# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Aug  2 07:50:59 2022
#   Inital geometry file: a 194 line input string
#   Ligand name: (3~{R})-~{N}-[(2~{R})-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(CC4)(Cn5cncn5)C6CCCCC6)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
 1I8  1I8  "(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxidanylidene-propan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide"  ligand  83  42  .  2022-09-22  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1I8
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
 1I8  C10  C   CT    0  -0.095   93.0613  108.1079  73.8173
 1I8  C13  C   CH2   0  -0.448   92.5850  106.6697  73.5189
 1I8  C15  C   CH2   0  -0.437   90.8041  108.8241  74.8678
 1I8  C17  C   CH2   0  -0.363   95.3805  107.2841  73.0723
 1I8  C20  C   CH2   0  -0.425   90.1477  109.5304  76.0504
 1I8  C21  C   CH2   0  -0.425   90.4329  108.8125  77.3621
 1I8  C24  C   CR15  0   0.095   94.2836  110.8471  72.0384
 1I8  C26  C   CR15  0   0.003   93.1769  112.3552  72.9456
 1I8  C28  C   C     0   0.549   97.9447  104.2810  72.7282
 1I8  C11  C   CH1   0  -0.191   92.3213  108.6962  75.0552
 1I8  C12  C   CH2   0  -0.441   94.5819  108.1186  74.0684
 1I8  C14  C   CH2   0  -0.437   92.5792  107.9372  76.3670
 1I8  C16  C   CH2   0  -0.291   92.7542  108.9308  72.5440
 1I8  C18  C   CH2   0  -0.339   93.4932  105.8995  72.5629
 1I8  C19  C   CH2   0  -0.422   91.9317  108.6356  77.5601
 1I8  C23  C   CH1   0  -0.209   96.6123  105.1592  74.6152
 1I8  C25  C   CH2   0  -0.506   96.8081  104.1581  75.7605
 1I8  C27  C   CR6   0   0.141   95.8925  104.4638  76.9160
 1I8  C29  C   CH1   0  -0.179   99.1688  104.5692  71.8602
 1I8  C30  C   CH2   0  -0.566   98.7456  104.4944  70.3726
 1I8  C31  C   CR16  0  -0.311   96.0928  105.6194  77.6691
 1I8  C32  C   CR16  0  -0.310   94.8210  103.6424  77.2510
 1I8  C33  C   CR6   0   0.135   99.7237  105.1999  69.4841
 1I8  C34  C   CH2   0  -0.391   99.6691  106.8939  71.2563
 1I8  C35  C   CR6   0   0.082  100.1532  106.4607  69.9025
 1I8  C36  C   CR16  0  -0.193   95.2464  105.9621  78.7122
 1I8  C37  C   CR16  0  -0.196   93.9653  103.9630  78.2962
 1I8  C38  C   CR16  0  -0.329  100.1813  104.6838  68.2792
 1I8  C39  C   CR16  0  -0.309  101.0245  107.1961  69.1122
 1I8  C40  C   CR6   0  -0.058   94.1816  105.1282  79.0133
 1I8  C41  C   CR16  0  -0.255  101.0473  105.4259  67.4838
 1I8  C42  C   CR16  0  -0.260  101.4674  106.6827  67.8984
 1I8  N04  N   NT    0  -0.432   94.8632  105.9240  73.0500
 1I8  N05  N   NR5   0  -0.258   93.1792  110.3146  72.5704
 1I8  N06  N   N     0  -0.253   92.4585  111.2777  73.1540
 1I8  N07  N   NH1   0  -0.643   97.7100  105.1917  73.6792
 1I8  N08  N   N     0  -0.458   94.3178  112.1422  72.2579
 1I8  N09  N   NH1   0  -0.612   99.8222  105.8186  72.2289
 1I8  O02  O   O     0  -0.468   94.5854  103.9634  74.1315
 1I8  O03  O   O     0  -0.495   97.2491  103.2945  72.5316
 1I8  CL1  CL  CL    0  -0.133   93.1036  105.5544  80.3055
 1I8  H1   H   HCH2  0   0.247   91.5700  106.6850  73.1130
 1I8  H2   H   HCH2  0   0.253   92.5352  106.1004  74.4489
 1I8  H3   H   HCH2  0   0.231   90.5603  109.3750  73.9590
 1I8  H4   H   HCH2  0   0.213   90.3616  107.8282  74.7538
 1I8  H5   H   HCH2  0   0.275   96.4384  107.3052  73.3197
 1I8  H6   H   HCH2  0   0.262   95.3143  107.6803  72.0563
 1I8  H7   H   HCH2  0   0.207   90.5250  110.5576  76.1071
 1I8  H8   H   HCH2  0   0.223   89.0702  109.6054  75.8833
 1I8  H9   H   HCH2  0   0.222   89.9974  109.3603  78.2017
 1I8  H10  H   HCH2  0   0.206   89.9505  107.8290  77.3474
 1I8  H11  H   HCR5  0   0.303   95.0177  110.2617  71.5046
 1I8  H12  H   HCR5  0   0.269   92.8642  113.3270  73.2970
 1I8  H13  H   HCH1  0   0.216   92.7169  109.7097  75.2025
 1I8  H14  H   HCH2  0   0.254   94.7963  107.7182  75.0608
 1I8  H15  H   HCH2  0   0.248   94.9575  109.1451  74.0839
 1I8  H16  H   HCH2  0   0.211   92.1785  106.9206  76.2998
 1I8  H17  H   HCH2  0   0.231   93.6462  107.8326  76.5669
 1I8  H18  H   HCH2  0   0.285   91.6885  108.9189  72.3234
 1I8  H19  H   HCH2  0   0.281   93.2445  108.4859  71.6784
 1I8  H20  H   HCH2  0   0.252   93.4859  106.3291  71.5584
 1I8  H21  H   HCH2  0   0.268   93.1503  104.8728  72.4656
 1I8  H22  H   HCH2  0   0.218   92.1319  108.0627  78.4694
 1I8  H23  H   HCH2  0   0.207   92.3983  109.6167  77.7026
 1I8  H24  H   HCH1  0   0.292   96.6002  106.1520  75.0715
 1I8  H25  H   HCH2  0   0.260   96.6702  103.1363  75.4102
 1I8  H26  H   HCH2  0   0.262   97.8453  104.2506  76.0912
 1I8  H27  H   HCH1  0   0.285   99.8711  103.7524  72.0491
 1I8  H28  H   HCH2  0   0.262   97.7667  104.9725  70.2535
 1I8  H29  H   HCH2  0   0.270   98.6176  103.4548  70.0737
 1I8  H30  H   HCR6  0   0.261   96.9273  106.2740  77.4436
 1I8  H31  H   HCR6  0   0.255   94.6428  102.7360  76.6878
 1I8  H32  H   HCH2  0   0.264  100.2157  107.7684  71.6108
 1I8  H33  H   HCH2  0   0.247   98.6131  107.1824  71.2162
 1I8  H34  H   HCR6  0   0.275   95.4169  106.8670  79.2799
 1I8  H35  H   HCR6  0   0.274   93.1367  103.3119  78.5409
 1I8  H36  H   HCR6  0   0.245   99.8565  103.7014  67.9562
 1I8  H37  H   HCR6  0   0.246  101.3631  108.1703  69.4462
 1I8  H38  H   HCR6  0   0.250  101.3974  105.0195  66.5436
 1I8  H39  H   HCR6  0   0.250  102.1455  107.2592  67.2822
 1I8  H40  H   HNH1  0   0.412   98.4035  105.9258  73.7532
 1I8  H41  H   HNH1  0   0.367  100.8075  105.6547  72.3816
 1I8  C22  C   C     0   0.572   95.2611  104.9535  73.9100

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
 1I8  C41  C42  aromatic  1.388  0.020  1.388
 1I8  C41  C38  aromatic  1.390  0.020  1.390
 1I8  C42  C39  aromatic  1.390  0.020  1.390
 1I8  C38  C33  aromatic  1.388  0.020  1.388
 1I8  C39  C35  aromatic  1.387  0.020  1.387
 1I8  C33  C35  aromatic  1.396  0.020  1.396
 1I8  C33  C30  single    1.498  0.020  1.498
 1I8  C35  C34  single    1.502  0.020  1.502
 1I8  C30  C29  single    1.548  0.020  1.548
 1I8  C34  N09  single    1.458  0.020  1.458
 1I8  C29  N09  single    1.457  0.020  1.457
 1I8  C29  C28  single    1.528  0.020  1.528
 1I8  C28  N07  single    1.337  0.020  1.337
 1I8  C28  O03  double    1.223  0.020  1.223
 1I8  N07  C23  single    1.443  0.020  1.443
 1I8  C18  N04  single    1.454  0.020  1.454
 1I8  C18  C13  single    1.527  0.020  1.527
 1I8  O02  C22  double    1.219  0.020  1.219
 1I8  C16  N05  single    1.448  0.020  1.448
 1I8  C16  C10  single    1.547  0.020  1.547
 1I8  C22  N04  single    1.356  0.020  1.356
 1I8  C22  C23  single    1.538  0.020  1.538
 1I8  N04  C17  single    1.455  0.020  1.455
 1I8  C24  N05  aromatic  1.336  0.020  1.336
 1I8  C24  N08  aromatic  1.314  0.020  1.314
 1I8  N05  N06  aromatic  1.337  0.020  1.337
 1I8  N08  C26  aromatic  1.349  0.020  1.349
 1I8  C23  C25  single    1.534  0.020  1.534
 1I8  C17  C12  single    1.525  0.020  1.525
 1I8  N06  C26  aromatic  1.312  0.020  1.312
 1I8  C13  C10  single    1.544  0.020  1.544
 1I8  C10  C12  single    1.541  0.020  1.541
 1I8  C10  C11  single    1.558  0.020  1.558
 1I8  C25  C27  single    1.506  0.020  1.506
 1I8  C15  C11  single    1.534  0.020  1.534
 1I8  C15  C20  single    1.526  0.020  1.526
 1I8  C11  C14  single    1.537  0.020  1.537
 1I8  C27  C32  aromatic  1.391  0.020  1.391
 1I8  C27  C31  aromatic  1.394  0.020  1.394
 1I8  C32  C37  aromatic  1.388  0.020  1.388
 1I8  C20  C21  single    1.522  0.020  1.522
 1I8  C14  C19  single    1.527  0.020  1.527
 1I8  C31  C36  aromatic  1.386  0.020  1.386
 1I8  C37  C40  aromatic  1.385  0.020  1.385
 1I8  C21  C19  single    1.522  0.020  1.522
 1I8  C36  C40  aromatic  1.386  0.020  1.386
 1I8  C40  CL1  single    1.736  0.020  1.736
 1I8  C13  H1   single    0.970  0.020  1.090
 1I8  C13  H2   single    0.970  0.020  1.090
 1I8  C15  H3   single    0.970  0.020  1.090
 1I8  C15  H4   single    0.970  0.020  1.090
 1I8  C17  H5   single    0.970  0.020  1.090
 1I8  C17  H6   single    0.970  0.020  1.090
 1I8  C20  H7   single    0.970  0.020  1.090
 1I8  C20  H8   single    0.970  0.020  1.090
 1I8  C21  H9   single    0.970  0.020  1.090
 1I8  C21  H10  single    0.970  0.020  1.090
 1I8  C24  H11  single    0.930  0.020  1.080
 1I8  C26  H12  single    0.930  0.020  1.080
 1I8  C11  H13  single    0.970  0.020  1.090
 1I8  C12  H14  single    0.970  0.020  1.090
 1I8  C12  H15  single    0.970  0.020  1.090
 1I8  C14  H16  single    0.970  0.020  1.090
 1I8  C14  H17  single    0.970  0.020  1.090
 1I8  C16  H18  single    0.970  0.020  1.090
 1I8  C16  H19  single    0.970  0.020  1.090
 1I8  C18  H20  single    0.970  0.020  1.090
 1I8  C18  H21  single    0.970  0.020  1.090
 1I8  C19  H22  single    0.970  0.020  1.090
 1I8  C19  H23  single    0.970  0.020  1.090
 1I8  C23  H24  single    0.970  0.020  1.090
 1I8  C25  H25  single    0.970  0.020  1.090
 1I8  C25  H26  single    0.970  0.020  1.090
 1I8  C29  H27  single    0.970  0.020  1.090
 1I8  C30  H28  single    0.970  0.020  1.090
 1I8  C30  H29  single    0.970  0.020  1.090
 1I8  C31  H30  single    0.930  0.020  1.080
 1I8  C32  H31  single    0.930  0.020  1.080
 1I8  C34  H32  single    0.970  0.020  1.090
 1I8  C34  H33  single    0.970  0.020  1.090
 1I8  C36  H34  single    0.930  0.020  1.080
 1I8  C37  H35  single    0.930  0.020  1.080
 1I8  C38  H36  single    0.930  0.020  1.080
 1I8  C39  H37  single    0.930  0.020  1.080
 1I8  C41  H38  single    0.930  0.020  1.080
 1I8  C42  H39  single    0.930  0.020  1.080
 1I8  N07  H40  single    0.860  0.020  1.020
 1I8  N09  H41  single    0.890  0.020  1.040

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
 1I8  C16  C10  C12  109.04  3.000
 1I8  C12  C10  C11  109.67  3.000
 1I8  C16  C10  C11  111.04  3.000
 1I8  C11  C10  C13  111.03  3.000
 1I8  C12  C10  C13  110.02  3.000
 1I8  C16  C10  C13  105.97  3.000
 1I8  H2   C13  H1   106.33  3.000
 1I8  H2   C13  C18  107.31  3.000
 1I8  H1   C13  C18  109.07  3.000
 1I8  H2   C13  C10  109.58  3.000
 1I8  H1   C13  C10  110.19  3.000
 1I8  C18  C13  C10  114.04  3.000
 1I8  H4   C15  H3   106.39  3.000
 1I8  H4   C15  C11  109.65  3.000
 1I8  H3   C15  C11  111.41  3.000
 1I8  H4   C15  C20  109.13  3.000
 1I8  H3   C15  C20  108.42  3.000
 1I8  C11  C15  C20  111.68  3.000
 1I8  H6   C17  H5   105.28  3.000
 1I8  H6   C17  N04  107.65  3.000
 1I8  H5   C17  N04  111.57  3.000
 1I8  H6   C17  C12  112.16  3.000
 1I8  H5   C17  C12  110.51  3.000
 1I8  N04  C17  C12  109.59  3.000
 1I8  H8   C20  H7   106.44  3.000
 1I8  H8   C20  C21  110.41  3.000
 1I8  H7   C20  C21  109.45  3.000
 1I8  H8   C20  C15  109.71  3.000
 1I8  H7   C20  C15  109.02  3.000
 1I8  C21  C20  C15  111.65  3.000
 1I8  H10  C21  H9   106.55  3.000
 1I8  H10  C21  C19  109.33  3.000
 1I8  H9   C21  C19  110.53  3.000
 1I8  H10  C21  C20  109.23  3.000
 1I8  H9   C21  C20  110.54  3.000
 1I8  C19  C21  C20  110.57  3.000
 1I8  H11  C24  N08  126.80  3.000
 1I8  H11  C24  N05  122.85  3.000
 1I8  N08  C24  N05  110.35  3.000
 1I8  H12  C26  N08  123.57  3.000
 1I8  H12  C26  N06  121.94  3.000
 1I8  N08  C26  N06  114.49  3.000
 1I8  O03  C28  N07  124.31  3.000
 1I8  O03  C28  C29  121.09  3.000
 1I8  N07  C28  C29  114.59  3.000
 1I8  H13  C11  C14  106.31  3.000
 1I8  H13  C11  C15  107.20  3.000
 1I8  C14  C11  C15  108.14  3.000
 1I8  H13  C11  C10  106.51  3.000
 1I8  C14  C11  C10  114.33  3.000
 1I8  C15  C11  C10  113.85  3.000
 1I8  H15  C12  H14  105.32  3.000
 1I8  H15  C12  C17  110.07  3.000
 1I8  H14  C12  C17  106.88  3.000
 1I8  H15  C12  C10  110.35  3.000
 1I8  H14  C12  C10  109.84  3.000
 1I8  C17  C12  C10  113.98  3.000
 1I8  H17  C14  H16  106.27  3.000
 1I8  H17  C14  C19  108.40  3.000
 1I8  H16  C14  C19  108.52  3.000
 1I8  H17  C14  C11  111.58  3.000
 1I8  H16  C14  C11  110.16  3.000
 1I8  C19  C14  C11  111.71  3.000
 1I8  H19  C16  H18  105.97  3.000
 1I8  H19  C16  N05  105.82  3.000
 1I8  H18  C16  N05  107.56  3.000
 1I8  H19  C16  C10  110.32  3.000
 1I8  H18  C16  C10  110.82  3.000
 1I8  N05  C16  C10  115.80  3.000
 1I8  H21  C18  H20  106.68  3.000
 1I8  H21  C18  N04  110.07  3.000
 1I8  H20  C18  N04  107.92  3.000
 1I8  H21  C18  C13  110.17  3.000
 1I8  H20  C18  C13  111.92  3.000
 1I8  N04  C18  C13  110.00  3.000
 1I8  H23  C19  H22  106.44  3.000
 1I8  H23  C19  C14  109.31  3.000
 1I8  H22  C19  C14  109.43  3.000
 1I8  H23  C19  C21  109.40  3.000
 1I8  H22  C19  C21  110.45  3.000
 1I8  C14  C19  C21  111.66  3.000
 1I8  H24  C23  N07  105.00  3.000
 1I8  H24  C23  C25  106.42  3.000
 1I8  N07  C23  C25  113.70  3.000
 1I8  H24  C23  C22  107.65  3.000
 1I8  C25  C23  C22  111.55  3.000
 1I8  N07  C23  C22  111.96  3.000
 1I8  H26  C25  H25  107.28  3.000
 1I8  H26  C25  C27  109.14  3.000
 1I8  H25  C25  C27  111.13  3.000
 1I8  H26  C25  C23  106.98  3.000
 1I8  H25  C25  C23  110.86  3.000
 1I8  C27  C25  C23  111.28  3.000
 1I8  C32  C27  C31  118.04  3.000
 1I8  C31  C27  C25  119.71  3.000
 1I8  C32  C27  C25  122.24  3.000
 1I8  H27  C29  N09  107.98  3.000
 1I8  H27  C29  C30  107.78  3.000
 1I8  N09  C29  C30  114.02  3.000
 1I8  H27  C29  C28  105.99  3.000
 1I8  N09  C29  C28  112.16  3.000
 1I8  C30  C29  C28  108.52  3.000
 1I8  H29  C30  H28  106.36  3.000
 1I8  H29  C30  C33  111.31  3.000
 1I8  H28  C30  C33  108.26  3.000
 1I8  H29  C30  C29  109.99  3.000
 1I8  H28  C30  C29  109.11  3.000
 1I8  C33  C30  C29  111.63  3.000
 1I8  H30  C31  C36  118.50  3.000
 1I8  H30  C31  C27  119.92  3.000
 1I8  C36  C31  C27  121.58  3.000
 1I8  H31  C32  C37  118.93  3.000
 1I8  H31  C32  C27  119.75  3.000
 1I8  C37  C32  C27  121.32  3.000
 1I8  C38  C33  C35  119.63  3.000
 1I8  C35  C33  C30  116.64  3.000
 1I8  C38  C33  C30  123.70  3.000
 1I8  H33  C34  H32  106.49  3.000
 1I8  H33  C34  N09  108.66  3.000
 1I8  H32  C34  N09  108.78  3.000
 1I8  H33  C34  C35  110.72  3.000
 1I8  H32  C34  C35  111.28  3.000
 1I8  N09  C34  C35  110.79  3.000
 1I8  C39  C35  C34  124.28  3.000
 1I8  C34  C35  C33  115.56  3.000
 1I8  C39  C35  C33  120.08  3.000
 1I8  H34  C36  C40  120.70  3.000
 1I8  H34  C36  C31  120.35  3.000
 1I8  C40  C36  C31  118.94  3.000
 1I8  H35  C37  C40  120.58  3.000
 1I8  H35  C37  C32  120.23  3.000
 1I8  C40  C37  C32  119.19  3.000
 1I8  H36  C38  C41  120.00  3.000
 1I8  H36  C38  C33  119.78  3.000
 1I8  C41  C38  C33  120.22  3.000
 1I8  H37  C39  C42  120.08  3.000
 1I8  H37  C39  C35  119.80  3.000
 1I8  C42  C39  C35  120.11  3.000
 1I8  CL1  C40  C37  119.67  3.000
 1I8  CL1  C40  C36  119.42  3.000
 1I8  C37  C40  C36  120.91  3.000
 1I8  H38  C41  C42  120.08  3.000
 1I8  H38  C41  C38  119.86  3.000
 1I8  C42  C41  C38  120.05  3.000
 1I8  H39  C42  C41  120.11  3.000
 1I8  H39  C42  C39  119.99  3.000
 1I8  C41  C42  C39  119.90  3.000
 1I8  C18  N04  C22  118.47  3.000
 1I8  C22  N04  C17  123.69  3.000
 1I8  C18  N04  C17  110.84  3.000
 1I8  N06  N05  C16  122.56  3.000
 1I8  N06  N05  C24  109.40  3.000
 1I8  C16  N05  C24  128.03  3.000
 1I8  N05  N06  C26  103.13  3.000
 1I8  H40  N07  C23  119.34  3.000
 1I8  H40  N07  C28  115.17  3.000
 1I8  C23  N07  C28  125.41  3.000
 1I8  C26  N08  C24  102.63  3.000
 1I8  H41  N09  C34  108.83  3.000
 1I8  H41  N09  C29  109.66  3.000
 1I8  C34  N09  C29  114.61  3.000
 1I8  O02  C22  N04  122.26  3.000
 1I8  N04  C22  C23  116.92  3.000
 1I8  O02  C22  C23  120.82  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
 1I8  CONST_01  C26  N06  N05  C24     0.00   0.0  0
 1I8  CONST_02  N06  C26  N08  C24     0.00   0.0  0
 1I8  CONST_03  N05  C24  N08  C26     0.00   0.0  0
 1I8  CONST_04  C40  C37  C32  C27     0.00   0.0  0
 1I8  CONST_05  C40  C36  C31  C27     0.00   0.0  0
 1I8  CONST_06  C37  C32  C27  C31     0.00   0.0  0
 1I8  CONST_07  C37  C40  C36  C31     0.00   0.0  0
 1I8  CONST_08  C36  C31  C27  C32     0.00   0.0  0
 1I8  CONST_09  C36  C40  C37  C32     0.00   0.0  0
 1I8  CONST_10  C42  C41  C38  C33     0.00   0.0  0
 1I8  CONST_11  C42  C39  C35  C33     0.00   0.0  0
 1I8  CONST_12  C41  C42  C39  C35     0.00   0.0  0
 1I8  CONST_13  C41  C38  C33  C35     0.00   0.0  0
 1I8  CONST_14  C39  C42  C41  C38     0.00   0.0  0
 1I8  CONST_15  C39  C35  C33  C38     0.00   0.0  0
 1I8  CONST_16  N08  C26  N06  N05     0.00   0.0  0
 1I8  CONST_17  N08  C24  N05  N06     0.00   0.0  0
 1I8  CONST_18  C16  N05  N06  C26   180.00   0.0  0
 1I8  CONST_19  N08  C24  N05  C16   180.00   0.0  0
 1I8  CONST_20  C37  C32  C27  C25   180.00   0.0  0
 1I8  CONST_21  C36  C31  C27  C25   180.00   0.0  0
 1I8  CONST_22  CL1  C40  C36  C31   180.00   0.0  0
 1I8  CONST_23  CL1  C40  C37  C32   180.00   0.0  0
 1I8  CONST_24  H12  C26  N08  C24   180.00   0.0  0
 1I8  CONST_25  H11  C24  N08  C26   180.00   0.0  0
 1I8  CONST_26  H35  C37  C32  C27   180.00   0.0  0
 1I8  CONST_27  H34  C36  C31  C27   180.00   0.0  0
 1I8  CONST_28  H36  C38  C33  C30     0.00   0.0  0
 1I8  CONST_29  H31  C32  C27  C31   180.00   0.0  0
 1I8  CONST_30  H30  C31  C27  C32   180.00   0.0  0
 1I8  CONST_31  H38  C41  C38  C33   180.00   0.0  0
 1I8  CONST_32  H37  C39  C35  C33   180.00   0.0  0
 1I8  CONST_33  H37  C39  C35  C34     0.00   0.0  0
 1I8  CONST_34  H39  C42  C39  C35   180.00   0.0  0
 1I8  CONST_35  H36  C38  C33  C35   180.00   0.0  0
 1I8  CONST_36  H35  C37  C40  C36   180.00   0.0  0
 1I8  CONST_37  H34  C36  C40  C37   180.00   0.0  0
 1I8  CONST_38  H39  C42  C41  C38   180.00   0.0  0
 1I8  CONST_39  H38  C41  C42  C39   180.00   0.0  0
 1I8  CONST_40  H31  C32  C37  C40   180.00   0.0  0
 1I8  CONST_41  H30  C31  C36  C40   180.00   0.0  0
 1I8  CONST_42  H37  C39  C42  C41   180.00   0.0  0
 1I8  CONST_43  H36  C38  C41  C42   180.00   0.0  0
 1I8  CONST_44  H12  C26  N06  N05   180.00   0.0  0
 1I8  CONST_45  H11  C24  N05  N06   180.00   0.0  0
 1I8  CONST_48  O02  C22  N04  C18     0.00   0.0  0
 1I8  CONST_49  C23  C22  N04  C18   180.00   0.0  0
 1I8  CONST_50  C29  C28  N07  C23   180.00   0.0  0
 1I8  CONST_51  H40  N07  C28  C29     0.00   0.0  0
 1I8  CONST_52  O03  C28  N07  C23     0.00   0.0  0
 1I8  CONST_53  H40  N07  C28  O03   180.00   0.0  0
 1I8  Var_01    N04  C18  C13  C10    53.51  30.0  1
 1I8  Var_02    N04  C17  C12  C10   -54.82  30.0  1
 1I8  Var_03    C17  N04  C18  C13   -63.54  30.0  1
 1I8  Var_04    C19  C21  C20  C15    54.43  30.0  1
 1I8  Var_05    C14  C19  C21  C20   -54.29  30.0  1
 1I8  Var_06    C11  C15  C20  C21   -57.34  30.0  1
 1I8  Var_07    C11  C14  C19  C21    57.02  30.0  1
 1I8  Var_08    C18  N04  C17  C12    64.10  30.0  1
 1I8  Var_09    C38  C33  C30  C29   136.09  30.0  1
 1I8  Var_10    C35  C33  C30  C29   -45.64  30.0  1
 1I8  Var_11    C35  C34  N09  C29   -55.73  30.0  1
 1I8  Var_12    N09  C34  C35  C33    45.90  30.0  1
 1I8  Var_13    N09  C34  C35  C39  -130.84  30.0  1
 1I8  Var_14    C24  N05  C16  C10    98.71  30.0  2
 1I8  Var_15    N06  N05  C16  C10   -82.18  30.0  2
 1I8  Var_16    C22  N04  C18  C13    88.29  30.0  1
 1I8  Var_17    C12  C17  N04  C22   -85.98  30.0  1
 1I8  Var_18    H20  C18  C13  C10   -66.45  30.0  1
 1I8  Var_19    H21  C18  C13  C10   175.03  30.0  1
 1I8  Var_20    H5   C17  C12  C10  -178.18  30.0  1
 1I8  Var_21    H6   C17  C12  C10    64.67  30.0  1
 1I8  Var_22    H9   C21  C20  C15   177.15  30.0  1
 1I8  Var_23    H10  C21  C20  C15   -65.92  30.0  1
 1I8  Var_24    H20  C18  N04  C17    58.82  30.0  1
 1I8  Var_25    H21  C18  N04  C17   174.88  30.0  1
 1I8  Var_26    H22  C19  C21  C20  -176.30  30.0  1
 1I8  Var_27    H23  C19  C21  C20    66.85  30.0  1
 1I8  Var_28    H3   C15  C20  C21   179.54  30.0  1
 1I8  Var_29    H4   C15  C20  C21    64.05  30.0  1
 1I8  Var_30    H16  C14  C19  C21   -64.63  30.0  1
 1I8  Var_31    H17  C14  C19  C21  -179.64  30.0  1
 1I8  Var_32    H7   C20  C15  C11    63.71  30.0  1
 1I8  Var_33    H8   C20  C15  C11   179.92  30.0  1
 1I8  Var_34    H22  C19  C14  C11   179.62  30.0  1
 1I8  Var_35    H23  C19  C14  C11   -64.18  30.0  1
 1I8  Var_36    H9   C21  C19  C14  -177.02  30.0  1
 1I8  Var_37    H10  C21  C19  C14    66.00  30.0  1
 1I8  Var_38    H5   C17  N04  C18  -173.16  30.0  1
 1I8  Var_39    H6   C17  N04  C18   -58.13  30.0  1
 1I8  Var_40    H7   C20  C21  C19   -66.37  30.0  1
 1I8  Var_41    H8   C20  C21  C19   176.77  30.0  1
 1I8  Var_42    H32  C34  N09  C29  -178.34  30.0  1
 1I8  Var_43    H33  C34  N09  C29    66.11  30.0  1
 1I8  Var_44    H32  C34  C35  C33   167.05  30.0  1
 1I8  Var_45    H33  C34  C35  C33   -74.73  30.0  1
 1I8  Var_46    H28  C30  C33  C35    74.47  30.0  1
 1I8  Var_47    H29  C30  C33  C35  -168.97  30.0  1
 1I8  Var_48    H41  N09  C34  C35    67.44  30.0  1
 1I8  Var_49    H28  C30  C33  C38  -103.80  30.0  1
 1I8  Var_50    H29  C30  C33  C38    12.76  30.0  1
 1I8  Var_51    H32  C34  C35  C39    -9.69  30.0  1
 1I8  Var_52    H33  C34  C35  C39   108.54  30.0  1
 1I8  Var_53    H1   C13  C18  N04   177.15  30.0  1
 1I8  Var_54    H2   C13  C18  N04   -68.05  30.0  1
 1I8  Var_55    H14  C12  C17  N04    66.71  30.0  1
 1I8  Var_56    H15  C12  C17  N04  -179.42  30.0  1
 1I8  Var_57    C32  C27  C25  C23   110.29  30.0  2
 1I8  Var_58    C31  C27  C25  C23   -68.30  30.0  2
 1I8  Var_59    H20  C18  N04  C22  -149.35  30.0  1
 1I8  Var_60    H21  C18  N04  C22   -33.29  30.0  1
 1I8  Var_61    H5   C17  N04  C22    36.76  30.0  1
 1I8  Var_62    H6   C17  N04  C22   151.79  30.0  1
 1I8  Var_63    H18  C16  N05  C24  -136.75  30.0  1
 1I8  Var_64    H19  C16  N05  C24   -23.83  30.0  1
 1I8  Var_65    H25  C25  C27  C31   167.63  30.0  2
 1I8  Var_66    H26  C25  C27  C31    49.53  30.0  2
 1I8  Var_67    H25  C25  C27  C32   -13.77  30.0  2
 1I8  Var_68    H26  C25  C27  C32  -131.88  30.0  2
 1I8  Var_69    H18  C16  N05  N06    42.36  30.0  1
 1I8  Var_70    H19  C16  N05  N06   155.29  30.0  1

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
 1I8  chir_01  C10  C13  C12  C11  positiv
 1I8  chir_02  C11  C14  C15  C10  positiv
 1I8  chir_03  C23  N07  C25  C22  positiv
 1I8  chir_04  C29  N09  C28  C30  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
 1I8  plan-1  C24  0.020
 1I8  plan-1  C26  0.020
 1I8  plan-1  C16  0.020
 1I8  plan-1  N05  0.020
 1I8  plan-1  N06  0.020
 1I8  plan-1  N08  0.020
 1I8  plan-1  H11  0.020
 1I8  plan-1  H12  0.020
 1I8  plan-2  C30  0.020
 1I8  plan-2  C33  0.020
 1I8  plan-2  C34  0.020
 1I8  plan-2  C35  0.020
 1I8  plan-2  C38  0.020
 1I8  plan-2  C39  0.020
 1I8  plan-2  C41  0.020
 1I8  plan-2  C42  0.020
 1I8  plan-2  H36  0.020
 1I8  plan-2  H37  0.020
 1I8  plan-2  H38  0.020
 1I8  plan-2  H39  0.020
 1I8  plan-3  C25  0.020
 1I8  plan-3  C27  0.020
 1I8  plan-3  C31  0.020
 1I8  plan-3  C32  0.020
 1I8  plan-3  C36  0.020
 1I8  plan-3  C37  0.020
 1I8  plan-3  C40  0.020
 1I8  plan-3  CL1  0.020
 1I8  plan-3  H30  0.020
 1I8  plan-3  H31  0.020
 1I8  plan-3  H34  0.020
 1I8  plan-3  H35  0.020
 1I8  plan-4  C17  0.020
 1I8  plan-4  C18  0.020
 1I8  plan-4  C23  0.020
 1I8  plan-4  N04  0.020
 1I8  plan-4  O02  0.020
 1I8  plan-4  C22  0.020
 1I8  plan-5  C28  0.020
 1I8  plan-5  C23  0.020
 1I8  plan-5  C29  0.020
 1I8  plan-5  N07  0.020
 1I8  plan-5  O03  0.020
 1I8  plan-5  H40  0.020

