# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Jul 31 03:17:40 2022
#   Inital geometry file: a 171 line input string
#   Ligand name: 1-[3-(aminomethyl)phenyl]-N-(5-{(R)-(3-cyanophenyl)[(cyclopropylmethyl)amino]methyl}-2-fluorophenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCc1cccc(c1)n2nc(cc2C(=O)Nc3cc(ccc3F)[C@H](NCC4CC4)c5cccc(c5)C#N)C(F)(F)F
#
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
 0RI  0RI  "Orladeyo"  ligand  67  41  .  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_0RI
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
 0RI  N3   N  NR5   0  -0.439  -11.8226  -1.9462   -9.8385
 0RI  C4   C  CR16  0  -0.243  -11.7666   1.5411  -11.0140
 0RI  C6   C  CR16  0  -0.285  -12.1930   0.3826  -10.3824
 0RI  C1   C  CR16  0  -0.294  -10.5840   1.5505  -11.7398
 0RI  O9   O  O     0  -0.429  -12.3334  -2.6225  -12.6203
 0RI  N8   N  NH2   0  -0.793   -7.5546  -0.5385  -12.1899
 0RI  N    N  NS    0  -0.255   -9.5360   1.0652  -16.4216
 0RI  C39  C  CR6   0   0.034   -9.5228  -1.3482  -17.3332
 0RI  C38  C  CR16  0  -0.320  -10.5947  -2.1914  -17.0403
 0RI  C34  C  CR16  0  -0.256   -8.4503  -1.7972  -18.1010
 0RI  C35  C  CR16  0  -0.226   -8.4637  -3.1009  -18.5687
 0RI  C36  C  CR16  0  -0.270   -9.5230  -3.9448  -18.2668
 0RI  C37  C  CR6   0   0.164  -10.5965  -3.4992  -17.4997
 0RI  C24  C  CH1   0  -0.212  -11.7269  -4.4331  -17.1063
 0RI  N25  N  NH1   0  -0.598  -12.0347  -5.3595  -18.1743
 0RI  C26  C  CH2   0  -0.315  -12.6255  -4.7606  -19.3619
 0RI  C32  C  CH1   0  -0.261  -13.9432  -4.0501  -19.1594
 0RI  C31  C  CH2   0  -0.486  -15.1902  -4.8646  -18.9953
 0RI  C33  C  CH2   0  -0.485  -14.9652  -4.0809  -20.2537
 0RI  C27  C  CR6   0   0.144  -11.3140  -5.1744  -15.8473
 0RI  C29  C  CR16  0  -0.373  -11.5751  -4.5756  -14.6185
 0RI  C23  C  CR16  0  -0.320  -10.6465  -6.3902  -15.8973
 0RI  C22  C  CR16  0  -0.384  -10.2445  -7.0075  -14.7196
 0RI  C30  C  CR6   0   0.463  -10.5051  -6.3946  -13.5176
 0RI  F11  F  F     0  -0.313  -10.1159  -6.9858  -12.3733
 0RI  C16  C  CR6   0   0.246  -11.1659  -5.1696  -13.4272
 0RI  N13  N  NH1   0  -0.747  -11.3603  -4.6352  -12.1518
 0RI  C17  C  C     0   0.503  -11.9038  -3.4385  -11.8300
 0RI  C21  C  CR5   0   0.326  -11.9565  -3.1888  -10.3673
 0RI  C20  C  CR15  0  -0.530  -12.2952  -4.0250   -9.3287
 0RI  C18  C  CR5   0   0.003  -12.3463  -3.1740   -8.2189
 0RI  C19  C  CT    0   1.077  -12.6475  -3.5260   -6.8057
 0RI  F5   F  F     0  -0.312  -11.5408  -3.8473   -6.1219
 0RI  F7   F  F     0  -0.307  -13.2280  -2.5139   -6.1587
 0RI  F2   F  F     0  -0.305  -13.4646  -4.5802   -6.7404
 0RI  N15  N  N     0  -0.261  -12.0503  -1.9308   -8.5393
 0RI  C10  C  CR6   0   0.351  -11.4080  -0.7534  -10.4913
 0RI  C12  C  CR16  0  -0.317  -10.2181  -0.7518  -11.2010
 0RI  C14  C  CR6   0   0.083   -9.7988   0.4050  -11.8471
 0RI  C28  C  CH2   0  -0.338   -8.5317   0.4216  -12.6660
 0RI  H4   H  HCR6  0   0.264  -12.3623   2.4412  -10.9404
 0RI  H6   H  HCR6  0   0.273  -13.1176   0.3615   -9.8210
 0RI  H1   H  HCR6  0   0.255  -10.2629   2.4646  -12.2255
 0RI  H83  H  HNH2  0   0.357   -6.8011  -0.6127  -12.8602
 0RI  H81  H  HNH2  0   0.346   -7.1361  -0.2053  -11.3304
 0RI  H38  H  HCR6  0   0.274  -11.4238  -1.8206  -16.4494
 0RI  H34  H  HCR6  0   0.279   -7.6255  -1.1352  -18.3280
 0RI  H35  H  HCR6  0   0.271   -7.6406  -3.4619  -19.1705
 0RI  H36  H  HCR6  0   0.267   -9.5229  -4.9615  -18.6379
 0RI  H24  H  HCH1  0   0.258  -12.5854  -3.8010  -16.8333
 0RI  H84  H  HNH1  0   0.356  -12.6646  -6.0692  -17.8181
 0RI  H6M  H  HCH2  0   0.236  -12.7643  -5.5633  -20.0915
 0RI  H26  H  HCH2  0   0.236  -11.9016  -4.0717  -19.8057
 0RI  H32  H  HCH1  0   0.253  -13.8992  -3.1282  -18.5877
 0RI  H31  H  HCH2  0   0.247  -15.9472  -4.5188  -18.3034
 0RI  H6N  H  HCH2  0   0.241  -15.0981  -5.9434  -19.0491
 0RI  H6O  H  HCH2  0   0.247  -15.5651  -3.1958  -20.4213
 0RI  H33  H  HCH2  0   0.241  -14.7237  -4.6297  -21.1565
 0RI  H29  H  HCR6  0   0.291  -12.0987  -3.6333  -14.5967
 0RI  H23  H  HCR6  0   0.264  -10.4392  -6.8653  -16.8462
 0RI  H22  H  HCR6  0   0.283   -9.7292  -7.9591  -14.7353
 0RI  H13  H  HNH1  0   0.431  -10.9890  -5.1797  -11.3866
 0RI  H20  H  HCR5  0   0.307  -12.5137  -5.0796   -9.3784
 0RI  H12  H  HCR6  0   0.273   -9.6046  -1.6428  -11.2440
 0RI  H28  H  HCH2  0   0.251   -8.7904   0.1538  -13.6947
 0RI  H6L  H  HCH2  0   0.220   -8.1615   1.4541  -12.7124
 0RI  C    C  CSP   0   0.058   -9.5296  -0.0111  -16.8335

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
 0RI  N    C    triple    1.152  0.020  1.152
 0RI  C    C39  single    1.427  0.020  1.427
 0RI  C34  C39  aromatic  1.393  0.020  1.393
 0RI  C34  C35  aromatic  1.385  0.020  1.385
 0RI  C39  C38  aromatic  1.395  0.020  1.395
 0RI  C35  C36  aromatic  1.388  0.020  1.388
 0RI  C38  C37  aromatic  1.386  0.020  1.386
 0RI  C36  C37  aromatic  1.393  0.020  1.393
 0RI  C33  C32  single    1.498  0.020  1.498
 0RI  C33  C31  single    1.499  0.020  1.499
 0RI  C37  C24  single    1.518  0.020  1.518
 0RI  C32  C26  single    1.511  0.020  1.511
 0RI  C32  C31  single    1.498  0.020  1.498
 0RI  C26  N25  single    1.455  0.020  1.455
 0RI  C24  N25  single    1.447  0.020  1.447
 0RI  C24  C27  single    1.518  0.020  1.518
 0RI  C23  C27  aromatic  1.388  0.020  1.388
 0RI  C23  C22  aromatic  1.389  0.020  1.389
 0RI  C27  C29  aromatic  1.392  0.020  1.392
 0RI  C22  C30  aromatic  1.374  0.020  1.374
 0RI  C29  C16  aromatic  1.393  0.020  1.393
 0RI  C30  C16  aromatic  1.395  0.020  1.395
 0RI  C30  F11  single    1.345  0.020  1.345
 0RI  C16  N13  single    1.396  0.020  1.396
 0RI  O9   C17  double    1.214  0.020  1.214
 0RI  N13  C17  single    1.353  0.020  1.353
 0RI  C17  C21  single    1.485  0.020  1.485
 0RI  C4   C1   aromatic  1.388  0.020  1.388
 0RI  C4   C6   aromatic  1.387  0.020  1.387
 0RI  C1   C14  aromatic  1.393  0.020  1.393
 0RI  C21  N3   aromatic  1.357  0.020  1.357
 0RI  C21  C20  aromatic  1.376  0.020  1.376
 0RI  C6   C10  aromatic  1.385  0.020  1.385
 0RI  C14  C28  single    1.509  0.020  1.509
 0RI  C14  C12  aromatic  1.390  0.020  1.390
 0RI  C28  N8   single    1.450  0.020  1.450
 0RI  C10  C12  aromatic  1.385  0.020  1.385
 0RI  C10  N3   single    1.422  0.020  1.422
 0RI  N3   N15  aromatic  1.319  0.020  1.319
 0RI  C20  C18  aromatic  1.400  0.020  1.400
 0RI  N15  C18  aromatic  1.318  0.020  1.318
 0RI  C18  C19  single    1.487  0.020  1.487
 0RI  F2   C19  single    1.335  0.020  1.335
 0RI  C19  F5   single    1.340  0.020  1.340
 0RI  C19  F7   single    1.334  0.020  1.334
 0RI  C4   H4   single    0.930  0.020  1.080
 0RI  C6   H6   single    0.930  0.020  1.080
 0RI  C1   H1   single    0.930  0.020  1.080
 0RI  N8   H83  single    0.890  0.020  1.040
 0RI  N8   H81  single    0.890  0.020  1.040
 0RI  C38  H38  single    0.930  0.020  1.080
 0RI  C34  H34  single    0.930  0.020  1.080
 0RI  C35  H35  single    0.930  0.020  1.080
 0RI  C36  H36  single    0.930  0.020  1.080
 0RI  C24  H24  single    0.970  0.020  1.090
 0RI  N25  H84  single    0.890  0.020  1.040
 0RI  C26  H6M  single    0.970  0.020  1.090
 0RI  C26  H26  single    0.970  0.020  1.090
 0RI  C32  H32  single    0.970  0.020  1.090
 0RI  C31  H31  single    0.970  0.020  1.090
 0RI  C31  H6N  single    0.970  0.020  1.090
 0RI  C33  H6O  single    0.970  0.020  1.090
 0RI  C33  H33  single    0.970  0.020  1.090
 0RI  C29  H29  single    0.930  0.020  1.080
 0RI  C23  H23  single    0.930  0.020  1.080
 0RI  C22  H22  single    0.930  0.020  1.080
 0RI  N13  H13  single    0.860  0.020  1.020
 0RI  C20  H20  single    0.930  0.020  1.080
 0RI  C12  H12  single    0.930  0.020  1.080
 0RI  C28  H28  single    0.970  0.020  1.090
 0RI  C28  H6L  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
 0RI  C10  N3   N15  119.53  3.000
 0RI  N15  N3   C21  112.18  3.000
 0RI  C10  N3   C21  128.18  3.000
 0RI  H4   C4   C1   119.95  3.000
 0RI  H4   C4   C6   119.66  3.000
 0RI  C1   C4   C6   120.39  3.000
 0RI  H6   C6   C10  120.61  3.000
 0RI  H6   C6   C4   121.02  3.000
 0RI  C10  C6   C4   118.37  3.000
 0RI  H1   C1   C14  119.48  3.000
 0RI  H1   C1   C4   119.51  3.000
 0RI  C14  C1   C4   121.01  3.000
 0RI  H81  N8   H83  106.19  3.000
 0RI  H81  N8   C28  109.84  3.000
 0RI  H83  N8   C28  109.45  3.000
 0RI  C34  C39  C38  120.82  3.000
 0RI  C38  C39  C    119.28  3.000
 0RI  C34  C39  C    119.89  3.000
 0RI  H38  C38  C37  120.17  3.000
 0RI  H38  C38  C39  119.71  3.000
 0RI  C37  C38  C39  120.12  3.000
 0RI  H34  C34  C35  120.84  3.000
 0RI  H34  C34  C39  120.36  3.000
 0RI  C35  C34  C39  118.81  3.000
 0RI  H35  C35  C36  119.94  3.000
 0RI  H35  C35  C34  119.64  3.000
 0RI  C36  C35  C34  120.42  3.000
 0RI  H36  C36  C37  119.31  3.000
 0RI  H36  C36  C35  119.78  3.000
 0RI  C37  C36  C35  120.91  3.000
 0RI  C24  C37  C36  121.32  3.000
 0RI  C24  C37  C38  119.70  3.000
 0RI  C36  C37  C38  118.91  3.000
 0RI  H24  C24  C27  106.67  3.000
 0RI  H24  C24  N25  112.63  3.000
 0RI  C27  C24  N25  110.93  3.000
 0RI  H24  C24  C37  106.97  3.000
 0RI  C27  C24  C37  108.23  3.000
 0RI  N25  C24  C37  111.16  3.000
 0RI  H84  N25  C26  108.82  3.000
 0RI  H84  N25  C24  108.73  3.000
 0RI  C26  N25  C24  115.16  3.000
 0RI  H26  C26  H6M  106.01  3.000
 0RI  H26  C26  C32  109.61  3.000
 0RI  H6M  C26  C32  108.90  3.000
 0RI  H26  C26  N25  108.77  3.000
 0RI  H6M  C26  N25  107.09  3.000
 0RI  C32  C26  N25  115.99  3.000
 0RI  H32  C32  C33  115.46  3.000
 0RI  H32  C32  C31  115.95  3.000
 0RI  C33  C32  C31   60.06  3.000
 0RI  H32  C32  C26  115.76  3.000
 0RI  C31  C32  C26  119.01  3.000
 0RI  C33  C32  C26  119.18  3.000
 0RI  H6N  C31  H31  114.15  3.000
 0RI  H6N  C31  C33  117.76  3.000
 0RI  H31  C31  C33  118.33  3.000
 0RI  H6N  C31  C32  117.69  3.000
 0RI  H31  C31  C32  118.58  3.000
 0RI  C33  C31  C32   59.94  3.000
 0RI  H33  C33  H6O  114.11  3.000
 0RI  H33  C33  C31  117.90  3.000
 0RI  H6O  C33  C31  118.31  3.000
 0RI  H33  C33  C32  117.84  3.000
 0RI  H6O  C33  C32  118.33  3.000
 0RI  C31  C33  C32   60.00  3.000
 0RI  C23  C27  C29  119.93  3.000
 0RI  C29  C27  C24  118.11  3.000
 0RI  C23  C27  C24  121.91  3.000
 0RI  H29  C29  C16  119.88  3.000
 0RI  H29  C29  C27  119.01  3.000
 0RI  C16  C29  C27  121.11  3.000
 0RI  H23  C23  C22  119.56  3.000
 0RI  H23  C23  C27  120.58  3.000
 0RI  C22  C23  C27  119.86  3.000
 0RI  H22  C22  C30  119.67  3.000
 0RI  H22  C22  C23  121.08  3.000
 0RI  C30  C22  C23  119.25  3.000
 0RI  C16  C30  F11  117.89  3.000
 0RI  F11  C30  C22  119.55  3.000
 0RI  C16  C30  C22  122.56  3.000
 0RI  N13  C16  C30  117.47  3.000
 0RI  N13  C16  C29  125.25  3.000
 0RI  C30  C16  C29  117.28  3.000
 0RI  H13  N13  C17  116.39  3.000
 0RI  H13  N13  C16  115.75  3.000
 0RI  C17  N13  C16  127.70  3.000
 0RI  C21  C17  N13  113.40  3.000
 0RI  C21  C17  O9   121.03  3.000
 0RI  N13  C17  O9   125.56  3.000
 0RI  C20  C21  C17  130.56  3.000
 0RI  C20  C21  N3   106.66  3.000
 0RI  C17  C21  N3   122.30  3.000
 0RI  H20  C20  C18  128.61  3.000
 0RI  H20  C20  C21  127.57  3.000
 0RI  C18  C20  C21  103.77  3.000
 0RI  N15  C18  C19  120.00  3.000
 0RI  C19  C18  C20  128.10  3.000
 0RI  N15  C18  C20  111.88  3.000
 0RI  F2   C19  F7   107.99  3.000
 0RI  F7   C19  F5   107.08  3.000
 0RI  F2   C19  F5   106.92  3.000
 0RI  F7   C19  C18  111.68  3.000
 0RI  F5   C19  C18  111.99  3.000
 0RI  F2   C19  C18  110.93  3.000
 0RI  C18  N15  N3   105.50  3.000
 0RI  C12  C10  C6   121.74  3.000
 0RI  C12  C10  N3   119.12  3.000
 0RI  C6   C10  N3   119.13  3.000
 0RI  H12  C12  C14  119.71  3.000
 0RI  H12  C12  C10  120.40  3.000
 0RI  C14  C12  C10  119.89  3.000
 0RI  C28  C14  C12  120.99  3.000
 0RI  C12  C14  C1   118.59  3.000
 0RI  C28  C14  C1   120.41  3.000
 0RI  H6L  C28  H28  105.68  3.000
 0RI  H6L  C28  C14  108.45  3.000
 0RI  H28  C28  C14  108.01  3.000
 0RI  H6L  C28  N8   114.16  3.000
 0RI  H28  C28  N8   107.81  3.000
 0RI  C14  C28  N8   112.35  3.000
 0RI  C39  C    N    180.00  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
 0RI  CONST_01  C18  C20  C21  N3      0.00   0.0  0
 0RI  CONST_02  C4   C6   C10  N3    180.00   0.0  0
 0RI  CONST_03  C14  C12  C10  N3    180.00   0.0  0
 0RI  CONST_04  C20  C18  N15  N3      0.00   0.0  0
 0RI  CONST_05  C12  C14  C1   C4      0.00   0.0  0
 0RI  CONST_06  C12  C10  C6   C4      0.00   0.0  0
 0RI  CONST_07  C14  C1   C4   C6      0.00   0.0  0
 0RI  CONST_08  C14  C12  C10  C6      0.00   0.0  0
 0RI  CONST_11  C10  C6   C4   C1      0.00   0.0  0
 0RI  CONST_12  C10  C12  C14  C1      0.00   0.0  0
 0RI  CONST_13  C36  C35  C34  C39     0.00   0.0  0
 0RI  CONST_14  C36  C37  C38  C39     0.00   0.0  0
 0RI  CONST_15  C35  C34  C39  C38     0.00   0.0  0
 0RI  CONST_16  C35  C36  C37  C38     0.00   0.0  0
 0RI  CONST_17  C37  C38  C39  C34     0.00   0.0  0
 0RI  CONST_18  C37  C36  C35  C34     0.00   0.0  0
 0RI  CONST_19  C30  C22  C23  C27     0.00   0.0  0
 0RI  CONST_20  C30  C16  C29  C27     0.00   0.0  0
 0RI  CONST_21  C22  C23  C27  C29     0.00   0.0  0
 0RI  CONST_22  C22  C30  C16  C29     0.00   0.0  0
 0RI  CONST_23  C16  C29  C27  C23     0.00   0.0  0
 0RI  CONST_24  C16  C30  C22  C23     0.00   0.0  0
 0RI  CONST_26  C18  N15  N3   C21     0.00   0.0  0
 0RI  CONST_27  N15  C18  C20  C21     0.00   0.0  0
 0RI  CONST_28  C10  N3   C21  C20   180.00   0.0  0
 0RI  CONST_29  N15  N3   C21  C20     0.00   0.0  0
 0RI  CONST_30  C10  N3   N15  C18   180.00   0.0  0
 0RI  CONST_32  C19  C18  N15  N3    180.00   0.0  0
 0RI  CONST_33  C28  C14  C1   C4    180.00   0.0  0
 0RI  CONST_34  C35  C34  C39  C     180.00   0.0  0
 0RI  CONST_35  C37  C38  C39  C     180.00   0.0  0
 0RI  CONST_36  C24  C37  C38  C39   180.00   0.0  0
 0RI  CONST_37  C24  C37  C36  C35   180.00   0.0  0
 0RI  CONST_38  C22  C23  C27  C24   180.00   0.0  0
 0RI  CONST_39  C16  C29  C27  C24   180.00   0.0  0
 0RI  CONST_40  N13  C16  C29  C27   180.00   0.0  0
 0RI  CONST_41  F11  C30  C16  C29   180.00   0.0  0
 0RI  CONST_42  F11  C30  C22  C23   180.00   0.0  0
 0RI  CONST_43  N13  C16  C30  C22   180.00   0.0  0
 0RI  CONST_44  C10  N3   C21  C17     0.00   0.0  0
 0RI  CONST_45  N15  N3   C21  C17   180.00   0.0  0
 0RI  CONST_46  C18  C20  C21  C17   180.00   0.0  0
 0RI  CONST_47  C19  C18  C20  C21   180.00   0.0  0
 0RI  CONST_48  C28  C14  C12  C10   180.00   0.0  0
 0RI  CONST_49  H20  C20  C21  N3    180.00   0.0  0
 0RI  CONST_50  H6   C6   C10  N3      0.00   0.0  0
 0RI  CONST_51  H12  C12  C10  N3      0.00   0.0  0
 0RI  CONST_52  H1   C1   C4   C6    180.00   0.0  0
 0RI  CONST_53  H12  C12  C10  C6    180.00   0.0  0
 0RI  CONST_54  H6   C6   C4   C1    180.00   0.0  0
 0RI  CONST_55  H12  C12  C14  C1    180.00   0.0  0
 0RI  CONST_56  H35  C35  C34  C39   180.00   0.0  0
 0RI  CONST_57  H34  C34  C39  C38   180.00   0.0  0
 0RI  CONST_58  H36  C36  C37  C38   180.00   0.0  0
 0RI  CONST_59  H38  C38  C39  C34   180.00   0.0  0
 0RI  CONST_60  H36  C36  C35  C34   180.00   0.0  0
 0RI  CONST_61  H34  C34  C35  C36   180.00   0.0  0
 0RI  CONST_62  H38  C38  C37  C36   180.00   0.0  0
 0RI  CONST_63  H35  C35  C36  C37   180.00   0.0  0
 0RI  CONST_64  H22  C22  C23  C27   180.00   0.0  0
 0RI  CONST_65  H23  C23  C27  C29   180.00   0.0  0
 0RI  CONST_66  H29  C29  C27  C23   180.00   0.0  0
 0RI  CONST_67  H23  C23  C22  C30   180.00   0.0  0
 0RI  CONST_68  H29  C29  C16  C30   180.00   0.0  0
 0RI  CONST_69  H22  C22  C30  C16   180.00   0.0  0
 0RI  CONST_70  H20  C20  C18  N15   180.00   0.0  0
 0RI  CONST_71  H4   C4   C6   C10   180.00   0.0  0
 0RI  CONST_72  H1   C1   C14  C12   180.00   0.0  0
 0RI  CONST_73  H6   C6   C10  C12   180.00   0.0  0
 0RI  CONST_74  H4   C4   C1   C14   180.00   0.0  0
 0RI  CONST_75  C21  C17  N13  C16   180.00   0.0  0
 0RI  CONST_76  C17  N13  C16  C29     0.00   0.0  0
 0RI  CONST_77  C17  N13  C16  C30   180.00   0.0  0
 0RI  CONST_78  H13  N13  C16  C29   180.00   0.0  0
 0RI  CONST_79  H13  N13  C16  C30     0.00   0.0  0
 0RI  CONST_80  C16  N13  C17  O9      0.00   0.0  0
 0RI  CONST_81  H13  N13  C17  C21     0.00   0.0  0
 0RI  CONST_82  H13  N13  C17  O9    180.00   0.0  0
 0RI  Var_01    C31  C33  C32  C26   108.62  30.0  1
 0RI  Var_02    H31  C31  C33  C32   108.42  30.0  1
 0RI  Var_03    H6N  C31  C33  C32  -107.59  30.0  1
 0RI  Var_04    H6O  C33  C31  C32  -108.15  30.0  1
 0RI  Var_05    H33  C33  C31  C32   107.73  30.0  1
 0RI  Var_06    H32  C32  C33  C31  -106.56  30.0  1
 0RI  Var_07    O9   C17  C21  N3    -33.75  30.0  2
 0RI  Var_08    N13  C17  C21  N3    146.99  30.0  2
 0RI  Var_09    N8   C28  C14  C1    152.33  30.0  2
 0RI  Var_10    C20  C21  C17  O9    137.17  30.0  2
 0RI  Var_11    C12  C14  C28  N8    -28.59  30.0  2
 0RI  Var_12    C33  C32  C26  N25  -146.07  30.0  1
 0RI  Var_13    C31  C32  C26  N25   -76.18  30.0  1
 0RI  Var_14    C20  C21  C17  N13   -42.09  30.0  2
 0RI  Var_15    F2   C19  C18  C20   -29.55  30.0  2
 0RI  Var_16    F5   C19  C18  C20    89.82  30.0  2
 0RI  Var_17    F7   C19  C18  C20  -150.08  30.0  2
 0RI  Var_18    N15  C18  C19  F5    -88.40  30.0  2
 0RI  Var_19    N15  C18  C19  F7     31.69  30.0  2
 0RI  Var_20    N15  C18  C19  F2    152.22  30.0  2
 0RI  Var_21    H28  C28  C14  C1    -88.88  30.0  2
 0RI  Var_22    H6L  C28  C14  C1     25.20  30.0  2
 0RI  Var_23    H6O  C33  C32  C26  -143.27  30.0  1
 0RI  Var_24    H33  C33  C32  C26     0.80  30.0  1
 0RI  Var_25    H31  C31  C32  C26   143.09  30.0  1
 0RI  Var_26    H6N  C31  C32  C26    -1.21  30.0  1
 0RI  Var_27    H6M  C26  C32  C31    44.64  30.0  3
 0RI  Var_28    H26  C26  C32  C31   160.20  30.0  3
 0RI  Var_29    H6M  C26  C32  C33   -25.24  30.0  3
 0RI  Var_30    H26  C26  C32  C33    90.32  30.0  3
 0RI  Var_31    H28  C28  C14  C12    90.20  30.0  2
 0RI  Var_32    H6L  C28  C14  C12  -155.72  30.0  2
 0RI  Var_33    C32  C26  N25  C24   -60.48  30.0  1
 0RI  Var_34    H32  C32  C26  N25    69.22  30.0  1
 0RI  Var_35    H84  N25  C26  C32    61.86  30.0  3
 0RI  Var_36    H83  N8   C28  C14   169.73  30.0  3
 0RI  Var_37    H81  N8   C28  C14   -74.05  30.0  3
 0RI  Var_38    H6M  C26  N25  C24   177.72  30.0  1
 0RI  Var_39    H26  C26  N25  C24    63.57  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
 0RI  chir_01  C24  C37  N25  C27  negativ
 0RI  chir_02  C32  C33  C26  C31  both

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
 0RI  plan-1  N3   0.020
 0RI  plan-1  C17  0.020
 0RI  plan-1  C21  0.020
 0RI  plan-1  C20  0.020
 0RI  plan-1  C18  0.020
 0RI  plan-1  C19  0.020
 0RI  plan-1  N15  0.020
 0RI  plan-1  C10  0.020
 0RI  plan-1  H20  0.020
 0RI  plan-2  N3   0.020
 0RI  plan-2  C4   0.020
 0RI  plan-2  C6   0.020
 0RI  plan-2  C1   0.020
 0RI  plan-2  C10  0.020
 0RI  plan-2  C12  0.020
 0RI  plan-2  C14  0.020
 0RI  plan-2  C28  0.020
 0RI  plan-2  H4   0.020
 0RI  plan-2  H6   0.020
 0RI  plan-2  H1   0.020
 0RI  plan-2  H12  0.020
 0RI  plan-3  N    0.020
 0RI  plan-3  C39  0.020
 0RI  plan-3  C38  0.020
 0RI  plan-3  C34  0.020
 0RI  plan-3  C35  0.020
 0RI  plan-3  C36  0.020
 0RI  plan-3  C37  0.020
 0RI  plan-3  C24  0.020
 0RI  plan-3  H38  0.020
 0RI  plan-3  H34  0.020
 0RI  plan-3  H35  0.020
 0RI  plan-3  H36  0.020
 0RI  plan-3  C    0.020
 0RI  plan-4  C24  0.020
 0RI  plan-4  C27  0.020
 0RI  plan-4  C29  0.020
 0RI  plan-4  C23  0.020
 0RI  plan-4  C22  0.020
 0RI  plan-4  C30  0.020
 0RI  plan-4  F11  0.020
 0RI  plan-4  C16  0.020
 0RI  plan-4  N13  0.020
 0RI  plan-4  H29  0.020
 0RI  plan-4  H23  0.020
 0RI  plan-4  H22  0.020
 0RI  plan-5  O9   0.020
 0RI  plan-5  C16  0.020
 0RI  plan-5  N13  0.020
 0RI  plan-5  C17  0.020
 0RI  plan-5  C21  0.020
 0RI  plan-5  H13  0.020

