0.1093
 BGY  H21  H   HCR6  0   0.279  -4.6393   0.4672  -0.5770
 BGY  H22  H   HCH2  0   0.276   3.3378   0.8580   0.6550
 BGY  H23  H   HCH2  0   0.268   3.9196  -0.4450   1.6570
 BGY  H24  H   HCH2  0   0.200  -1.2446   6.8980  -2.9008
 BGY  H25  H   HCH2  0   0.236  -2.9509   7.2963  -3.1557
 BGY  H26  H   HCH1  0   0.226   4.1513  -0.5128  -1.3765
 BGY  H27  H   HCH2  0   0.238   5.3124   1.4855  -0.5668
 BGY  H28  H   HCH2  0   0.222   6.1341   0.5537   0.6792
 BGY  H29  H   HCH2  0   0.234   6.4300   0.1976  -2.3374
 BGY  H30  H   HCH2  0   0.270   7.6225   0.9003  -1.2613
 BGY  H31  H   HCH2  0   0.262   6.7782  -3.1787  -0.9860
 BGY  H32  H   HCH2  0   0.235   5.9296  -2.2099  -2.1808
 BGY  H33  H   HCH2  0   0.218   5.5805  -2.0330   0.8472
 BGY  H34  H   HCH2  0   0.244   4.4316  -2.7104  -0.2994
 BGY  H35  H   HCH3  0   0.234  11.4331  -0.9928  -1.9249
 BGY  H36  H   HCH3  0   0.233  12.6111  -1.0734  -0.6197
 BGY  H37  H   HCH3  0   0.246  11.3662  -2.3106  -0.7444
 BGY  H38  H   HCH3  0   0.232  11.7716  -0.6580   1.8439
 BGY  H39  H   HCH3  0   0.233  10.0894  -0.2029   2.0953
 BGY  H40  H   HCH3  0   0.245  10.5024  -1.8562   1.6124
 BGY  H41  H   HCH3  0   0.236  11.0506   1.4165  -1.1517
 BGY  H42  H   HCH3  0   0.236  10.4868   1.7339   0.4953
 BGY  H43  H   HCH3  0   0.229  12.1427   1.1969   0.2145
 BGY  C75  C   C     0   0.766   8.5608  -1.4491  -0.5526

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
 BGY  C85  C81  single    1.524  0.020  1.524
 BGY  C87  C81  single    1.524  0.020  1.524
 BGY  C81  C83  single    1.524  0.020  1.524
 BGY  C81  O79  single    1.450  0.020  1.450
 BGY  O77  C75  double    1.218  0.020  1.218
 BGY  C4   O5   single    1.410  0.020  1.410
 BGY  C4   C3   single    1.516  0.020  1.516
 BGY  O79  C75  single    1.331  0.020  1.331
 BGY  O5   C6   single    1.410  0.020  1.410
 BGY  C75  N64  single    1.353  0.020  1.353
 BGY  C6   C1   single    1.517  0.020  1.517
 BGY  C3   N2   single    1.452  0.020  1.452
 BGY  N64  C65  single    1.452  0.020  1.452
 BGY  N64  C63  single    1.454  0.020  1.454
 BGY  N2   C1   single    1.452  0.020  1.452
 BGY  N2   C13  single    1.450  0.020  1.450
 BGY  C65  C66  single    1.524  0.020  1.524
 BGY  C15  C13  single    1.522  0.020  1.522
 BGY  C15  C17  single    1.523  0.020  1.523
 BGY  C63  C62  single    1.524  0.020  1.524
 BGY  C66  C60  single    1.529  0.020  1.529
 BGY  C62  C60  single    1.529  0.020  1.529
 BGY  C30  C31  single    1.529  0.020  1.529
 BGY  C30  C24  single    1.486  0.020  1.486
 BGY  C31  N32  single    1.453  0.020  1.453
 BGY  C60  C58  single    1.524  0.020  1.524
 BGY  C17  N19  single    1.446  0.020  1.446
 BGY  C58  C56  single    1.518  0.020  1.518
 BGY  C24  N19  aromatic  1.346  0.020  1.346
 BGY  C24  C23  aromatic  1.375  0.020  1.375
 BGY  N19  N21  aromatic  1.326  0.020  1.326
 BGY  N32  C56  single    1.357  0.020  1.357
 BGY  N32  C33  single    1.456  0.020  1.456
 BGY  C56  O73  double    1.223  0.020  1.223
 BGY  C23  C33  single    1.497  0.020  1.497
 BGY  C23  C22  aromatic  1.411  0.020  1.411
 BGY  N21  C22  aromatic  1.327  0.020  1.327
 BGY  C22  C39  single    1.463  0.020  1.463
 BGY  C39  C45  aromatic  1.396  0.020  1.396
 BGY  C39  C41  aromatic  1.394  0.020  1.394
 BGY  C45  C44  aromatic  1.385  0.020  1.385
 BGY  C41  C42  aromatic  1.384  0.020  1.384
 BGY  C44  I54  single    2.096  0.020  2.096
 BGY  C44  C43  aromatic  1.392  0.020  1.392
 BGY  C42  C43  aromatic  1.387  0.020  1.387
 BGY  C43  CL2  single    1.723  0.020  1.723
 BGY  C13  H1   single    0.970  0.020  1.090
 BGY  C13  H2   single    0.970  0.020  1.090
 BGY  C15  H3   single    0.970  0.020  1.090
 BGY  C15  H4   single    0.970  0.020  1.090
 BGY  C17  H5   single    0.970  0.020  1.090
 BGY  C17  H6   single    0.970  0.020  1.090
 BGY  C30  H7   single    0.970  0.020  1.090
 BGY  C30  H8   single    0.970  0.020  1.090
 BGY  C31  H9   single    0.970  0.020  1.090
 BGY  C31  H10  single    0.970  0.020  1.090
 BGY  C33  H11  single    0.970  0.020  1.090
 BGY  C33  H12  single    0.970  0.020  1.090
 BGY  C1   H13  single    0.970  0.020  1.090
 BGY  C1   H14  single    0.970  0.020  1.090
 BGY  C3   H15  single    0.970  0.020  1.090
 BGY  C3   H16  single    0.970  0.020  1.090
 BGY  C4   H17  single    0.970  0.020  1.090
 BGY  C4   H18  single    0.970  0.020  1.090
 BGY  C41  H19  single    0.930  0.020  1.080
 BGY  C42  H20  single    0.930  0.020  1.080
 BGY  C45  H21  single    0.930  0.020  1.080
 BGY  C58  H22  single    0.970  0.020  1.090
 BGY  C58  H23  single    0.970  0.020  1.090
 BGY  C6   H24  single    0.970  0.020  1.090
 BGY  C6   H25  single    0.970  0.020  1.090
 BGY  C60  H26  single    0.970  0.020  1.090
 BGY  C62  H27  single    0.970  0.020  1.090
 BGY  C62  H28  single    0.970  0.020  1.090
 BGY  C63  H29  single    0.970  0.020  1.090
 BGY  C63  H30  single    0.970  0.020  1.090
 BGY  C65  H31  single    0.970  0.020  1.090
 BGY  C65  H32  single    0.970  0.020  1.090
 BGY  C66  H33  single    0.970  0.020  1.090
 BGY  C66  H34  single    0.970  0.020  1.090
 BGY  C83  H35  single    0.970  0.020  1.090
 BGY  C83  H36  single    0.970  0.020  1.090
 BGY  C83  H37  single    0.970  0.020  1.090
 BGY  C85  H38  single    0.970  0.020  1.090
 BGY  C85  H39  single    0.970  0.020  1.090
 BGY  C85  H40  single    0.970  0.020  1.090
 BGY  C87  H41  single    0.970  0.020  1.090
 BGY  C87  H42  single    0.970  0.020  1.090
 BGY  C87  H43  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
 BGY  H2   C13  H1   106.31  3.000
 BGY  H2   C13  N2   107.73  3.000
 BGY  H1   C13  N2   111.41  3.000
 BGY  H2   C13  C15  108.49  3.000
 BGY  H1   C13  C15  109.59  3.000
 BGY  N2   C13  C15  113.02  3.000
 BGY  H4   C15  H3   107.20  3.000
 BGY  H4   C15  C17  109.85  3.000
 BGY  H3   C15  C17  108.53  3.000
 BGY  H4   C15  C13  109.30  3.000
 BGY  H3   C15  C13  111.16  3.000
 BGY  C17  C15  C13  110.73  3.000
 BGY  H6   C17  H5   107.27  3.000
 BGY  H6   C17  N19  107.63  3.000
 BGY  H5   C17  N19  108.02  3.000
 BGY  H6   C17  C15  110.89  3.000
 BGY  H5   C17  C15  110.73  3.000
 BGY  N19  C17  C15  112.11  3.000
 BGY  N21  C22  C39  120.12  3.000
 BGY  C39  C22  C23  129.51  3.000
 BGY  N21  C22  C23  110.36  3.000
 BGY  C33  C23  C24  121.95  3.000
 BGY  C33  C23  C22  133.58  3.000
 BGY  C24  C23  C22  104.43  3.000
 BGY  N19  C24  C30  127.81  3.000
 BGY  N19  C24  C23  106.93  3.000
 BGY  C30  C24  C23  125.25  3.000
 BGY  H8   C30  H7   106.95  3.000
 BGY  H8   C30  C31  109.30  3.000
 BGY  H7   C30  C31  110.61  3.000
 BGY  H8   C30  C24  112.00  3.000
 BGY  H7   C30  C24  111.01  3.000
 BGY  C31  C30  C24  107.01  3.000
 BGY  H10  C31  H9   106.63  3.000
 BGY  H10  C31  N32  107.95  3.000
 BGY  H9   C31  N32  111.02  3.000
 BGY  H10  C31  C30  109.33  3.000
 BGY  H9   C31  C30  110.53  3.000
 BGY  N32  C31  C30  111.22  3.000
 BGY  H12  C33  H11  107.10  3.000
 BGY  H12  C33  N32  108.91  3.000
 BGY  H11  C33  N32  108.99  3.000
 BGY  H12  C33  C23  111.56  3.000
 BGY  H11  C33  C23  111.34  3.000
 BGY  N32  C33  C23  108.87  3.000
 BGY  H14  C1   H13  107.01  3.000
 BGY  H14  C1   N2   110.28  3.000
 BGY  H13  C1   N2   111.45  3.000
 BGY  H14  C1   C6   108.10  3.000
 BGY  H13  C1   C6   109.62  3.000
 BGY  N2   C1   C6   110.28  3.000
 BGY  H16  C3   H15  107.15  3.000
 BGY  H16  C3   N2   111.87  3.000
 BGY  H15  C3   N2   109.42  3.000
 BGY  H16  C3   C4   109.34  3.000
 BGY  H15  C3   C4   108.67  3.000
 BGY  N2   C3   C4   110.29  3.000
 BGY  C45  C39  C41  118.38  3.000
 BGY  C41  C39  C22  121.69  3.000
 BGY  C45  C39  C22  119.93  3.000
 BGY  H18  C4   H17  107.87  3.000
 BGY  H18  C4   O5   110.47  3.000
 BGY  H17  C4   O5   107.49  3.000
 BGY  H18  C4   C3   109.30  3.000
 BGY  H17  C4   C3   109.98  3.000
 BGY  O5   C4   C3   111.63  3.000
 BGY  H19  C41  C42  118.22  3.000
 BGY  H19  C41  C39  120.87  3.000
 BGY  C42  C41  C39  120.90  3.000
 BGY  H20  C42  C43  119.79  3.000
 BGY  H20  C42  C41  119.90  3.000
 BGY  C43  C42  C41  120.31  3.000
 BGY  CL2  C43  C44  121.81  3.000
 BGY  CL2  C43  C42  118.74  3.000
 BGY  C44  C43  C42  119.46  3.000
 BGY  I54  C44  C45  118.53  3.000
 BGY  I54  C44  C43  121.43  3.000
 BGY  C45  C44  C43  120.04  3.000
 BGY  H21  C45  C44  119.95  3.000
 BGY  H21  C45  C39  119.14  3.000
 BGY  C44  C45  C39  120.91  3.000
 BGY  O73  C56  N32  121.65  3.000
 BGY  O73  C56  C58  121.47  3.000
 BGY  N32  C56  C58  116.88  3.000
 BGY  H23  C58  H22  105.50  3.000
 BGY  H23  C58  C60  109.06  3.000
 BGY  H22  C58  C60  109.46  3.000
 BGY  H23  C58  C56  110.08  3.000
 BGY  H22  C58  C56  107.99  3.000
 BGY  C60  C58  C56  114.37  3.000
 BGY  H25  C6   H24  107.88  3.000
 BGY  H25  C6   O5   107.46  3.000
 BGY  H24  C6   O5   110.46  3.000
 BGY  H25  C6   C1   109.93  3.000
 BGY  H24  C6   C1   109.23  3.000
 BGY  O5   C6   C1   111.79  3.000
 BGY  H26  C60  C66  108.07  3.000
 BGY  H26  C60  C62  107.62  3.000
 BGY  C66  C60  C62  109.53  3.000
 BGY  H26  C60  C58  109.04  3.000
 BGY  C62  C60  C58  110.08  3.000
 BGY  C66  C60  C58  112.37  3.000
 BGY  H28  C62  H27  107.00  3.000
 BGY  H28  C62  C63  109.12  3.000
 BGY  H27  C62  C63  108.94  3.000
 BGY  H28  C62  C60  110.10  3.000
 BGY  H27  C62  C60  110.18  3.000
 BGY  C63  C62  C60  111.38  3.000
 BGY  H30  C63  H29  107.06  3.000
 BGY  H30  C63  N64  110.69  3.000
 BGY  H29  C63  N64  108.10  3.000
 BGY  H30  C63  C62  110.85  3.000
 BGY  H29  C63  C62  109.41  3.000
 BGY  N64  C63  C62  110.62  3.000
 BGY  H32  C65  H31  107.26  3.000
 BGY  H32  C65  N64  108.20  3.000
 BGY  H31  C65  N64  109.83  3.000
 BGY  H32  C65  C66  109.42  3.000
 BGY  H31  C65  C66  111.00  3.000
 BGY  N64  C65  C66  111.02  3.000
 BGY  H34  C66  H33  107.07  3.000
 BGY  H34  C66  C65  108.99  3.000
 BGY  H33  C66  C65  109.18  3.000
 BGY  H34  C66  C60  110.66  3.000
 BGY  H33  C66  C60  109.61  3.000
 BGY  C65  C66  C60  111.24  3.000
 BGY  O79  C81  C87  102.78  3.000
 BGY  O79  C81  C85  111.14  3.000
 BGY  C87  C81  C85  109.85  3.000
 BGY  O79  C81  C83  111.35  3.000
 BGY  C87  C81  C83  109.57  3.000
 BGY  C85  C81  C83  111.78  3.000
 BGY  H37  C83  H36  107.79  3.000
 BGY  H37  C83  H35  108.72  3.000
 BGY  H36  C83  H35  107.52  3.000
 BGY  H37  C83  C81  112.59  3.000
 BGY  H36  C83  C81  109.05  3.000
 BGY  H35  C83  C81  110.99  3.000
 BGY  H40  C85  H39  108.76  3.000
 BGY  H40  C85  H38  107.86  3.000
 BGY  H39  C85  H38  107.58  3.000
 BGY  H40  C85  C81  112.37  3.000
 BGY  H39  C85  C81  111.03  3.000
 BGY  H38  C85  C81  109.08  3.000
 BGY  H43  C87  H42  107.93  3.000
 BGY  H43  C87  H41  107.85  3.000
 BGY  H42  C87  H41  108.36  3.000
 BGY  H43  C87  C81  109.95  3.000
 BGY  H42  C87  C81  111.41  3.000
 BGY  H41  C87  C81  111.21  3.000
 BGY  N21  N19  C24  112.15  3.000
 BGY  N21  N19  C17  120.10  3.000
 BGY  C24  N19  C17  127.56  3.000
 BGY  C3   N2   C1   109.48  3.000
 BGY  C1   N2   C13  112.60  3.000
 BGY  C3   N2   C13  111.43  3.000
 BGY  N19  N21  C22  106.13  3.000
 BGY  C56  N32  C33  120.44  3.000
 BGY  C33  N32  C31  114.02  3.000
 BGY  C56  N32  C31  124.67  3.000
 BGY  C75  N64  C65  120.36  3.000
 BGY  C65  N64  C63  113.35  3.000
 BGY  C75  N64  C63  124.96  3.000
 BGY  C6   O5   C4   110.71  3.000
 BGY  C81  O79  C75  123.09  3.000
 BGY  O79  C75  O77  124.53  3.000
 BGY  O79  C75  N64  111.61  3.000
 BGY  O77  C75  N64  123.85  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
 BGY  CONST_01  N19  C24  C23  C22     0.00   0.0  0
 BGY  CONST_02  C24  N19  N21  C22     0.00   0.0  0
 BGY  CONST_03  C44  C45  C39  C22   180.00   0.0  0
 BGY  CONST_04  C42  C41  C39  C22   180.00   0.0  0
 BGY  CONST_05  N21  N19  C24  C23     0.00   0.0  0
 BGY  CONST_06  N19  N21  C22  C23     0.00   0.0  0
 BGY  CONST_09  N21  C22  C23  C24     0.00   0.0  0
 BGY  CONST_10  C39  C22  C23  C24   180.00   0.0  0
 BGY  CONST_11  N19  N21  C22  C39   180.00   0.0  0
 BGY  CONST_12  C43  C44  C45  C39     0.00   0.0  0
 BGY  CONST_13  C43  C42  C41  C39     0.00   0.0  0
 BGY  CONST_15  C44  C45  C39  C41     0.00   0.0  0
 BGY  CONST_16  C44  C43  C42  C41     0.00   0.0  0
 BGY  CONST_17  C45  C39  C41  C42     0.00   0.0  0
 BGY  CONST_18  C45  C44  C43  C42     0.00   0.0  0
 BGY  CONST_20  C39  C22  C23  C33     0.00   0.0  0
 BGY  CONST_21  C30  C24  N19  C17     0.00   0.0  0
 BGY  CONST_22  C23  C24  N19  C17   180.00   0.0  0
 BGY  CONST_23  C22  N21  N19  C17   180.00   0.0  0
 BGY  CONST_24  I54  C44  C45  C39   180.00   0.0  0
 BGY  CONST_25  CL2  C43  C42  C41   180.00   0.0  0
 BGY  CONST_26  I54  C44  C43  C42   180.00   0.0  0
 BGY  CONST_27  CL2  C43  C44  C45   180.00   0.0  0
 BGY  CONST_28  H21  C45  C39  C22     0.00   0.0  0
 BGY  CONST_29  H19  C41  C39  C22     0.00   0.0  0
 BGY  CONST_30  H20  C42  C41  C39   180.00   0.0  0
 BGY  CONST_31  C58  C56  N32  C31     0.00   0.0  0
 BGY  CONST_32  O73  C56  N32  C31   180.00   0.0  0
 BGY  CONST_33  C58  C56  N32  C33   180.00   0.0  0
 BGY  CONST_34  O73  C56  N32  C33     0.00   0.0  0
 BGY  Var_01    N32  C33  C23  C22   163.77  30.0  1
 BGY  Var_02    C31  C30  C24  C23   -14.42  30.0  1
 BGY  Var_03    C31  N32  C33  C23    47.90  30.0  1
 BGY  Var_04    N32  C31  C30  C24    46.43  30.0  1
 BGY  Var_05    C33  N32  C31  C30   -68.30  30.0  1
 BGY  Var_06    C4   C3   N2   C1    -56.45  30.0  1
 BGY  Var_07    C6   C1   N2   C3     56.26  30.0  1
 BGY  Var_08    N64  C65  C66  C60    55.09  30.0  1
 BGY  Var_09    N64  C63  C62  C60   -55.56  30.0  1
 BGY  Var_10    C65  N64  C63  C62    57.80  30.0  1
 BGY  Var_11    C66  C65  N64  C63   -57.70  30.0  1
 BGY  Var_12    O5   C4   C3   N2     57.37  30.0  1
 BGY  Var_13    O5   C6   C1   N2    -57.07  30.0  1
 BGY  Var_14    H24  C6   O5   C4    -64.87  30.0  1
 BGY  Var_15    H17  C4   O5   C6   -177.78  30.0  1
 BGY  Var_16    C3   N2   C13  C15  -164.99  30.0  3
 BGY  Var_17    C24  N19  C17  C15    91.76  30.0  2
 BGY  Var_18    N32  C56  C58  C60   176.07  30.0  3
 BGY  Var_19    O77  C75  N64  C63   172.09  30.0  1
 BGY  Var_20    N19  C17  C15  C13   178.93  30.0  3
 BGY  Var_21    N2   C13  C15  C17   177.93  30.0  3
 BGY  Var_22    N64  C75  O79  C81  -177.26  30.0  3
 BGY  Var_23    C85  C81  O79  C75   -64.77  30.0  3
 BGY  Var_24    H38  C85  C81  C83    64.00  30.0  3
 BGY  Var_25    H41  C87  C81  C83    57.91  30.0  3
 BGY  Var_26    H35  C83  C81  C85   174.64  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
 BGY  chir_01  C60  C66  C62  C58  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
 BGY  plan-1  C22  0.020
 BGY  plan-1  C39  0.020
 BGY  plan-1  C41  0.020
 BGY  plan-1  C42  0.020
 BGY  plan-1  C43  0.020
 BGY  plan-1  C44  0.020
 BGY  plan-1  C45  0.020
 BGY  plan-1  I54  0.020
 BGY  plan-1  CL2  0.020
 BGY  plan-1  H19  0.020
 BGY  plan-1  H20  0.020
 BGY  plan-1  H21  0.020
 BGY  plan-2  C17  0.020
 BGY  plan-2  C22  0.020
 BGY  plan-2  C23  0.020
 BGY  plan-2  C24  0.020
 BGY  plan-2  C30  0.020
 BGY  plan-2  C33  0.020
 BGY  plan-2  C39  0.020
 BGY  plan-2  N19  0.020
 BGY  plan-2  N21  0.020
 BGY  plan-3  C31  0.020
 BGY  plan-3  C33  0.020
 BGY  plan-3  C56  0.020
 BGY  plan-3  C58  0.020
 BGY  plan-3  N32  0.020
 BGY  plan-3  O73  0.020
 BGY  plan-4  N64  0.020
 BGY  plan-4  O77  0.020
 BGY  plan-4  O79  0.020
 BGY  plan-4  C75  0.020

