# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 13 03:02:29 2020
#   Inital geometry file: a 176 line input string
#   Ligand name: N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccc2c(Oc3ccc(NC(=O)C4=C(C)N(CC(C)(C)O)N(C4=O)c5ccccc5)cc3F)ccnc2c1
#
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
 75H  75H  N-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide  ligand  70  41  .  2021-08-05  2021-08-05  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_75H
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
 75H  C16  C  CH3   0  -0.440  -11.3891  -0.6123  -1.5804
 75H  O2   O  O2    0  -0.469  -10.7981   0.0207  -0.4600
 75H  C2   C  CR6   0   0.399   -9.4607   0.1045  -0.3836
 75H  C3   C  CR16  0  -0.409   -8.9380   0.7200   0.7330
 75H  C1   C  CR16  0  -0.370   -8.5920  -0.4020  -1.3773
 75H  C6   C  CR16  0  -0.277   -7.2356  -0.2844  -1.2302
 75H  C5   C  CR66  0  -0.041   -6.6797   0.3391  -0.0966
 75H  C4   C  CR66  0   0.226   -7.5491   0.8498   0.9013
 75H  N1   N  N     0  -0.454   -7.0922   1.4617   2.0247
 75H  C7   C  CR16  0  -0.083   -5.7998   1.5690   2.1696
 75H  C8   C  CR16  0  -0.433   -4.8379   1.1016   1.2545
 75H  C9   C  CR6   0   0.452   -5.2855   0.4849   0.1164
 75H  O1   O  O2    0  -0.493   -4.4884   0.0009  -0.8572
 75H  C10  C  CR6   0   0.133   -3.1318  -0.0160  -0.6583
 75H  C11  C  CR6   0   0.552   -2.5463  -1.0476   0.0540
 75H  C12  C  CR16  0  -0.514   -1.1833  -1.1432   0.2403
 75H  F1   F  F     0  -0.302   -3.3398  -1.9845   0.5849
 75H  C15  C  CR16  0  -0.284   -2.3135   0.9602  -1.1991
 75H  C14  C  CR16  0  -0.376   -0.9434   0.8895  -1.0309
 75H  C13  C  CR6   0   0.415   -0.3586  -0.1581  -0.3097
 75H  N2   N  NH1   0  -0.795    1.0234  -0.1410  -0.1913
 75H  C22  C  C     0   0.525    1.8418  -1.0301   0.4436
 75H  O5   O  O     0  -0.474    1.4371  -2.0232   1.0318
 75H  C17  C  CR5   0  -0.474    3.2571  -0.6875   0.3524
 75H  C19  C  CR5   0   0.599    3.8113   0.4519  -0.3185
 75H  O3   O  O     0  -0.513    3.2684   1.3797  -0.9190
 75H  C18  C  CR5   0   0.523    4.3070  -1.3761   0.9375
 75H  C21  C  CH3   0  -0.732    4.2479  -2.6023   1.7714
 75H  N3   N  NR5   0  -0.321    5.4510  -0.7271   0.6815
 75H  C28  C  CH2   0  -0.360    6.7927  -1.2790   0.7100
 75H  C29  C  CT    0   0.199    7.1269  -2.2169  -0.4684
 75H  C30  C  CH3   0  -0.670    7.1122  -1.4830  -1.8022
 75H  C31  C  CH3   0  -0.684    8.5126  -2.7982  -0.2007
 75H  O4   O  OH1   0  -0.659    6.1537  -3.2386  -0.5665
 75H  N4   N  NR5   0  -0.436    5.1760   0.3552  -0.1301
 75H  C20  C  CR6   0   0.276    6.0408   1.4755  -0.1611
 75H  C23  C  CR16  0  -0.275    6.3701   2.0322  -1.3886
 75H  C24  C  CR16  0  -0.260    7.1788   3.1590  -1.4322
 75H  C25  C  CR16  0  -0.244    7.6715   3.7115  -0.2579
 75H  C26  C  CR16  0  -0.258    7.3450   3.1422   0.9665
 75H  C27  C  CR16  0  -0.247    6.5183   2.0303   1.0212
 75H  H1   H  HCH3  0   0.263  -12.4638  -0.5686  -1.4236
 75H  H2   H  HCH3  0   0.233  -11.1505  -0.0978  -2.5142
 75H  H3   H  HCH3  0   0.233  -11.0885  -1.6595  -1.6640
 75H  H4   H  HCR6  0   0.265   -9.5933   1.1121   1.5009
 75H  H5   H  HCR6  0   0.288   -8.9781  -0.8852  -2.2636
 75H  H6   H  HCR6  0   0.271   -6.5936  -0.6819  -2.0042
 75H  H7   H  HCR6  0   0.266   -5.4508   2.0605   3.0720
 75H  H8   H  HCR6  0   0.287   -3.7885   1.2464   1.4688
 75H  H9   H  HCR6  0   0.308   -0.7850  -1.9732   0.8008
 75H  H10  H  HCR6  0   0.290   -2.7508   1.7773  -1.7583
 75H  H11  H  HCR6  0   0.278   -0.3202   1.6613  -1.4645
 75H  H12  H  HNH1  0   0.426    1.4981   0.6437  -0.6322
 75H  H13  H  HCH3  0   0.276    3.5792  -2.4290   2.6121
 75H  H14  H  HCH3  0   0.275    3.8423  -3.4360   1.2030
 75H  H15  H  HCH3  0   0.258    5.2180  -2.8897   2.1636
 75H  H16  H  HCH2  0   0.290    7.5050  -0.4549   0.7463
 75H  H17  H  HCH2  0   0.291    6.9008  -1.8066   1.6579
 75H  H18  H  HCH3  0   0.246    7.4546  -2.1475  -2.5967
 75H  H19  H  HCH3  0   0.243    6.1138  -1.1342  -2.0664
 75H  H20  H  HCH3  0   0.231    7.7767  -0.6196  -1.7798
 75H  H21  H  HCH3  0   0.238    8.5395  -3.3442   0.7457
 75H  H22  H  HCH3  0   0.249    8.7960  -3.4872  -0.9969
 75H  H23  H  HCH3  0   0.240    9.2676  -2.0134  -0.1506
 75H  H24  H  HOH1  0   0.452    6.3212  -3.9043   0.1093
 75H  H25  H  HCR6  0   0.274    6.0048   1.5826  -2.3019
 75H  H26  H  HCR6  0   0.267    7.4302   3.5983  -2.3883
 75H  H27  H  HCR6  0   0.265    8.3102   4.5839  -0.2959
 75H  H28  H  HCR6  0   0.268    7.7230   3.5713   1.8848
 75H  H29  H  HCR6  0   0.277    6.2462   1.5996   1.9767

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
 75H  C30  C29  single    1.522  0.020  1.522
 75H  C26  C25  aromatic  1.389  0.020  1.389
 75H  C26  C27  aromatic  1.387  0.020  1.387
 75H  C25  C24  aromatic  1.388  0.020  1.388
 75H  O4   C29  single    1.414  0.020  1.414
 75H  C27  C20  aromatic  1.391  0.020  1.391
 75H  C24  C23  aromatic  1.388  0.020  1.388
 75H  C29  C31  single    1.526  0.020  1.526
 75H  C29  C28  single    1.543  0.020  1.543
 75H  C20  C23  aromatic  1.387  0.020  1.387
 75H  C20  N4   single    1.416  0.020  1.416
 75H  C28  N3   single    1.451  0.020  1.451
 75H  N4   N3   single    1.380  0.020  1.380
 75H  N4   C19  single    1.381  0.020  1.381
 75H  N3   C18  single    1.340  0.020  1.340
 75H  C19  O3   double    1.231  0.020  1.231
 75H  C19  C17  single    1.434  0.020  1.434
 75H  C18  C21  single    1.484  0.020  1.484
 75H  C18  C17  double    1.385  0.020  1.385
 75H  C17  C22  single    1.459  0.020  1.459
 75H  C22  N2   single    1.365  0.020  1.365
 75H  C22  O5   double    1.223  0.020  1.223
 75H  N2   C13  single    1.387  0.020  1.387
 75H  C13  C12  aromatic  1.397  0.020  1.397
 75H  C13  C14  aromatic  1.400  0.020  1.400
 75H  C12  C11  aromatic  1.379  0.020  1.379
 75H  C14  C15  aromatic  1.382  0.020  1.382
 75H  C11  F1   single    1.338  0.020  1.338
 75H  C11  C10  aromatic  1.384  0.020  1.384
 75H  C15  C10  aromatic  1.384  0.020  1.384
 75H  C10  O1   single    1.371  0.020  1.371
 75H  O1   C9   single    1.348  0.020  1.348
 75H  C9   C8   aromatic  1.370  0.020  1.370
 75H  C9   C5   aromatic  1.418  0.020  1.418
 75H  C8   C7   aromatic  1.408  0.020  1.408
 75H  C5   C6   aromatic  1.408  0.020  1.408
 75H  C5   C4   aromatic  1.419  0.020  1.419
 75H  C7   N1   aromatic  1.305  0.020  1.305
 75H  C6   C1   aromatic  1.369  0.020  1.369
 75H  N1   C4   aromatic  1.358  0.020  1.358
 75H  C4   C3   aromatic  1.405  0.020  1.405
 75H  C1   C2   aromatic  1.414  0.020  1.414
 75H  C3   C2   aromatic  1.378  0.020  1.378
 75H  C2   O2   single    1.342  0.020  1.342
 75H  O2   C16  single    1.416  0.020  1.416
 75H  C16  H1   single    0.970  0.020  1.090
 75H  C16  H2   single    0.970  0.020  1.090
 75H  C16  H3   single    0.970  0.020  1.090
 75H  C3   H4   single    0.930  0.020  1.080
 75H  C1   H5   single    0.930  0.020  1.080
 75H  C6   H6   single    0.930  0.020  1.080
 75H  C7   H7   single    0.930  0.020  1.080
 75H  C8   H8   single    0.930  0.020  1.080
 75H  C12  H9   single    0.930  0.020  1.080
 75H  C15  H10  single    0.930  0.020  1.080
 75H  C14  H11  single    0.930  0.020  1.080
 75H  N2   H12  single    0.860  0.020  1.020
 75H  C21  H13  single    0.970  0.020  1.090
 75H  C21  H14  single    0.970  0.020  1.090
 75H  C21  H15  single    0.970  0.020  1.090
 75H  C28  H16  single    0.970  0.020  1.090
 75H  C28  H17  single    0.970  0.020  1.090
 75H  C30  H18  single    0.970  0.020  1.090
 75H  C30  H19  single    0.970  0.020  1.090
 75H  C30  H20  single    0.970  0.020  1.090
 75H  C31  H21  single    0.970  0.020  1.090
 75H  C31  H22  single    0.970  0.020  1.090
 75H  C31  H23  single    0.970  0.020  1.090
 75H  O4   H24  single    0.850  0.020  0.980
 75H  C23  H25  single    0.930  0.020  1.080
 75H  C24  H26  single    0.930  0.020  1.080
 75H  C25  H27  single    0.930  0.020  1.080
 75H  C26  H28  single    0.930  0.020  1.080
 75H  C27  H29  single    0.930  0.020  1.080

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
 75H  H3   C16  H2   109.01  3.000
 75H  H3   C16  H1   108.76  3.000
 75H  H2   C16  H1   108.68  3.000
 75H  H3   C16  O2   111.97  3.000
 75H  H2   C16  O2   112.00  3.000
 75H  H1   C16  O2   106.30  3.000
 75H  C2   O2   C16  119.27  3.000
 75H  C1   C2   C3   119.77  3.000
 75H  C3   C2   O2   116.87  3.000
 75H  C1   C2   O2   123.36  3.000
 75H  H4   C3   C4   118.67  3.000
 75H  H4   C3   C2   120.45  3.000
 75H  C4   C3   C2   120.88  3.000
 75H  H5   C1   C6   118.70  3.000
 75H  H5   C1   C2   121.14  3.000
 75H  C6   C1   C2   120.16  3.000
 75H  H6   C6   C5   120.31  3.000
 75H  H6   C6   C1   118.66  3.000
 75H  C5   C6   C1   121.03  3.000
 75H  C9   C5   C4   117.38  3.000
 75H  C4   C5   C6   118.93  3.000
 75H  C9   C5   C6   123.68  3.000
 75H  N1   C4   C5   122.53  3.000
 75H  N1   C4   C3   118.24  3.000
 75H  C5   C4   C3   119.23  3.000
 75H  C7   N1   C4   117.52  3.000
 75H  H7   C7   C8   118.12  3.000
 75H  H7   C7   N1   116.62  3.000
 75H  C8   C7   N1   125.26  3.000
 75H  H8   C8   C9   122.85  3.000
 75H  H8   C8   C7   119.35  3.000
 75H  C9   C8   C7   117.80  3.000
 75H  O1   C9   C8   124.65  3.000
 75H  C8   C9   C5   119.50  3.000
 75H  O1   C9   C5   115.85  3.000
 75H  C10  O1   C9   118.99  3.000
 75H  C15  C10  C11  118.48  3.000
 75H  C15  C10  O1   121.31  3.000
 75H  C11  C10  O1   120.16  3.000
 75H  F1   C11  C12  118.96  3.000
 75H  F1   C11  C10  118.39  3.000
 75H  C12  C11  C10  122.64  3.000
 75H  H9   C12  C13  121.96  3.000
 75H  H9   C12  C11  119.27  3.000
 75H  C13  C12  C11  118.77  3.000
 75H  H10  C15  C14  120.13  3.000
 75H  H10  C15  C10  119.70  3.000
 75H  C14  C15  C10  120.16  3.000
 75H  H11  C14  C13  119.96  3.000
 75H  H11  C14  C15  119.04  3.000
 75H  C13  C14  C15  121.01  3.000
 75H  N2   C13  C14  116.81  3.000
 75H  C14  C13  C12  118.93  3.000
 75H  N2   C13  C12  124.26  3.000
 75H  H12  N2   C22  115.09  3.000
 75H  H12  N2   C13  115.93  3.000
 75H  C22  N2   C13  128.98  3.000
 75H  C17  C22  O5   122.80  3.000
 75H  O5   C22  N2   123.65  3.000
 75H  C17  C22  N2   113.55  3.000
 75H  C18  C17  C19  107.44  3.000
 75H  C18  C17  C22  126.30  3.000
 75H  C19  C17  C22  126.22  3.000
 75H  N4   C19  O3   123.71  3.000
 75H  O3   C19  C17  131.04  3.000
 75H  N4   C19  C17  105.22  3.000
 75H  N3   C18  C21  122.79  3.000
 75H  C21  C18  C17  128.16  3.000
 75H  N3   C18  C17  109.00  3.000
 75H  H15  C21  H14  108.63  3.000
 75H  H15  C21  H13  108.20  3.000
 75H  H14  C21  H13  107.26  3.000
 75H  H15  C21  C18  112.72  3.000
 75H  H14  C21  C18  110.76  3.000
 75H  H13  C21  C18  109.09  3.000
 75H  N4   N3   C28  119.60  3.000
 75H  N4   N3   C18  108.78  3.000
 75H  C28  N3   C18  126.97  3.000
 75H  H17  C28  H16  105.80  3.000
 75H  H17  C28  C29  110.39  3.000
 75H  H16  C28  C29  110.09  3.000
 75H  H17  C28  N3   107.03  3.000
 75H  H16  C28  N3   108.50  3.000
 75H  C29  C28  N3   114.62  3.000
 75H  O4   C29  C31  111.21  3.000
 75H  C31  C29  C30  110.25  3.000
 75H  O4   C29  C30  106.30  3.000
 75H  C31  C29  C28  107.11  3.000
 75H  O4   C29  C28  110.06  3.000
 75H  C30  C29  C28  111.97  3.000
 75H  H20  C30  H19  108.06  3.000
 75H  H20  C30  H18  107.83  3.000
 75H  H19  C30  H18  107.82  3.000
 75H  H20  C30  C29  110.98  3.000
 75H  H19  C30  C29  112.05  3.000
 75H  H18  C30  C29  109.96  3.000
 75H  H23  C31  H22  107.96  3.000
 75H  H23  C31  H21  107.63  3.000
 75H  H22  C31  H21  108.08  3.000
 75H  H23  C31  C29  111.26  3.000
 75H  H22  C31  C29  110.40  3.000
 75H  H21  C31  C29  111.38  3.000
 75H  H24  O4   C29  109.32  3.000
 75H  C20  N4   N3   120.78  3.000
 75H  N3   N4   C19  109.39  3.000
 75H  C20  N4   C19  123.04  3.000
 75H  C27  C20  C23  120.71  3.000
 75H  C23  C20  N4   118.81  3.000
 75H  C27  C20  N4   120.46  3.000
 75H  H25  C23  C24  120.52  3.000
 75H  H25  C23  C20  120.01  3.000
 75H  C24  C23  C20  119.47  3.000
 75H  H26  C24  C25  120.23  3.000
 75H  H26  C24  C23  119.54  3.000
 75H  C25  C24  C23  120.23  3.000
 75H  H27  C25  C26  120.01  3.000
 75H  H27  C25  C24  120.06  3.000
 75H  C26  C25  C24  119.94  3.000
 75H  H28  C26  C27  119.54  3.000
 75H  H28  C26  C25  120.23  3.000
 75H  C27  C26  C25  120.23  3.000
 75H  H29  C27  C26  120.23  3.000
 75H  H29  C27  C20  120.35  3.000
 75H  C26  C27  C20  119.41  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
 75H  CONST_01  C5   C6   C1   C2     0.00   0.0  0
 75H  CONST_02  C5   C4   C3   C2     0.00   0.0  0
 75H  CONST_03  N1   C4   C3   C2   180.00   0.0  0
 75H  CONST_04  C9   C5   C4   C3   180.00   0.0  0
 75H  CONST_05  C6   C5   C4   C3     0.00   0.0  0
 75H  CONST_06  C7   N1   C4   C3   180.00   0.0  0
 75H  CONST_07  C6   C1   C2   C3     0.00   0.0  0
 75H  CONST_08  C9   C5   C6   C1   180.00   0.0  0
 75H  CONST_09  C4   C5   C6   C1     0.00   0.0  0
 75H  CONST_10  C4   C3   C2   C1     0.00   0.0  0
 75H  CONST_11  C8   C9   C5   C6   180.00   0.0  0
 75H  CONST_12  N1   C4   C5   C6   180.00   0.0  0
 75H  CONST_13  C7   C8   C9   C5     0.00   0.0  0
 75H  CONST_14  C7   N1   C4   C5     0.00   0.0  0
 75H  CONST_15  C8   C9   C5   C4     0.00   0.0  0
 75H  CONST_16  C8   C7   N1   C4     0.00   0.0  0
 75H  CONST_17  C9   C8   C7   N1     0.00   0.0  0
 75H  CONST_18  C9   C5   C4   N1     0.00   0.0  0
 75H  CONST_19  C13  C12  C11  C10    0.00   0.0  0
 75H  CONST_20  C13  C14  C15  C10    0.00   0.0  0
 75H  CONST_21  C14  C13  C12  C11    0.00   0.0  0
 75H  CONST_22  C14  C15  C10  C11    0.00   0.0  0
 75H  CONST_23  C15  C14  C13  C12    0.00   0.0  0
 75H  CONST_24  C15  C10  C11  C12    0.00   0.0  0
 75H  CONST_25  C25  C26  C27  C20    0.00   0.0  0
 75H  CONST_26  C25  C24  C23  C20    0.00   0.0  0
 75H  CONST_27  C26  C25  C24  C23    0.00   0.0  0
 75H  CONST_28  C26  C27  C20  C23    0.00   0.0  0
 75H  CONST_29  C27  C26  C25  C24    0.00   0.0  0
 75H  CONST_30  C27  C20  C23  C24    0.00   0.0  0
 75H  CONST_31  C26  C27  C20  N4   180.00   0.0  0
 75H  CONST_32  C24  C23  C20  N4   180.00   0.0  0
 75H  CONST_34  N3   N4   C19  C17    0.00   0.0  0
 75H  CONST_35  C6   C1   C2   O2   180.00   0.0  0
 75H  CONST_36  C4   C3   C2   O2   180.00   0.0  0
 75H  CONST_37  O1   C9   C5   C6     0.00   0.0  0
 75H  CONST_38  O1   C9   C5   C4   180.00   0.0  0
 75H  CONST_39  O1   C9   C8   C7   180.00   0.0  0
 75H  CONST_40  C12  C11  C10  O1   180.00   0.0  0
 75H  CONST_41  C14  C15  C10  O1   180.00   0.0  0
 75H  CONST_42  N2   C13  C12  C11  180.00   0.0  0
 75H  CONST_43  C13  C12  C11  F1   180.00   0.0  0
 75H  CONST_44  C15  C10  C11  F1   180.00   0.0  0
 75H  CONST_45  N2   C13  C14  C15  180.00   0.0  0
 75H  CONST_47  N3   N4   C19  O3   180.00   0.0  0
 75H  CONST_48  H6   C6   C1   C2   180.00   0.0  0
 75H  CONST_49  H5   C1   C2   C3   180.00   0.0  0
 75H  CONST_50  H4   C3   C2   C1   180.00   0.0  0
 75H  CONST_51  H8   C8   C9   C5   180.00   0.0  0
 75H  CONST_52  H7   C7   N1   C4   180.00   0.0  0
 75H  CONST_53  H9   C12  C11  C10  180.00   0.0  0
 75H  CONST_54  H11  C14  C15  C10  180.00   0.0  0
 75H  CONST_55  H10  C15  C10  C11  180.00   0.0  0
 75H  CONST_56  H29  C27  C20  N4     0.00   0.0  0
 75H  CONST_57  H25  C23  C20  N4     0.00   0.0  0
 75H  CONST_58  H28  C26  C27  C20  180.00   0.0  0
 75H  CONST_59  H26  C24  C23  C20  180.00   0.0  0
 75H  CONST_60  H27  C25  C24  C23  180.00   0.0  0
 75H  CONST_61  C17  C22  N2   C13  180.00   0.0  0
 75H  CONST_62  C22  N2   C13  C12    0.00   0.0  0
 75H  CONST_63  C22  N2   C13  C14  180.00   0.0  0
 75H  CONST_64  H12  N2   C13  C12  180.00   0.0  0
 75H  CONST_65  O5   C22  N2   C13    0.00   0.0  0
 75H  Var_01    C27  C20  N4   C19  102.06  30.0  2
 75H  Var_02    C11  C10  O1   C9    82.60  30.0  2
 75H  Var_03    C1   C2   O2   C16    0.48  30.0  2
 75H  Var_04    C19  C17  C22  N2     0.02  30.0  2
 75H  Var_05    C29  C28  N3   C18   72.86  30.0  2
 75H  Var_06    H13  C21  C18  C17  -55.52  30.0  3
 75H  Var_07    C30  C29  C28  N3    64.32  30.0  2
 75H  Var_08    H1   C16  O2   C2   179.58  30.0  3
 75H  Var_09    H18  C30  C29  C28  174.01  30.0  3
 75H  Var_10    H21  C31  C29  C28   58.90  30.0  3

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
 75H  plan-1  C22  0.020
 75H  plan-1  C17  0.020
 75H  plan-1  C19  0.020
 75H  plan-1  O3   0.020
 75H  plan-1  C18  0.020
 75H  plan-1  C21  0.020
 75H  plan-1  N3   0.020
 75H  plan-1  C28  0.020
 75H  plan-1  N4   0.020
 75H  plan-1  C20  0.020
 75H  plan-2  O1   0.020
 75H  plan-2  C10  0.020
 75H  plan-2  C11  0.020
 75H  plan-2  C12  0.020
 75H  plan-2  F1   0.020
 75H  plan-2  C15  0.020
 75H  plan-2  C14  0.020
 75H  plan-2  C13  0.020
 75H  plan-2  N2   0.020
 75H  plan-2  H9   0.020
 75H  plan-2  H10  0.020
 75H  plan-2  H11  0.020
 75H  plan-3  N4   0.020
 75H  plan-3  C20  0.020
 75H  plan-3  C23  0.020
 75H  plan-3  C24  0.020
 75H  plan-3  C25  0.020
 75H  plan-3  C26  0.020
 75H  plan-3  C27  0.020
 75H  plan-3  H25  0.020
 75H  plan-3  H26  0.020
 75H  plan-3  H27  0.020
 75H  plan-3  H28  0.020
 75H  plan-3  H29  0.020
 75H  plan-4  O2   0.020
 75H  plan-4  C2   0.020
 75H  plan-4  C3   0.020
 75H  plan-4  C1   0.020
 75H  plan-4  C6   0.020
 75H  plan-4  C5   0.020
 75H  plan-4  C4   0.020
 75H  plan-4  N1   0.020
 75H  plan-4  C7   0.020
 75H  plan-4  C8   0.020
 75H  plan-4  C9   0.020
 75H  plan-4  O1   0.020
 75H  plan-4  H4   0.020
 75H  plan-4  H5   0.020
 75H  plan-4  H6   0.020
 75H  plan-4  H7   0.020
 75H  plan-4  H8   0.020
 75H  plan-5  C13  0.020
 75H  plan-5  N2   0.020
 75H  plan-5  C22  0.020
 75H  plan-5  O5   0.020
 75H  plan-5  C17  0.020
 75H  plan-5  H12  0.020

