# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 05:26:29 2022
#   Inital geometry file: a 192 line input string
#   Ligand name: ~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NC[C@H]1CCC[C@@H](CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
#
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
 9FI  9FI  "~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide"
  ligand  81  40  .  2022-09-16  2022-09-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_9FI
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
 9FI  C1   C  C     0  -0.266  91.6775  136.3118  119.2277
 9FI  C3   C  CH1   0  -0.223  92.0657  124.7498  116.6843
 9FI  C4   C  CH2   0  -0.411  91.8232  126.1628  117.2118
 9FI  C5   C  C     0  -0.394  92.1444  135.5124  118.0033
 9FI  C6   C  C     0  -0.400  91.1103  135.3117  120.2449
 9FI  C8   C  CH2   0  -0.433  93.0184  123.9946  117.6096
 9FI  C9   C  CH2   0  -0.427  92.5308  124.0044  119.0543
 9FI  C10  C  CR56  0   0.167  90.6680  137.3668  118.8546
 9FI  C13  C  CH2   0  -0.301  91.0549  127.5981  119.1601
 9FI  C14  C  CR15  0  -0.196  92.7878  137.1533  119.8144
 9FI  C15  C  CH2   0  -0.278  92.5790  124.8247  115.2500
 9FI  C16  C  CR56  0   0.086  91.1594  138.6321  119.1955
 9FI  C17  C  CR15  0  -0.283  92.4810  138.4557  119.7907
 9FI  C18  C  CR16  0  -0.328  89.4255  137.2301  118.2676
 9FI  C20  C  CH1   0  -0.187  93.7774  130.1879  118.4584
 9FI  C22  C  C     0   0.564  92.4793  129.4002  118.2566
 9FI  C23  C  CR16  0  -0.261  88.6704  138.3757  118.0182
 9FI  C24  C  CH2   0  -0.535  94.7657  129.8630  117.3353
 9FI  C25  C  CR16  0  -0.261  89.1590  139.6334  118.3567
 9FI  C26  C  CR5   0  -0.006  95.2317  128.4422  117.3186
 9FI  C27  C  CR56  0   0.026  95.4789  127.6473  116.1515
 9FI  C28  C  CR15  0  -0.082  95.5686  127.6569  118.3863
 9FI  C29  C  CR56  0   0.354  95.9642  126.3961  116.5920
 9FI  C11  C  C     0  -0.314  93.1171  134.4014  118.3683
 9FI  C12  C  C     0  -0.296  92.0953  134.2050  120.5804
 9FI  C2   C  CH1   0  -0.229  91.3335  126.1817  118.6568
 9FI  C21  C  CR16  0  -0.325  90.4099  139.7740  118.9504
 9FI  C30  C  CR16  0  -0.365  95.3381  127.8734  114.7769
 9FI  C31  C  CR16  0  -0.303  96.3103  125.3778  115.7046
 9FI  C32  C  CR16  0  -0.269  95.6815  126.8683  113.8941
 9FI  C33  C  CR16  0  -0.279  96.1647  125.6318  114.3550
 9FI  C7   C  CH2   0  -0.426  92.3071  125.4250  119.5568
 9FI  N1   N  NR6   0  -0.507  92.5571  133.5196  119.3817
 9FI  N2   N  NH1   0  -0.619  92.2143  128.4654  119.1781
 9FI  N3   N  NH1   0  -0.691  93.5157  131.6082  118.4417
 9FI  N4   N  NH2   0  -0.804  92.8069  123.5113  114.6617
 9FI  N5   N  NR15  0  -0.689  96.0025  126.4348  117.9540
 9FI  O1   O  O     0  -0.534  92.6660  131.5582  120.5262
 9FI  H1   H  HCH1  0   0.200  91.1074  124.2129  116.6757
 9FI  H2   H  HCH2  0   0.219  92.7590  126.7312  117.1448
 9FI  H3   H  HCH2  0   0.217  91.1017  126.6747  116.5672
 9FI  H4   H  H     0   0.249  92.6218  136.1733  117.2767
 9FI  H5   H  H     0   0.245  91.2707  135.0722  117.5145
 9FI  H6   H  H     0   0.246  90.8293  135.8275  121.1656
 9FI  H7   H  H     0   0.242  90.1997  134.8659  119.8342
 9FI  H8   H  HCH2  0   0.222  93.1386  122.9615  117.2727
 9FI  H9   H  HCH2  0   0.211  94.0096  124.4593  117.5580
 9FI  H10  H  HCH2  0   0.208  91.5926  123.4427  119.1228
 9FI  H11  H  HCH2  0   0.224  93.2479  123.4862  119.6958
 9FI  H12  H  HCH2  0   0.247  90.2891  128.0666  118.5423
 9FI  H13  H  HCH2  0   0.247  90.6586  127.5476  120.1771
 9FI  H14  H  HCR5  0   0.263  93.7085  136.7370  120.1998
 9FI  H15  H  HCH2  0   0.204  93.4738  125.4637  115.2381
 9FI  H16  H  HCH2  0   0.213  91.8276  125.3368  114.6422
 9FI  H17  H  HCR5  0   0.247  93.1031  139.2641  120.1508
 9FI  H18  H  HCR6  0   0.245  89.0368  136.2534  118.0030
 9FI  H19  H  HCH1  0   0.267  94.2330  129.9359  119.4175
 9FI  H20  H  HCR6  0   0.250  87.6947  138.2864  117.5581
 9FI  H21  H  HCH2  0   0.263  95.6176  130.5424  117.4363
 9FI  H22  H  HCH2  0   0.247  94.2998  130.1052  116.3756
 9FI  H23  H  HCR6  0   0.250  88.5591  140.5120  118.1563
 9FI  H24  H  HCR5  0   0.283  95.5343  127.8746  119.4428
 9FI  H25  H  H     0   0.256  93.3401  133.8581  117.4535
 9FI  H26  H  H     0   0.241  94.0679  134.8237  118.7165
 9FI  H27  H  H     0   0.265  91.6100  133.4861  121.2344
 9FI  H28  H  H     0   0.229  92.9500  134.6121  121.1357
 9FI  H29  H  HCH1  0   0.216  90.3686  125.6590  118.6958
 9FI  H30  H  HCR6  0   0.248  90.7864  140.7551  119.2132
 9FI  H31  H  HCR6  0   0.240  94.9654  128.8220  114.4089
 9FI  H32  H  HCR6  0   0.256  96.6753  124.4224  116.0601
 9FI  H33  H  HCR6  0   0.243  95.5773  127.0311  112.8290
 9FI  H34  H  HCR6  0   0.246  96.4243  124.8630  113.6387
 9FI  H35  H  HCH2  0   0.211  93.2687  125.9512  119.5777
 9FI  H36  H  HCH2  0   0.224  91.9346  125.4117  120.5855
 9FI  H37  H  HNH1  0   0.399  92.8564  128.3657  119.9474
 9FI  H38  H  HNH1  0   0.398  93.4358  132.0193  117.5265
 9FI  H39  H  HNH2  0   0.343  93.0036  123.6229  113.6751
 9FI  H40  H  HNH2  0   0.338  93.6487  123.1068  115.0528
 9FI  H42  H  HNR5  0   0.407  96.2928  125.6811  118.5543
 9FI  C19  C  C     0   0.752  92.8945  132.1982  119.5053
 9FI  O2   O  O     0  -0.497  91.7604  129.6444  117.2973

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
 9FI  C32  C33  aromatic  1.405  0.020  1.405
 9FI  C32  C30  aromatic  1.381  0.020  1.381
 9FI  C33  C31  aromatic  1.381  0.020  1.381
 9FI  N4   C15  single    1.457  0.020  1.457
 9FI  C30  C27  aromatic  1.400  0.020  1.400
 9FI  C15  C3   single    1.525  0.020  1.525
 9FI  C31  C29  aromatic  1.394  0.020  1.394
 9FI  C27  C29  aromatic  1.412  0.020  1.412
 9FI  C27  C26  aromatic  1.434  0.020  1.434
 9FI  C29  N5   aromatic  1.363  0.020  1.363
 9FI  O2   C22  double    1.223  0.020  1.223
 9FI  C3   C4   single    1.528  0.020  1.528
 9FI  C3   C8   single    1.528  0.020  1.528
 9FI  C4   C2   single    1.526  0.020  1.526
 9FI  C11  C5   single    1.521  0.020  1.521
 9FI  C11  N1   single    1.455  0.020  1.455
 9FI  C5   C1   single    1.535  0.020  1.535
 9FI  C26  C24  single    1.495  0.020  1.495
 9FI  C26  C28  aromatic  1.368  0.020  1.368
 9FI  C24  C20  single    1.531  0.020  1.531
 9FI  C8   C9   single    1.525  0.020  1.525
 9FI  C22  C20  single    1.532  0.020  1.532
 9FI  C22  N2   single    1.339  0.020  1.339
 9FI  N5   C28  aromatic  1.367  0.020  1.367
 9FI  N3   C20  single    1.444  0.020  1.444
 9FI  N3   C19  single    1.366  0.020  1.366
 9FI  C13  C2   single    1.529  0.020  1.529
 9FI  C13  N2   single    1.448  0.020  1.448
 9FI  C2   C7   single    1.527  0.020  1.527
 9FI  N1   C19  single    1.369  0.020  1.369
 9FI  N1   C12  single    1.456  0.020  1.456
 9FI  C18  C23  aromatic  1.395  0.020  1.395
 9FI  C18  C10  aromatic  1.381  0.020  1.381
 9FI  C1   C10  single    1.507  0.020  1.507
 9FI  C1   C14  single    1.512  0.020  1.512
 9FI  C1   C6   single    1.535  0.020  1.535
 9FI  C23  C25  aromatic  1.391  0.020  1.391
 9FI  C10  C16  aromatic  1.399  0.020  1.399
 9FI  C19  O1   double    1.226  0.020  1.226
 9FI  C9   C7   single    1.523  0.020  1.523
 9FI  C25  C21  aromatic  1.392  0.020  1.392
 9FI  C14  C17  double    1.338  0.020  1.338
 9FI  C16  C21  aromatic  1.388  0.020  1.388
 9FI  C16  C17  single    1.460  0.020  1.460
 9FI  C12  C6   single    1.519  0.020  1.519
 9FI  C3   H1   single    0.970  0.020  1.090
 9FI  C4   H2   single    0.970  0.020  1.090
 9FI  C4   H3   single    0.970  0.020  1.090
 9FI  C5   H4   single    0.970  0.020  1.090
 9FI  C5   H5   single    0.970  0.020  1.090
 9FI  C6   H6   single    0.970  0.020  1.090
 9FI  C6   H7   single    0.970  0.020  1.090
 9FI  C8   H8   single    0.970  0.020  1.090
 9FI  C8   H9   single    0.970  0.020  1.090
 9FI  C9   H10  single    0.970  0.020  1.090
 9FI  C9   H11  single    0.970  0.020  1.090
 9FI  C13  H12  single    0.970  0.020  1.090
 9FI  C13  H13  single    0.970  0.020  1.090
 9FI  C14  H14  single    0.930  0.020  1.080
 9FI  C15  H15  single    0.970  0.020  1.090
 9FI  C15  H16  single    0.970  0.020  1.090
 9FI  C17  H17  single    0.930  0.020  1.080
 9FI  C18  H18  single    0.930  0.020  1.080
 9FI  C20  H19  single    0.970  0.020  1.090
 9FI  C23  H20  single    0.930  0.020  1.080
 9FI  C24  H21  single    0.970  0.020  1.090
 9FI  C24  H22  single    0.970  0.020  1.090
 9FI  C25  H23  single    0.930  0.020  1.080
 9FI  C28  H24  single    0.930  0.020  1.080
 9FI  C11  H25  single    0.970  0.020  1.090
 9FI  C11  H26  single    0.970  0.020  1.090
 9FI  C12  H27  single    0.970  0.020  1.090
 9FI  C12  H28  single    0.970  0.020  1.090
 9FI  C2   H29  single    0.970  0.020  1.090
 9FI  C21  H30  single    0.930  0.020  1.080
 9FI  C30  H31  single    0.930  0.020  1.080
 9FI  C31  H32  single    0.930  0.020  1.080
 9FI  C32  H33  single    0.930  0.020  1.080
 9FI  C33  H34  single    0.930  0.020  1.080
 9FI  C7   H35  single    0.970  0.020  1.090
 9FI  C7   H36  single    0.970  0.020  1.090
 9FI  N2   H37  single    0.860  0.020  1.020
 9FI  N3   H38  single    0.890  0.020  1.040
 9FI  N4   H39  single    0.890  0.020  1.040
 9FI  N4   H40  single    0.890  0.020  1.040
 9FI  N5   H42  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
 9FI  C14  C1   C10  101.44  3.000
 9FI  C14  C1   C6   112.14  3.000
 9FI  C10  C1   C6   111.88  3.000
 9FI  C6   C1   C5   107.56  3.000
 9FI  C14  C1   C5   112.09  3.000
 9FI  C10  C1   C5   111.77  3.000
 9FI  H1   C3   C15  108.07  3.000
 9FI  H1   C3   C8   107.89  3.000
 9FI  C15  C3   C8   112.58  3.000
 9FI  H1   C3   C4   108.44  3.000
 9FI  C8   C3   C4   110.31  3.000
 9FI  C15  C3   C4   109.43  3.000
 9FI  H3   C4   H2   106.50  3.000
 9FI  H3   C4   C2   109.90  3.000
 9FI  H2   C4   C2   108.98  3.000
 9FI  H3   C4   C3   109.50  3.000
 9FI  H2   C4   C3   108.83  3.000
 9FI  C2   C4   C3   112.92  3.000
 9FI  H5   C5   H4   107.19  3.000
 9FI  H5   C5   C11  108.92  3.000
 9FI  H4   C5   C11  108.79  3.000
 9FI  H5   C5   C1   108.85  3.000
 9FI  H4   C5   C1   110.40  3.000
 9FI  C11  C5   C1   112.55  3.000
 9FI  H7   C6   H6   107.15  3.000
 9FI  H7   C6   C12  109.01  3.000
 9FI  H6   C6   C12  108.95  3.000
 9FI  H7   C6   C1   108.93  3.000
 9FI  H6   C6   C1   110.24  3.000
 9FI  C12  C6   C1   112.42  3.000
 9FI  H9   C8   H8   106.66  3.000
 9FI  H9   C8   C9   109.33  3.000
 9FI  H8   C8   C9   109.46  3.000
 9FI  H9   C8   C3   109.02  3.000
 9FI  H8   C8   C3   110.43  3.000
 9FI  C9   C8   C3   111.79  3.000
 9FI  H11  C9   H10  106.39  3.000
 9FI  H11  C9   C7   110.17  3.000
 9FI  H10  C9   C7   109.38  3.000
 9FI  H11  C9   C8   110.07  3.000
 9FI  H10  C9   C8   109.25  3.000
 9FI  C7   C9   C8   111.44  3.000
 9FI  C18  C10  C16  120.59  3.000
 9FI  C16  C10  C1   109.72  3.000
 9FI  C18  C10  C1   129.68  3.000
 9FI  H13  C13  H12  107.02  3.000
 9FI  H13  C13  N2   107.85  3.000
 9FI  H12  C13  N2   108.19  3.000
 9FI  H13  C13  C2   109.25  3.000
 9FI  H12  C13  C2   109.86  3.000
 9FI  N2   C13  C2   114.40  3.000
 9FI  H14  C14  C17  125.17  3.000
 9FI  H14  C14  C1   123.32  3.000
 9FI  C17  C14  C1   111.50  3.000
 9FI  H16  C15  H15  106.31  3.000
 9FI  H16  C15  N4   107.76  3.000
 9FI  H15  C15  N4   113.09  3.000
 9FI  H16  C15  C3   108.33  3.000
 9FI  H15  C15  C3   108.22  3.000
 9FI  N4   C15  C3   112.84  3.000
 9FI  C21  C16  C17  131.32  3.000
 9FI  C17  C16  C10  107.93  3.000
 9FI  C21  C16  C10  120.75  3.000
 9FI  H17  C17  C16  124.47  3.000
 9FI  H17  C17  C14  126.13  3.000
 9FI  C16  C17  C14  109.40  3.000
 9FI  H18  C18  C23  120.16  3.000
 9FI  H18  C18  C10  121.03  3.000
 9FI  C23  C18  C10  118.81  3.000
 9FI  H19  C20  N3   108.23  3.000
 9FI  H19  C20  C24  109.04  3.000
 9FI  N3   C20  C24  108.50  3.000
 9FI  H19  C20  C22  110.54  3.000
 9FI  N3   C20  C22  110.53  3.000
 9FI  C24  C20  C22  109.96  3.000
 9FI  N2   C22  C20  115.85  3.000
 9FI  N2   C22  O2   124.24  3.000
 9FI  C20  C22  O2   119.91  3.000
 9FI  H20  C23  C25  119.65  3.000
 9FI  H20  C23  C18  119.76  3.000
 9FI  C25  C23  C18  120.60  3.000
 9FI  H22  C24  H21  105.96  3.000
 9FI  H22  C24  C26  109.47  3.000
 9FI  H21  C24  C26  110.38  3.000
 9FI  H22  C24  C20  108.76  3.000
 9FI  H21  C24  C20  107.64  3.000
 9FI  C26  C24  C20  114.27  3.000
 9FI  H23  C25  C21  119.67  3.000
 9FI  H23  C25  C23  119.61  3.000
 9FI  C21  C25  C23  120.72  3.000
 9FI  C28  C26  C27  105.95  3.000
 9FI  C28  C26  C24  127.86  3.000
 9FI  C27  C26  C24  126.13  3.000
 9FI  C30  C27  C29  118.93  3.000
 9FI  C29  C27  C26  107.25  3.000
 9FI  C30  C27  C26  133.82  3.000
 9FI  H24  C28  N5   120.00  3.000
 9FI  H24  C28  C26  129.84  3.000
 9FI  N5   C28  C26  110.16  3.000
 9FI  N5   C29  C31  130.52  3.000
 9FI  N5   C29  C27  107.22  3.000
 9FI  C31  C29  C27  122.26  3.000
 9FI  H26  C11  H25  106.36  3.000
 9FI  H26  C11  N1   110.23  3.000
 9FI  H25  C11  N1   111.23  3.000
 9FI  H26  C11  C5   110.44  3.000
 9FI  H25  C11  C5   107.11  3.000
 9FI  N1   C11  C5   111.32  3.000
 9FI  H28  C12  H27  106.78  3.000
 9FI  H28  C12  N1   110.13  3.000
 9FI  H27  C12  N1   109.01  3.000
 9FI  H28  C12  C6   110.28  3.000
 9FI  H27  C12  C6   109.00  3.000
 9FI  N1   C12  C6   111.52  3.000
 9FI  H29  C2   C7   107.66  3.000
 9FI  H29  C2   C13  105.61  3.000
 9FI  C7   C2   C13  112.42  3.000
 9FI  H29  C2   C4   108.05  3.000
 9FI  C7   C2   C4   110.33  3.000
 9FI  C13  C2   C4   112.45  3.000
 9FI  H30  C21  C25  120.49  3.000
 9FI  H30  C21  C16  120.98  3.000
 9FI  C25  C21  C16  118.53  3.000
 9FI  H31  C30  C32  120.37  3.000
 9FI  H31  C30  C27  120.62  3.000
 9FI  C32  C30  C27  119.01  3.000
 9FI  H32  C31  C33  121.24  3.000
 9FI  H32  C31  C29  121.28  3.000
 9FI  C33  C31  C29  117.48  3.000
 9FI  H33  C32  C33  119.22  3.000
 9FI  H33  C32  C30  119.70  3.000
 9FI  C33  C32  C30  121.08  3.000
 9FI  H34  C33  C32  119.37  3.000
 9FI  H34  C33  C31  119.39  3.000
 9FI  C32  C33  C31  121.24  3.000
 9FI  H36  C7   H35  106.65  3.000
 9FI  H36  C7   C2   110.07  3.000
 9FI  H35  C7   C2   109.43  3.000
 9FI  H36  C7   C9   110.42  3.000
 9FI  H35  C7   C9   108.97  3.000
 9FI  C2   C7   C9   111.19  3.000
 9FI  C12  N1   C11  114.21  3.000
 9FI  C12  N1   C19  117.26  3.000
 9FI  C11  N1   C19  123.55  3.000
 9FI  H37  N2   C22  117.95  3.000
 9FI  H37  N2   C13  117.44  3.000
 9FI  C22  N2   C13  124.61  3.000
 9FI  H38  N3   C20  115.25  3.000
 9FI  H38  N3   C19  119.70  3.000
 9FI  C20  N3   C19  119.89  3.000
 9FI  H40  N4   H39  105.01  3.000
 9FI  H40  N4   C15  109.53  3.000
 9FI  H39  N4   C15  108.95  3.000
 9FI  H42  N5   C29  125.66  3.000
 9FI  H42  N5   C28  124.92  3.000
 9FI  C29  N5   C28  109.42  3.000
 9FI  O1   C19  N3   120.50  3.000
 9FI  O1   C19  N1   122.20  3.000
 9FI  N3   C19  N1   117.30  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
 9FI  CONST_01  C25  C23  C18  C10     0.00   0.0  0
 9FI  CONST_02  C25  C21  C16  C10     0.00   0.0  0
 9FI  CONST_03  C23  C18  C10  C16     0.00   0.0  0
 9FI  CONST_04  C23  C25  C21  C16     0.00   0.0  0
 9FI  CONST_05  C21  C25  C23  C18     0.00   0.0  0
 9FI  CONST_06  C21  C16  C10  C18     0.00   0.0  0
 9FI  CONST_07  C32  C30  C27  C26   180.00   0.0  0
 9FI  CONST_08  C31  C29  C27  C26   180.00   0.0  0
 9FI  CONST_09  N5   C29  C27  C26     0.00   0.0  0
 9FI  CONST_10  C29  N5   C28  C26     0.00   0.0  0
 9FI  CONST_11  C33  C32  C30  C27     0.00   0.0  0
 9FI  CONST_12  C33  C31  C29  C27     0.00   0.0  0
 9FI  CONST_13  C28  N5   C29  C27     0.00   0.0  0
 9FI  CONST_14  N5   C28  C26  C27     0.00   0.0  0
 9FI  CONST_15  C30  C27  C26  C28   180.00   0.0  0
 9FI  CONST_16  C29  C27  C26  C28     0.00   0.0  0
 9FI  CONST_17  C31  C29  N5   C28   180.00   0.0  0
 9FI  CONST_18  C32  C33  C31  C29     0.00   0.0  0
 9FI  CONST_19  C32  C30  C27  C29     0.00   0.0  0
 9FI  CONST_20  C31  C33  C32  C30     0.00   0.0  0
 9FI  CONST_21  C31  C29  C27  C30     0.00   0.0  0
 9FI  CONST_22  N5   C29  C27  C30   180.00   0.0  0
 9FI  CONST_23  N5   C29  C31  C33   180.00   0.0  0
 9FI  CONST_24  C30  C27  C26  C24     0.00   0.0  0
 9FI  CONST_25  C29  C27  C26  C24   180.00   0.0  0
 9FI  CONST_26  N5   C28  C26  C24   180.00   0.0  0
 9FI  CONST_27  H18  C18  C10  C1      0.00   0.0  0
 9FI  CONST_28  H20  C23  C18  C10   180.00   0.0  0
 9FI  CONST_29  H30  C21  C16  C10   180.00   0.0  0
 9FI  CONST_30  H18  C18  C10  C16   180.00   0.0  0
 9FI  CONST_31  H23  C25  C21  C16   180.00   0.0  0
 9FI  CONST_32  H30  C21  C16  C17     0.00   0.0  0
 9FI  CONST_33  H23  C25  C23  C18   180.00   0.0  0
 9FI  CONST_34  H30  C21  C25  C23   180.00   0.0  0
 9FI  CONST_35  H18  C18  C23  C25   180.00   0.0  0
 9FI  CONST_36  H31  C30  C27  C26     0.00   0.0  0
 9FI  CONST_37  H42  N5   C28  C26   180.00   0.0  0
 9FI  CONST_38  H33  C32  C30  C27   180.00   0.0  0
 9FI  CONST_39  H32  C31  C29  C27   180.00   0.0  0
 9FI  CONST_40  H42  N5   C29  C27   180.00   0.0  0
 9FI  CONST_41  H24  C28  C26  C27   180.00   0.0  0
 9FI  CONST_42  H34  C33  C31  C29   180.00   0.0  0
 9FI  CONST_43  H31  C30  C27  C29   180.00   0.0  0
 9FI  CONST_44  H24  C28  N5   C29   180.00   0.0  0
 9FI  CONST_45  H20  C23  C25  C21   180.00   0.0  0
 9FI  CONST_46  H34  C33  C32  C30   180.00   0.0  0
 9FI  CONST_47  H33  C32  C33  C31   180.00   0.0  0
 9FI  CONST_48  H42  N5   C29  C31     0.00   0.0  0
 9FI  CONST_49  H32  C31  C33  C32   180.00   0.0  0
 9FI  CONST_50  H31  C30  C32  C33   180.00   0.0  0
 9FI  CONST_51  H32  C31  C29  N5      0.00   0.0  0
 9FI  CONST_53  O1   C19  N1   C12     0.00   0.0  0
 9FI  CONST_55  N3   C19  N1   C12   180.00   0.0  0
 9FI  CONST_56  N1   C19  N3   C20   180.00   0.0  0
 9FI  CONST_58  C13  N2   C22  O2      0.00   0.0  0
 9FI  CONST_59  C20  C22  N2   C13   180.00   0.0  0
 9FI  CONST_60  O1   C19  N3   C20     0.00   0.0  0
 9FI  CONST_61  H37  N2   C22  O2    180.00   0.0  0
 9FI  CONST_62  H37  N2   C22  C20     0.00   0.0  0
 9FI  Var_01    N1   C11  C5   C1     54.77  30.0  1
 9FI  Var_02    N1   C12  C6   C1    -54.78  30.0  1
 9FI  Var_03    C7   C9   C8   C3    -55.59  30.0  1
 9FI  Var_04    C12  N1   C11  C5    -54.10  30.0  1
 9FI  Var_05    C12  C6   C1   C5     54.21  30.0  3
 9FI  Var_06    C11  C5   C1   C6    -54.27  30.0  3
 9FI  Var_07    C11  N1   C12  C6     54.22  30.0  1
 9FI  Var_08    C2   C7   C9   C8     56.14  30.0  1
 9FI  Var_09    C11  C5   C1   C10  -177.44  30.0  3
 9FI  Var_10    C12  C6   C1   C10   177.31  30.0  3
 9FI  Var_11    C11  C5   C1   C14    69.45  30.0  3
 9FI  Var_12    C12  C6   C1   C14   -69.48  30.0  3
 9FI  Var_13    C19  N1   C11  C5    151.63  30.0  1
 9FI  Var_14    C19  N1   C12  C6   -149.80  30.0  1
 9FI  Var_15    H25  C11  C5   C1    176.56  30.0  1
 9FI  Var_16    H26  C11  C5   C1    -68.02  30.0  1
 9FI  Var_17    H27  C12  C6   C1   -175.18  30.0  1
 9FI  Var_18    H28  C12  C6   C1     67.90  30.0  1
 9FI  Var_19    H10  C9   C8   C3     65.39  30.0  1
 9FI  Var_20    H11  C9   C8   C3   -178.13  30.0  1
 9FI  Var_21    H6   C6   C1   C5    175.97  30.0  3
 9FI  Var_22    H7   C6   C1   C5    -66.73  30.0  3
 9FI  Var_23    H4   C5   C1   C6   -176.03  30.0  3
 9FI  Var_24    H5   C5   C1   C6     66.57  30.0  3
 9FI  Var_25    H35  C7   C9   C8    -64.56  30.0  1
 9FI  Var_26    H36  C7   C9   C8    178.62  30.0  1
 9FI  Var_27    H4   C5   C1   C10    60.79  30.0  3
 9FI  Var_28    H5   C5   C1   C10   -56.60  30.0  3
 9FI  Var_29    H6   C6   C1   C10   -60.92  30.0  3
 9FI  Var_30    H7   C6   C1   C10    56.38  30.0  3
 9FI  Var_31    H4   C5   C1   C14   -52.32  30.0  3
 9FI  Var_32    H5   C5   C1   C14  -169.71  30.0  3
 9FI  Var_33    H6   C6   C1   C14    52.29  30.0  3
 9FI  Var_34    H7   C6   C1   C14   169.59  30.0  3
 9FI  Var_35    H27  C12  N1   C11   174.61  30.0  1
 9FI  Var_36    H28  C12  N1   C11   -68.55  30.0  1
 9FI  Var_37    H25  C11  N1   C12  -173.47  30.0  1
 9FI  Var_38    H26  C11  N1   C12    68.81  30.0  1
 9FI  Var_39    H10  C9   C7   C2    -64.77  30.0  1
 9FI  Var_40    H11  C9   C7   C2    178.63  30.0  1
 9FI  Var_41    H8   C8   C9   C7   -178.27  30.0  1
 9FI  Var_42    H9   C8   C9   C7     65.22  30.0  1
 9FI  Var_43    H4   C5   C11  N1    177.44  30.0  1
 9FI  Var_44    H5   C5   C11  N1    -66.03  30.0  1
 9FI  Var_45    H6   C6   C12  N1   -177.29  30.0  1
 9FI  Var_46    H7   C6   C12  N1     66.10  30.0  1
 9FI  Var_47    C27  C26  C24  C20   142.47  30.0  3
 9FI  Var_48    C28  C26  C24  C20   -40.89  30.0  3
 9FI  Var_49    H25  C11  N1   C19    32.26  30.0  1
 9FI  Var_50    H26  C11  N1   C19   -85.46  30.0  1
 9FI  Var_51    H27  C12  N1   C19   -29.40  30.0  1
 9FI  Var_52    H28  C12  N1   C19    87.44  30.0  1
 9FI  Var_53    H21  C24  C26  C27   -96.05  30.0  2
 9FI  Var_54    H22  C24  C26  C27    20.22  30.0  2
 9FI  Var_55    H21  C24  C26  C28    80.59  30.0  2
 9FI  Var_56    H22  C24  C26  C28  -163.14  30.0  2
 9FI  Var_57    C2   C13  N2   C22   101.50  30.0  2
 9FI  Var_58    H39  N4   C15  C3    171.20  30.0  3
 9FI  Var_59    H40  N4   C15  C3    -74.46  30.0  3
 9FI  Var_60    H37  N2   C13  C2    -79.54  30.0  3
 9FI  Var_61    H12  C13  N2   C22   -21.30  30.0  2
 9FI  Var_62    H13  C13  N2   C22  -136.73  30.0  2

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
 9FI  chir_01  C3   C15  C4   C8   positiv
 9FI  chir_02  C20  N3   C24  C22  positiv
 9FI  chir_03  C2   C4   C13  C7   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
 9FI  plan-1  C1   0.020
 9FI  plan-1  C5   0.020
 9FI  plan-1  C6   0.020
 9FI  plan-1  C10  0.020
 9FI  plan-1  C14  0.020
 9FI  plan-1  C16  0.020
 9FI  plan-1  C17  0.020
 9FI  plan-1  C18  0.020
 9FI  plan-1  C23  0.020
 9FI  plan-1  C25  0.020
 9FI  plan-1  C21  0.020
 9FI  plan-1  H14  0.020
 9FI  plan-1  H17  0.020
 9FI  plan-1  H18  0.020
 9FI  plan-1  H20  0.020
 9FI  plan-1  H23  0.020
 9FI  plan-1  H30  0.020
 9FI  plan-2  C13  0.020
 9FI  plan-2  C20  0.020
 9FI  plan-2  C22  0.020
 9FI  plan-2  N2   0.020
 9FI  plan-2  H37  0.020
 9FI  plan-2  O2   0.020
 9FI  plan-3  C24  0.020
 9FI  plan-3  C26  0.020
 9FI  plan-3  C27  0.020
 9FI  plan-3  C28  0.020
 9FI  plan-3  C29  0.020
 9FI  plan-3  C30  0.020
 9FI  plan-3  C31  0.020
 9FI  plan-3  C32  0.020
 9FI  plan-3  C33  0.020
 9FI  plan-3  N5   0.020
 9FI  plan-3  H24  0.020
 9FI  plan-3  H31  0.020
 9FI  plan-3  H32  0.020
 9FI  plan-3  H33  0.020
 9FI  plan-3  H34  0.020
 9FI  plan-3  H42  0.020
 9FI  plan-4  C20  0.020
 9FI  plan-4  C11  0.020
 9FI  plan-4  C12  0.020
 9FI  plan-4  N1   0.020
 9FI  plan-4  N3   0.020
 9FI  plan-4  O1   0.020
 9FI  plan-4  H38  0.020
 9FI  plan-4  C19  0.020

