# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 27 03:40:12 2022
#   Inital geometry file: a 228 line input string
#   Ligand name: S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1ccc(CN(C(=O)N[C@@H](CSCc2ccccc2)C(O)=O)C(=O)c3ccc4CN(CCc4c3)Cc5ccccc5c6ccc(Cl)cc6)cc1
#
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
 XOY  XOY  S-benzyl-N-({2-[(4'-chloro[1,1'-biphenyl]-2-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-6-carbonyl}[(4-methylphenyl)methyl]carbamoyl)-L-cysteine  ligand  90  51  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_XOY
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
 XOY  C1   C   CR16   0  -0.290   3.3455  -28.4531    2.7157
 XOY  C10  C   CR16   0  -0.251   4.8988  -33.2564    1.7171
 XOY  C11  C   CR16   0  -0.271   3.5894  -32.9297    2.0260
 XOY  C12  C   CR6    0   0.070   3.1400  -31.6102    1.9893
 XOY  C13  C   CH2    0  -0.365   1.6852  -31.3506    2.2917
 XOY  C14  C   CH2    0  -0.299  -0.5743  -31.9366    1.7106
 XOY  C15  C   CH2    0  -0.500  -1.3904  -32.8634    0.8278
 XOY  C16  C   CR6    0   0.089  -1.1140  -32.6237   -0.6296
 XOY  C17  C   CR6    0   0.054   0.0329  -31.9352   -1.0206
 XOY  C18  C   CH2    0  -0.306   0.9815  -31.3692    0.0005
 XOY  C19  C   CR16   0  -0.282   0.2847  -31.7391   -2.3767
 XOY  C2   C   CR16   0  -0.199   2.9895  -27.1148    2.6530
 XOY  C20  C   CR16   0  -0.269  -0.5801  -32.2226   -3.3415
 XOY  C21  C   CR6    0  -0.083  -1.7400  -32.8865   -2.9527
 XOY  C22  C   CR16   0  -0.297  -1.9946  -33.0858   -1.6023
 XOY  C23  C   C      0   0.533  -2.6283  -33.4766   -3.9959
 XOY  C24  C   CH2    0  -0.414  -4.4429  -31.9404   -3.2837
 XOY  C25  C   CR6    0   0.122  -4.8775  -30.8863   -4.2693
 XOY  C26  C   CR16   0  -0.283  -3.9360  -30.2551   -5.0767
 XOY  C27  C   CR16   0  -0.290  -4.3139  -29.2572   -5.9632
 XOY  C28  C   CR6    0   0.091  -5.6449  -28.8598   -6.0730
 XOY  C29  C   CH3    0  -0.725  -6.0630  -27.7955   -7.0448
 XOY  C3   C   CR6    0  -0.049   2.9290  -26.4913    1.4163
 XOY  C30  C   CR16   0  -0.283  -6.5830  -29.4938   -5.2620
 XOY  C31  C   CR16   0  -0.278  -6.2065  -30.4925   -4.3750
 XOY  C32  C   C      0   0.755  -4.9879  -33.8872   -4.6291
 XOY  C33  C   CH1    0  -0.210  -5.5410  -35.6811   -6.1493
 XOY  C34  C   C      0   0.429  -5.7582  -36.9484   -5.2657
 XOY  C35  C   CH2    0  -0.584  -5.0856  -36.0921   -7.5473
 XOY  C36  C   CH2    0  -0.626  -6.1352  -33.6829   -8.5915
 XOY  C37  C   CR6    0   0.117  -5.8547  -32.4508   -9.3969
 XOY  C38  C   CR16   0  -0.292  -6.2191  -32.3728  -10.7378
 XOY  C39  C   CR16   0  -0.240  -5.9173  -31.2430  -11.4872
 XOY  C4   C   CR16   0  -0.199   3.2230  -27.1825    0.2521
 XOY  C40  C   CR16   0  -0.266  -5.2380  -30.1816  -10.9042
 XOY  C41  C   CR16   0  -0.242  -4.8665  -30.2541   -9.5672
 XOY  C42  C   CR16   0  -0.284  -5.1734  -31.3816   -8.8194
 XOY  C5   C   CR16   0  -0.288   3.5817  -28.5205    0.3337
 XOY  C6   C   CR6    0   0.030   3.6419  -29.1747    1.5611
 XOY  C7   C   CR6    0   0.032   4.0396  -30.6022    1.6281
 XOY  C8   C   CR16   0  -0.277   5.3546  -30.9406    1.3014
 XOY  C9   C   CR16   0  -0.253   5.7874  -32.2549    1.3463
 XOY  N1   N   NT     0  -0.421   0.8191  -31.9757    1.3054
 XOY  N2   N   NT     0  -0.571  -3.9628  -33.1530   -3.9599
 XOY  N3   N   NH1    0  -0.648  -4.6114  -34.7421   -5.5787
 XOY  O1   O   O      0  -0.453  -2.1412  -34.2429   -4.8114
 XOY  O2   O   O      0  -0.505  -6.1469  -33.6770   -4.3130
 XOY  O3   O   OC    -1  -0.582  -5.1314  -37.0144   -4.1973
 XOY  O4   O   O      0  -0.602  -6.5633  -37.7738   -5.7374
 XOY  S1   S   S2     0  -0.019  -4.6386  -34.7173   -8.6467
 XOY  CL3  CL  CL     0  -0.130   2.4774  -24.8197    1.3276
 XOY  H1   H   HCR6   0   0.265   3.3956  -28.9401    3.6816
 XOY  H2   H   HCR6   0   0.253   5.2254  -34.2875    1.7610
 XOY  H3   H   HCR6   0   0.248   2.8912  -33.7125    2.2976
 XOY  H4   H   HCH2   0   0.226   1.4884  -30.2729    2.3789
 XOY  H5   H   HCH2   0   0.257   1.4468  -31.7877    3.2649
 XOY  H6   H   HCH2   0   0.204  -0.9827  -30.9130    1.6667
 XOY  H7   H   HCH2   0   0.245  -0.6511  -32.2633    2.7493
 XOY  H8   H   HCH2   0   0.249  -2.4549  -32.7340    1.0345
 XOY  H9   H   HCH2   0   0.251  -1.1496  -33.9011    1.0759
 XOY  H10  H   HCH2   0   0.259   2.0079  -31.5162   -0.3454
 XOY  H11  H   HCH2   0   0.218   0.8296  -30.2750    0.0441
 XOY  H12  H   HCR6   0   0.251   1.1779  -31.2054   -2.6804
 XOY  H13  H   HCR6   0   0.279   2.7642  -26.5672    3.5582
 XOY  H14  H   HCR6   0   0.260  -0.3620  -32.0703   -4.3909
 XOY  H15  H   HCR6   0   0.261  -2.8932  -33.6097   -1.2934
 XOY  H16  H   HCH2   0   0.295  -3.6298  -31.5427   -2.6851
 XOY  H17  H   HCH2   0   0.278  -5.2483  -32.1898   -2.5965
 XOY  H18  H   HCR6   0   0.249  -2.8895  -30.5321   -5.0072
 XOY  H19  H   HCR6   0   0.246  -3.5598  -28.7739   -6.5738
 XOY  H20  H   HCH3   0   0.246  -6.4940  -28.2371   -7.9457
 XOY  H21  H   HCH3   0   0.245  -6.8185  -27.1374   -6.6155
 XOY  H22  H   HCH3   0   0.242  -5.2173  -27.1837   -7.3566
 XOY  H23  H   HCR6   0   0.243  -7.6253  -29.2017   -5.3221
 XOY  H24  H   HCR6   0   0.246  -6.9556  -30.9663   -3.7531
 XOY  H25  H   HCH1   0   0.253  -6.5116  -35.1881   -6.2390
 XOY  H26  H   HCH2   0   0.278  -5.8627  -36.6978   -8.0094
 XOY  H27  H   HCH2   0   0.276  -4.1803  -36.7042   -7.5000
 XOY  H28  H   HCH2   0   0.281  -6.3542  -33.4195   -7.5561
 XOY  H29  H   HCH2   0   0.279  -6.9838  -34.2382   -8.9933
 XOY  H30  H   HCR6   0   0.251  -6.7462  -33.2005  -11.1980
 XOY  H31  H   HCR6   0   0.253  -6.2124  -31.1929  -12.5275
 XOY  H32  H   HCR6   0   0.279   3.1717  -26.6893   -0.7092
 XOY  H33  H   HCR6   0   0.253  -5.0000  -29.3017  -11.4878
 XOY  H34  H   HCR6   0   0.255  -4.3368  -29.4305   -9.1054
 XOY  H35  H   HCR6   0   0.256  -4.8831  -31.4317   -7.7759
 XOY  H36  H   HCR6   0   0.261   3.8035  -29.0639   -0.5763
 XOY  H37  H   HCR6   0   0.249   6.0454  -30.1563    1.0167
 XOY  H38  H   HCR6   0   0.255   6.8128  -32.4959    1.0975
 XOY  H40  H   HNH1   0   0.411  -3.6197  -34.8811   -5.7170

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
 XOY  C39  C40  aromatic  1.389  0.020  1.389
 XOY  C39  C38  aromatic  1.389  0.020  1.389
 XOY  C40  C41  aromatic  1.390  0.020  1.390
 XOY  C38  C37  aromatic  1.392  0.020  1.392
 XOY  C41  C42  aromatic  1.387  0.020  1.387
 XOY  C37  C42  aromatic  1.393  0.020  1.393
 XOY  C37  C36  single    1.499  0.020  1.499
 XOY  C36  S1   single    1.820  0.020  1.820
 XOY  S1   C35  single    1.816  0.020  1.816
 XOY  C35  C33  single    1.527  0.020  1.527
 XOY  C29  C28  single    1.501  0.020  1.501
 XOY  C33  C34  single    1.560  0.020  1.560
 XOY  C33  N3   single    1.439  0.020  1.439
 XOY  O4   C34  deloc     1.246  0.020  1.246
 XOY  C27  C28  aromatic  1.393  0.020  1.393
 XOY  C27  C26  aromatic  1.387  0.020  1.387
 XOY  C28  C30  aromatic  1.393  0.020  1.393
 XOY  C34  O3   deloc     1.240  0.020  1.240
 XOY  N3   C32  single    1.332  0.020  1.332
 XOY  C26  C25  aromatic  1.392  0.020  1.392
 XOY  C30  C31  aromatic  1.388  0.020  1.388
 XOY  C32  O2   double    1.220  0.020  1.220
 XOY  C32  N2   single    1.428  0.020  1.428
 XOY  O1   C23  double    1.220  0.020  1.220
 XOY  C25  C31  aromatic  1.390  0.020  1.390
 XOY  C25  C24  single    1.507  0.020  1.507
 XOY  N2   C23  single    1.374  0.020  1.374
 XOY  N2   C24  single    1.469  0.020  1.469
 XOY  C23  C21  single    1.492  0.020  1.492
 XOY  C20  C21  aromatic  1.392  0.020  1.392
 XOY  C20  C19  aromatic  1.383  0.020  1.383
 XOY  C21  C22  aromatic  1.389  0.020  1.389
 XOY  C19  C17  aromatic  1.393  0.020  1.393
 XOY  C22  C16  aromatic  1.391  0.020  1.391
 XOY  C17  C16  aromatic  1.394  0.020  1.394
 XOY  C17  C18  single    1.504  0.020  1.504
 XOY  C16  C15  single    1.503  0.020  1.503
 XOY  C4   C5   aromatic  1.388  0.020  1.388
 XOY  C4   C3   aromatic  1.386  0.020  1.386
 XOY  C5   C6   aromatic  1.392  0.020  1.392
 XOY  C18  N1   single    1.448  0.020  1.448
 XOY  CL3  C3   single    1.734  0.020  1.734
 XOY  C3   C2   aromatic  1.386  0.020  1.386
 XOY  C15  C14  single    1.518  0.020  1.518
 XOY  C8   C9   aromatic  1.384  0.020  1.384
 XOY  C8   C7   aromatic  1.397  0.020  1.397
 XOY  C9   C10  aromatic  1.389  0.020  1.389
 XOY  C6   C7   single    1.483  0.020  1.483
 XOY  C6   C1   aromatic  1.393  0.020  1.393
 XOY  C7   C12  aromatic  1.398  0.020  1.398
 XOY  N1   C14  single    1.452  0.020  1.452
 XOY  N1   C13  single    1.454  0.020  1.454
 XOY  C10  C11  aromatic  1.384  0.020  1.384
 XOY  C12  C11  aromatic  1.394  0.020  1.394
 XOY  C12  C13  single    1.508  0.020  1.508
 XOY  C2   C1   aromatic  1.386  0.020  1.386
 XOY  C1   H1   single    0.930  0.020  1.080
 XOY  C10  H2   single    0.930  0.020  1.080
 XOY  C11  H3   single    0.930  0.020  1.080
 XOY  C13  H4   single    0.970  0.020  1.090
 XOY  C13  H5   single    0.970  0.020  1.090
 XOY  C14  H6   single    0.970  0.020  1.090
 XOY  C14  H7   single    0.970  0.020  1.090
 XOY  C15  H8   single    0.970  0.020  1.090
 XOY  C15  H9   single    0.970  0.020  1.090
 XOY  C18  H10  single    0.970  0.020  1.090
 XOY  C18  H11  single    0.970  0.020  1.090
 XOY  C19  H12  single    0.930  0.020  1.080
 XOY  C2   H13  single    0.930  0.020  1.080
 XOY  C20  H14  single    0.930  0.020  1.080
 XOY  C22  H15  single    0.930  0.020  1.080
 XOY  C24  H16  single    0.970  0.020  1.090
 XOY  C24  H17  single    0.970  0.020  1.090
 XOY  C26  H18  single    0.930  0.020  1.080
 XOY  C27  H19  single    0.930  0.020  1.080
 XOY  C29  H20  single    0.970  0.020  1.090
 XOY  C29  H21  single    0.970  0.020  1.090
 XOY  C29  H22  single    0.970  0.020  1.090
 XOY  C30  H23  single    0.930  0.020  1.080
 XOY  C31  H24  single    0.930  0.020  1.080
 XOY  C33  H25  single    0.970  0.020  1.090
 XOY  C35  H26  single    0.970  0.020  1.090
 XOY  C35  H27  single    0.970  0.020  1.090
 XOY  C36  H28  single    0.970  0.020  1.090
 XOY  C36  H29  single    0.970  0.020  1.090
 XOY  C38  H30  single    0.930  0.020  1.080
 XOY  C39  H31  single    0.930  0.020  1.080
 XOY  C4   H32  single    0.930  0.020  1.080
 XOY  C40  H33  single    0.930  0.020  1.080
 XOY  C41  H34  single    0.930  0.020  1.080
 XOY  C42  H35  single    0.930  0.020  1.080
 XOY  C5   H36  single    0.930  0.020  1.080
 XOY  C8   H37  single    0.930  0.020  1.080
 XOY  C9   H38  single    0.930  0.020  1.080
 XOY  N3   H40  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
 XOY  H1   C1   C6   119.76  3.000
 XOY  H1   C1   C2   119.10  3.000
 XOY  C6   C1   C2   121.14  3.000
 XOY  H2   C10  C9   120.30  3.000
 XOY  H2   C10  C11  120.07  3.000
 XOY  C9   C10  C11  119.63  3.000
 XOY  H3   C11  C12  118.85  3.000
 XOY  H3   C11  C10  119.67  3.000
 XOY  C12  C11  C10  121.48  3.000
 XOY  C7   C12  C13  123.24  3.000
 XOY  C13  C12  C11  117.93  3.000
 XOY  C7   C12  C11  118.79  3.000
 XOY  H5   C13  H4   106.40  3.000
 XOY  H5   C13  N1   107.59  3.000
 XOY  H4   C13  N1   111.64  3.000
 XOY  H5   C13  C12  108.66  3.000
 XOY  H4   C13  C12  110.94  3.000
 XOY  N1   C13  C12  111.38  3.000
 XOY  H7   C14  H6   106.84  3.000
 XOY  H7   C14  N1   108.97  3.000
 XOY  H6   C14  N1   111.67  3.000
 XOY  H7   C14  C15  109.44  3.000
 XOY  H6   C14  C15  110.14  3.000
 XOY  N1   C14  C15  109.71  3.000
 XOY  H9   C15  H8   106.51  3.000
 XOY  H9   C15  C16  109.32  3.000
 XOY  H8   C15  C16  110.12  3.000
 XOY  H9   C15  C14  109.20  3.000
 XOY  H8   C15  C14  109.98  3.000
 XOY  C16  C15  C14  111.58  3.000
 XOY  C22  C16  C17  119.27  3.000
 XOY  C17  C16  C15  120.15  3.000
 XOY  C22  C16  C15  120.58  3.000
 XOY  C19  C17  C18  119.59  3.000
 XOY  C18  C17  C16  120.96  3.000
 XOY  C19  C17  C16  119.43  3.000
 XOY  H11  C18  H10  105.94  3.000
 XOY  H11  C18  N1   111.32  3.000
 XOY  H10  C18  N1   109.52  3.000
 XOY  H11  C18  C17  108.22  3.000
 XOY  H10  C18  C17  109.07  3.000
 XOY  N1   C18  C17  112.54  3.000
 XOY  H12  C19  C20  119.47  3.000
 XOY  H12  C19  C17  119.41  3.000
 XOY  C20  C19  C17  121.12  3.000
 XOY  H13  C2   C3   120.64  3.000
 XOY  H13  C2   C1   120.29  3.000
 XOY  C3   C2   C1   119.06  3.000
 XOY  H14  C20  C21  120.38  3.000
 XOY  H14  C20  C19  120.07  3.000
 XOY  C21  C20  C19  119.54  3.000
 XOY  C23  C21  C22  120.94  3.000
 XOY  C22  C21  C20  119.53  3.000
 XOY  C23  C21  C20  119.31  3.000
 XOY  H15  C22  C21  119.87  3.000
 XOY  H15  C22  C16  119.05  3.000
 XOY  C21  C22  C16  121.08  3.000
 XOY  O1   C23  N2   123.58  3.000
 XOY  N2   C23  C21  117.84  3.000
 XOY  O1   C23  C21  118.55  3.000
 XOY  H17  C24  H16  106.88  3.000
 XOY  H17  C24  N2   110.09  3.000
 XOY  H16  C24  N2   108.15  3.000
 XOY  H17  C24  C25  111.10  3.000
 XOY  H16  C24  C25  108.69  3.000
 XOY  N2   C24  C25  111.75  3.000
 XOY  C31  C25  C26  118.31  3.000
 XOY  C31  C25  C24  121.57  3.000
 XOY  C26  C25  C24  120.10  3.000
 XOY  H18  C26  C27  119.17  3.000
 XOY  H18  C26  C25  119.98  3.000
 XOY  C27  C26  C25  120.84  3.000
 XOY  H19  C27  C28  119.53  3.000
 XOY  H19  C27  C26  119.41  3.000
 XOY  C28  C27  C26  121.05  3.000
 XOY  C30  C28  C29  120.81  3.000
 XOY  C30  C28  C27  117.88  3.000
 XOY  C29  C28  C27  121.30  3.000
 XOY  H22  C29  H21  108.16  3.000
 XOY  H22  C29  H20  107.30  3.000
 XOY  H21  C29  H20  107.19  3.000
 XOY  H22  C29  C28  111.55  3.000
 XOY  H21  C29  C28  111.48  3.000
 XOY  H20  C29  C28  110.94  3.000
 XOY  CL3  C3   C4   119.56  3.000
 XOY  CL3  C3   C2   119.39  3.000
 XOY  C4   C3   C2   121.06  3.000
 XOY  H23  C30  C31  119.35  3.000
 XOY  H23  C30  C28  119.52  3.000
 XOY  C31  C30  C28  121.13  3.000
 XOY  H24  C31  C30  119.62  3.000
 XOY  H24  C31  C25  119.59  3.000
 XOY  C30  C31  C25  120.79  3.000
 XOY  O2   C32  N3   124.34  3.000
 XOY  O2   C32  N2   118.18  3.000
 XOY  N3   C32  N2   117.47  3.000
 XOY  H25  C33  N3   108.19  3.000
 XOY  H25  C33  C35  108.14  3.000
 XOY  N3   C33  C35  110.25  3.000
 XOY  H25  C33  C34  106.82  3.000
 XOY  N3   C33  C34  113.29  3.000
 XOY  C35  C33  C34  109.96  3.000
 XOY  O4   C34  O3   128.13  3.000
 XOY  O3   C34  C33  117.43  3.000
 XOY  O4   C34  C33  114.44  3.000
 XOY  H27  C35  H26  107.33  3.000
 XOY  H27  C35  S1   104.24  3.000
 XOY  H26  C35  S1   109.87  3.000
 XOY  H27  C35  C33  110.97  3.000
 XOY  H26  C35  C33  109.01  3.000
 XOY  S1   C35  C33  115.08  3.000
 XOY  H29  C36  H28  108.44  3.000
 XOY  H29  C36  S1   109.83  3.000
 XOY  H28  C36  S1   109.34  3.000
 XOY  H29  C36  C37  111.48  3.000
 XOY  H28  C36  C37  110.44  3.000
 XOY  S1   C36  C37  107.28  3.000
 XOY  C42  C37  C38  118.98  3.000
 XOY  C42  C37  C36  119.98  3.000
 XOY  C38  C37  C36  120.99  3.000
 XOY  H30  C38  C39  119.85  3.000
 XOY  H30  C38  C37  119.58  3.000
 XOY  C39  C38  C37  120.56  3.000
 XOY  H31  C39  C40  120.10  3.000
 XOY  H31  C39  C38  119.80  3.000
 XOY  C40  C39  C38  120.10  3.000
 XOY  H32  C4   C5   120.28  3.000
 XOY  H32  C4   C3   120.62  3.000
 XOY  C5   C4   C3   119.11  3.000
 XOY  H33  C40  C41  120.16  3.000
 XOY  H33  C40  C39  120.17  3.000
 XOY  C41  C40  C39  119.67  3.000
 XOY  H34  C41  C42  119.77  3.000
 XOY  H34  C41  C40  120.11  3.000
 XOY  C42  C41  C40  120.12  3.000
 XOY  H35  C42  C41  119.81  3.000
 XOY  H35  C42  C37  119.63  3.000
 XOY  C41  C42  C37  120.56  3.000
 XOY  H36  C5   C6   119.75  3.000
 XOY  H36  C5   C4   119.17  3.000
 XOY  C6   C5   C4   121.08  3.000
 XOY  C7   C6   C5   120.25  3.000
 XOY  C7   C6   C1   121.19  3.000
 XOY  C5   C6   C1   118.55  3.000
 XOY  C8   C7   C6   118.36  3.000
 XOY  C6   C7   C12  122.20  3.000
 XOY  C8   C7   C12  119.44  3.000
 XOY  H37  C8   C9   119.76  3.000
 XOY  H37  C8   C7   119.12  3.000
 XOY  C9   C8   C7   121.12  3.000
 XOY  H38  C9   C8   120.01  3.000
 XOY  H38  C9   C10  120.45  3.000
 XOY  C8   C9   C10  119.54  3.000
 XOY  C18  N1   C14  110.36  3.000
 XOY  C14  N1   C13  111.77  3.000
 XOY  C18  N1   C13  111.37  3.000
 XOY  C32  N2   C24  113.93  3.000
 XOY  C24  N2   C23  121.60  3.000
 XOY  C32  N2   C23  124.35  3.000
 XOY  H40  N3   C33  119.32  3.000
 XOY  H40  N3   C32  117.58  3.000
 XOY  C33  N3   C32  121.25  3.000
 XOY  C36  S1   C35  102.09  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
 XOY  CONST_01  C4   C5   C6   C1      0.00   0.0  0
 XOY  CONST_04  C4   C3   C2   C1      0.00   0.0  0
 XOY  CONST_05  C7   C8   C9   C10     0.00   0.0  0
 XOY  CONST_06  C7   C12  C11  C10     0.00   0.0  0
 XOY  CONST_07  C8   C9   C10  C11     0.00   0.0  0
 XOY  CONST_08  C8   C7   C12  C11     0.00   0.0  0
 XOY  CONST_09  C6   C7   C12  C11   180.00   0.0  0
 XOY  CONST_10  C9   C8   C7   C12     0.00   0.0  0
 XOY  CONST_12  C9   C10  C11  C12     0.00   0.0  0
 XOY  CONST_13  C20  C21  C22  C16     0.00   0.0  0
 XOY  CONST_14  C20  C19  C17  C16     0.00   0.0  0
 XOY  CONST_15  C21  C20  C19  C17     0.00   0.0  0
 XOY  CONST_16  C21  C22  C16  C17     0.00   0.0  0
 XOY  CONST_17  C22  C21  C20  C19     0.00   0.0  0
 XOY  CONST_18  C22  C16  C17  C19     0.00   0.0  0
 XOY  CONST_19  C5   C4   C3   C2      0.00   0.0  0
 XOY  CONST_20  C5   C6   C1   C2      0.00   0.0  0
 XOY  CONST_21  C7   C6   C1   C2    180.00   0.0  0
 XOY  CONST_22  C28  C27  C26  C25     0.00   0.0  0
 XOY  CONST_23  C28  C30  C31  C25     0.00   0.0  0
 XOY  CONST_24  C30  C28  C27  C26     0.00   0.0  0
 XOY  CONST_25  C30  C31  C25  C26     0.00   0.0  0
 XOY  CONST_26  C31  C30  C28  C27     0.00   0.0  0
 XOY  CONST_27  C31  C25  C26  C27     0.00   0.0  0
 XOY  CONST_28  C6   C5   C4   C3      0.00   0.0  0
 XOY  CONST_29  C6   C1   C2   C3      0.00   0.0  0
 XOY  CONST_30  C40  C39  C38  C37     0.00   0.0  0
 XOY  CONST_31  C40  C41  C42  C37     0.00   0.0  0
 XOY  CONST_32  C41  C40  C39  C38     0.00   0.0  0
 XOY  CONST_33  C41  C42  C37  C38     0.00   0.0  0
 XOY  CONST_34  C42  C41  C40  C39     0.00   0.0  0
 XOY  CONST_35  C42  C37  C38  C39     0.00   0.0  0
 XOY  CONST_36  C7   C6   C5   C4    180.00   0.0  0
 XOY  CONST_38  C9   C8   C7   C6    180.00   0.0  0
 XOY  CONST_39  CL3  C3   C2   C1    180.00   0.0  0
 XOY  CONST_40  C13  C12  C11  C10   180.00   0.0  0
 XOY  CONST_41  C8   C7   C12  C13   180.00   0.0  0
 XOY  CONST_42  C6   C7   C12  C13     0.00   0.0  0
 XOY  CONST_43  C23  C21  C22  C16   180.00   0.0  0
 XOY  CONST_44  C23  C21  C20  C19   180.00   0.0  0
 XOY  CONST_45  C27  C26  C25  C24   180.00   0.0  0
 XOY  CONST_46  C30  C31  C25  C24   180.00   0.0  0
 XOY  CONST_47  C29  C28  C27  C26   180.00   0.0  0
 XOY  CONST_48  C31  C30  C28  C29   180.00   0.0  0
 XOY  CONST_49  C39  C38  C37  C36   180.00   0.0  0
 XOY  CONST_50  C41  C42  C37  C36   180.00   0.0  0
 XOY  CONST_51  CL3  C3   C4   C5    180.00   0.0  0
 XOY  CONST_52  H36  C5   C6   C1    180.00   0.0  0
 XOY  CONST_53  H37  C8   C9   C10   180.00   0.0  0
 XOY  CONST_54  H38  C9   C10  C11   180.00   0.0  0
 XOY  CONST_55  H2   C10  C11  C12   180.00   0.0  0
 XOY  CONST_56  H15  C22  C16  C15     0.00   0.0  0
 XOY  CONST_57  H12  C19  C17  C16   180.00   0.0  0
 XOY  CONST_58  H14  C20  C19  C17   180.00   0.0  0
 XOY  CONST_59  H32  C4   C3   C2    180.00   0.0  0
 XOY  CONST_60  H19  C27  C26  C25   180.00   0.0  0
 XOY  CONST_61  H23  C30  C31  C25   180.00   0.0  0
 XOY  CONST_62  H24  C31  C25  C26   180.00   0.0  0
 XOY  CONST_63  H18  C26  C27  C28   180.00   0.0  0
 XOY  CONST_64  H1   C1   C2   C3    180.00   0.0  0
 XOY  CONST_65  H31  C39  C38  C37   180.00   0.0  0
 XOY  CONST_66  H34  C41  C42  C37   180.00   0.0  0
 XOY  CONST_67  H33  C40  C39  C38   180.00   0.0  0
 XOY  CONST_68  H35  C42  C37  C38   180.00   0.0  0
 XOY  CONST_69  H13  C2   C3   C4    180.00   0.0  0
 XOY  CONST_70  H30  C38  C39  C40   180.00   0.0  0
 XOY  CONST_71  H3   C11  C12  C7    180.00   0.0  0
 XOY  CONST_74  O2   C32  N2   C23   180.00   0.0  0
 XOY  CONST_78  O2   C32  N3   C33     0.00   0.0  0
 XOY  CONST_81  N2   C32  N3   C33   180.00   0.0  0
 XOY  CONST_82  H40  N3   C32  O2    180.00   0.0  0
 XOY  Var_01    C22  C16  C15  C14  -162.30  30.0  1
 XOY  Var_02    C17  C18  N1   C14   -51.50  30.0  1
 XOY  Var_03    C18  N1   C14  C15    68.36  30.0  1
 XOY  Var_04    N1   C18  C17  C16    18.92  30.0  1
 XOY  Var_05    N1   C14  C15  C16   -49.63  30.0  1
 XOY  Var_06    N1   C13  C12  C11   -63.44  30.0  2
 XOY  Var_07    O1   C23  C21  C20    53.67  30.0  2
 XOY  Var_08    N2   C24  C25  C26   -68.11  30.0  2
 XOY  Var_09    S1   C36  C37  C38    94.55  30.0  2
 XOY  Var_10    H20  C29  C28  C27   100.18  30.0  2
 XOY  Var_11    C25  C24  N2   C23   107.18  30.0  3
 XOY  Var_12    C37  C36  S1   C35   176.19  30.0  1
 XOY  Var_13    H26  C35  S1   C36    69.03  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
 XOY  chir_01  C33  C35  C34  N3  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
 XOY  plan-1  C24  0.020
 XOY  plan-1  C25  0.020
 XOY  plan-1  C26  0.020
 XOY  plan-1  C27  0.020
 XOY  plan-1  C28  0.020
 XOY  plan-1  C29  0.020
 XOY  plan-1  C30  0.020
 XOY  plan-1  C31  0.020
 XOY  plan-1  H18  0.020
 XOY  plan-1  H19  0.020
 XOY  plan-1  H23  0.020
 XOY  plan-1  H24  0.020
 XOY  plan-2  C33  0.020
 XOY  plan-2  C34  0.020
 XOY  plan-2  O3   0.020
 XOY  plan-2  O4   0.020
 XOY  plan-3  C36  0.020
 XOY  plan-3  C37  0.020
 XOY  plan-3  C38  0.020
 XOY  plan-3  C39  0.020
 XOY  plan-3  C40  0.020
 XOY  plan-3  C41  0.020
 XOY  plan-3  C42  0.020
 XOY  plan-3  H30  0.020
 XOY  plan-3  H31  0.020
 XOY  plan-3  H33  0.020
 XOY  plan-3  H34  0.020
 XOY  plan-3  H35  0.020
 XOY  plan-4  C15  0.020
 XOY  plan-4  C16  0.020
 XOY  plan-4  C17  0.020
 XOY  plan-4  C18  0.020
 XOY  plan-4  C19  0.020
 XOY  plan-4  C20  0.020
 XOY  plan-4  C21  0.020
 XOY  plan-4  C22  0.020
 XOY  plan-4  C23  0.020
 XOY  plan-4  H12  0.020
 XOY  plan-4  H14  0.020
 XOY  plan-4  H15  0.020
 XOY  plan-5  C1   0.020
 XOY  plan-5  C2   0.020
 XOY  plan-5  C3   0.020
 XOY  plan-5  C4   0.020
 XOY  plan-5  C5   0.020
 XOY  plan-5  C6   0.020
 XOY  plan-5  C7   0.020
 XOY  plan-5  CL3  0.020
 XOY  plan-5  H1   0.020
 XOY  plan-5  H13  0.020
 XOY  plan-5  H32  0.020
 XOY  plan-5  H36  0.020
 XOY  plan-6  C10  0.020
 XOY  plan-6  C11  0.020
 XOY  plan-6  C12  0.020
 XOY  plan-6  C13  0.020
 XOY  plan-6  C6   0.020
 XOY  plan-6  C7   0.020
 XOY  plan-6  C8   0.020
 XOY  plan-6  C9   0.020
 XOY  plan-6  H2   0.020
 XOY  plan-6  H3   0.020
 XOY  plan-6  H37  0.020
 XOY  plan-6  H38  0.020
 XOY  plan-7  C21  0.020
 XOY  plan-7  C23  0.020
 XOY  plan-7  C24  0.020
 XOY  plan-7  C32  0.020
 XOY  plan-7  C33  0.020
 XOY  plan-7  N2   0.020
 XOY  plan-7  N3   0.020
 XOY  plan-7  O1   0.020
 XOY  plan-7  O2   0.020
 XOY  plan-7  H40  0.020

