# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Aug  1 17:20:51 2022
#   Inital geometry file: a 156 line input string
#   Ligand name: 5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCOc1ccc(cc1CNC(=O)c2ccc(cc2F)C(F)(F)F)c3c(C)ncc(C(O)=O)c3C
#
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
 81O  81O  "5-[4-butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid"  ligand  62  37  .  2022-09-16  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_81O
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
 81O  C1   C  C      0   0.362  19.4053  -0.9873  33.4138
 81O  C10  C  CR16   0  -0.353  16.6003   4.8032  36.7589
 81O  C11  C  CR16   0  -0.283  17.5401   3.8106  36.5123
 81O  C12  C  CH2    0  -0.362  13.4264   2.7335  37.0278
 81O  C13  C  C      0   0.535  11.9252   3.7357  38.7018
 81O  C15  C  C      0   0.583  12.6840   4.4057  41.0424
 81O  C16  C  C1     0  -0.436  12.4262   4.6960  42.3696
 81O  C17  C  C      0  -0.178  11.1352   4.5359  42.8449
 81O  C18  C  C1     0  -0.268  10.1235   4.0952  41.9973
 81O  C19  C  C1     0  -0.243  10.4097   3.8337  40.6712
 81O  C2   C  CR6    0  -0.200  19.2168  -0.1936  34.7037
 81O  C20  C  CT     0   1.058  10.8048   4.8261  44.2787
 81O  C21  C  CH2    0  -0.220  14.5163   6.7460  37.1021
 81O  C22  C  CH2    0  -0.462  14.5808   7.2413  35.6684
 81O  C23  C  CH2    0  -0.417  13.3289   6.9333  34.8557
 81O  C24  C  CH3    0  -0.659  13.3869   7.5372  33.4596
 81O  C4   C  C      0  -0.249  11.7022   3.9690  40.1685
 81O  C41  C  CR6    0   0.205  18.9979   0.9637  37.1888
 81O  C42  C  CH3    0  -0.737  18.8954   1.5422  38.5707
 81O  C44  C  CR16   0  -0.106  20.0083  -0.5274  35.7947
 81O  C45  C  CR6    0   0.174  18.2711   0.8252  34.8838
 81O  C46  C  CH3    0  -0.723  17.3999   1.3226  33.7657
 81O  C5   C  CR6    0  -0.041  18.1697   1.4094  36.1526
 81O  C6   C  CR6    0  -0.007  17.1740   2.4753  36.4230
 81O  C7   C  CR16   0  -0.322  15.8282   2.1575  36.5954
 81O  C8   C  CR6    0   0.017  14.8678   3.1243  36.8440
 81O  C9   C  CR6    0   0.370  15.2604   4.4686  36.9312
 81O  F30  F  F      0  -0.310  10.5291   3.7035  44.9551
 81O  F31  F  F      0  -0.308   9.7255   5.6100  44.3815
 81O  F32  F  F      0  -0.298  11.8025   5.4374  44.9208
 81O  N27  N  NH1    0  -0.613  12.9782   2.9732  38.3845
 81O  N43  N  N      0  -0.431  19.9058   0.0116  37.0024
 81O  O25  O  OC    -1  -0.583  18.3790  -1.2362  32.7545
 81O  O26  O  O      0  -0.590  20.5709  -1.3451  33.1602
 81O  O28  O  O      0  -0.469  11.1410   4.2057  37.8929
 81O  O33  O  O2     0  -0.478  14.2798   5.3481  37.2003
 81O  H1   H  HCR6   0   0.275  16.9354   5.8301  36.8117
 81O  H2   H  HCR6   0   0.251  18.5770   4.0958  36.3802
 81O  H3   H  HCH2   0   0.268  12.7767   3.2894  36.3535
 81O  H4   H  HCH2   0   0.266  13.3070   1.6753  36.7856
 81O  H5   H  H      0   0.297  13.2337   5.0479  42.9974
 81O  H6   H  H      0   0.284   9.1110   3.9656  42.3558
 81O  H7   H  H      0   0.284   9.6167   3.5106  40.0104
 81O  H8   H  HCH2   0   0.238  15.4150   7.0308  37.6580
 81O  H9   H  HCH2   0   0.250  13.6678   7.2040  37.6125
 81O  H10  H  HCH2   0   0.231  15.4614   6.8409  35.1573
 81O  H11  H  HCH2   0   0.234  14.7295   8.3247  35.7156
 81O  H12  H  HCH2   0   0.214  12.4506   7.3146  35.3856
 81O  H13  H  HCH2   0   0.222  13.1912   5.8521  34.7762
 81O  H14  H  HCH3   0   0.227  12.4901   7.3011  32.8862
 81O  H15  H  HCH3   0   0.217  13.4765   8.6241  33.5023
 81O  H16  H  HCH3   0   0.217  14.2451   7.1582  32.9016
 81O  H17  H  HCH3   0   0.246  19.5296   0.9843  39.2569
 81O  H18  H  HCH3   0   0.248  19.2081   2.5876  38.5952
 81O  H19  H  HCH3   0   0.243  17.8703   1.5137  38.9422
 81O  H20  H  HCR6   0   0.245  20.7661  -1.2951  35.6820
 81O  H21  H  HCH3   0   0.244  16.4756   0.7458  33.7051
 81O  H22  H  HCH3   0   0.235  17.1223   2.3632  33.9213
 81O  H23  H  HCH3   0   0.246  17.8922   1.2366  32.8018
 81O  H24  H  HCR6   0   0.247  15.5147   1.1211  36.5296
 81O  H25  H  HNH1   0   0.407  13.5264   2.5580  39.1213
 81O  F29  F  F      0  -0.297  13.9344   4.5846  40.5991

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
 81O  C24  C23  single    1.522  0.020  1.522
 81O  O26  C1   deloc     1.245  0.020  1.245
 81O  C46  C45  single    1.502  0.020  1.502
 81O  O25  C1   deloc     1.245  0.020  1.245
 81O  C23  C22  single    1.524  0.020  1.524
 81O  C1   C2   single    1.526  0.020  1.526
 81O  C22  C21  single    1.518  0.020  1.518
 81O  C45  C2   aromatic  1.402  0.020  1.402
 81O  C45  C5   aromatic  1.401  0.020  1.401
 81O  C2   C44  aromatic  1.389  0.020  1.389
 81O  C10  C11  aromatic  1.389  0.020  1.389
 81O  C10  C9   aromatic  1.392  0.020  1.392
 81O  C11  C6   aromatic  1.388  0.020  1.388
 81O  O33  C9   single    1.344  0.020  1.344
 81O  O33  C21  single    1.421  0.020  1.421
 81O  C9   C8   aromatic  1.403  0.020  1.403
 81O  C6   C5   single    1.483  0.020  1.483
 81O  C6   C7   aromatic  1.393  0.020  1.393
 81O  C5   C41  aromatic  1.399  0.020  1.399
 81O  C8   C7   aromatic  1.385  0.020  1.385
 81O  C8   C12  single    1.505  0.020  1.505
 81O  C44  N43  aromatic  1.326  0.020  1.326
 81O  C12  N27  single    1.449  0.020  1.449
 81O  C41  N43  aromatic  1.329  0.020  1.329
 81O  C41  C42  single    1.502  0.020  1.502
 81O  N27  C13  single    1.338  0.020  1.338
 81O  O28  C13  double    1.221  0.020  1.221
 81O  C13  C4   single    1.502  0.020  1.502
 81O  C4   C15  aromatic  1.385  0.020  1.385
 81O  C4   C19  aromatic  1.393  0.020  1.393
 81O  F29  C15  single    1.339  0.020  1.339
 81O  C15  C16  aromatic  1.383  0.020  1.383
 81O  C19  C18  aromatic  1.382  0.020  1.382
 81O  C16  C17  aromatic  1.385  0.020  1.385
 81O  C18  C17  aromatic  1.391  0.020  1.391
 81O  C17  C20  single    1.500  0.020  1.500
 81O  C20  F31  single    1.338  0.020  1.338
 81O  C20  F32  single    1.335  0.020  1.335
 81O  C20  F30  single    1.339  0.020  1.339
 81O  C10  H1   single    0.930  0.020  1.080
 81O  C11  H2   single    0.930  0.020  1.080
 81O  C12  H3   single    0.970  0.020  1.090
 81O  C12  H4   single    0.970  0.020  1.090
 81O  C16  H5   single    0.930  0.020  1.080
 81O  C18  H6   single    0.930  0.020  1.080
 81O  C19  H7   single    0.930  0.020  1.080
 81O  C21  H8   single    0.970  0.020  1.090
 81O  C21  H9   single    0.970  0.020  1.090
 81O  C22  H10  single    0.970  0.020  1.090
 81O  C22  H11  single    0.970  0.020  1.090
 81O  C23  H12  single    0.970  0.020  1.090
 81O  C23  H13  single    0.970  0.020  1.090
 81O  C24  H14  single    0.970  0.020  1.090
 81O  C24  H15  single    0.970  0.020  1.090
 81O  C24  H16  single    0.970  0.020  1.090
 81O  C42  H17  single    0.970  0.020  1.090
 81O  C42  H18  single    0.970  0.020  1.090
 81O  C42  H19  single    0.970  0.020  1.090
 81O  C44  H20  single    0.930  0.020  1.080
 81O  C46  H21  single    0.970  0.020  1.090
 81O  C46  H22  single    0.970  0.020  1.090
 81O  C46  H23  single    0.970  0.020  1.090
 81O  C7   H24  single    0.930  0.020  1.080
 81O  N27  H25  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
 81O  O26  C1   O25  127.32  3.000
 81O  O25  C1   C2   116.73  3.000
 81O  O26  C1   C2   115.92  3.000
 81O  H1   C10  C9   121.37  3.000
 81O  H1   C10  C11  118.53  3.000
 81O  C9   C10  C11  120.10  3.000
 81O  H2   C11  C6   119.87  3.000
 81O  H2   C11  C10  118.75  3.000
 81O  C6   C11  C10  121.38  3.000
 81O  H4   C12  H3   106.98  3.000
 81O  H4   C12  N27  109.52  3.000
 81O  H3   C12  N27  108.11  3.000
 81O  H4   C12  C8   109.23  3.000
 81O  H3   C12  C8   111.30  3.000
 81O  N27  C12  C8   111.58  3.000
 81O  O28  C13  N27  124.60  3.000
 81O  O28  C13  C4   119.47  3.000
 81O  N27  C13  C4   115.91  3.000
 81O  F29  C15  C4   119.69  3.000
 81O  F29  C15  C16  117.64  3.000
 81O  C4   C15  C16  122.66  3.000
 81O  H5   C16  C17  122.29  3.000
 81O  H5   C16  C15  119.09  3.000
 81O  C17  C16  C15  118.61  3.000
 81O  C20  C17  C18  118.92  3.000
 81O  C20  C17  C16  120.74  3.000
 81O  C18  C17  C16  120.35  3.000
 81O  H6   C18  C19  119.29  3.000
 81O  H6   C18  C17  121.10  3.000
 81O  C19  C18  C17  119.61  3.000
 81O  H7   C19  C4   119.25  3.000
 81O  H7   C19  C18  119.42  3.000
 81O  C4   C19  C18  121.33  3.000
 81O  C45  C2   C44  117.28  3.000
 81O  C44  C2   C1   117.95  3.000
 81O  C45  C2   C1   124.74  3.000
 81O  F32  C20  F31  107.32  3.000
 81O  F32  C20  F30  107.14  3.000
 81O  F31  C20  F30  106.63  3.000
 81O  F30  C20  C17  111.47  3.000
 81O  F32  C20  C17  112.58  3.000
 81O  F31  C20  C17  111.38  3.000
 81O  H9   C21  H8   106.97  3.000
 81O  H9   C21  O33  104.54  3.000
 81O  H8   C21  O33  110.95  3.000
 81O  H9   C21  C22  109.74  3.000
 81O  H8   C21  C22  111.10  3.000
 81O  O33  C21  C22  113.16  3.000
 81O  H11  C22  H10  105.84  3.000
 81O  H11  C22  C23  109.55  3.000
 81O  H10  C22  C23  109.76  3.000
 81O  H11  C22  C21  106.74  3.000
 81O  H10  C22  C21  110.85  3.000
 81O  C23  C22  C21  113.75  3.000
 81O  H13  C23  H12  106.20  3.000
 81O  H13  C23  C24  109.30  3.000
 81O  H12  C23  C24  109.65  3.000
 81O  H13  C23  C22  110.01  3.000
 81O  H12  C23  C22  109.31  3.000
 81O  C24  C23  C22  112.19  3.000
 81O  H16  C24  H15  107.53  3.000
 81O  H16  C24  H14  107.62  3.000
 81O  H15  C24  H14  107.69  3.000
 81O  H16  C24  C23  111.16  3.000
 81O  H15  C24  C23  111.24  3.000
 81O  H14  C24  C23  111.41  3.000
 81O  C19  C4   C15  117.42  3.000
 81O  C19  C4   C13  118.36  3.000
 81O  C15  C4   C13  124.05  3.000
 81O  N43  C41  C5   121.92  3.000
 81O  N43  C41  C42  116.86  3.000
 81O  C5   C41  C42  121.23  3.000
 81O  H19  C42  H18  106.65  3.000
 81O  H19  C42  H17  108.63  3.000
 81O  H18  C42  H17  108.06  3.000
 81O  H19  C42  C41  111.56  3.000
 81O  H18  C42  C41  111.72  3.000
 81O  H17  C42  C41  110.06  3.000
 81O  H20  C44  N43  115.86  3.000
 81O  H20  C44  C2   119.12  3.000
 81O  N43  C44  C2   125.01  3.000
 81O  C5   C45  C46  119.62  3.000
 81O  C5   C45  C2   117.93  3.000
 81O  C46  C45  C2   122.43  3.000
 81O  H23  C46  H22  108.56  3.000
 81O  H23  C46  H21  107.04  3.000
 81O  H22  C46  H21  107.30  3.000
 81O  H23  C46  C45  111.81  3.000
 81O  H22  C46  C45  110.98  3.000
 81O  H21  C46  C45  110.95  3.000
 81O  C6   C5   C45  120.89  3.000
 81O  C6   C5   C41  119.41  3.000
 81O  C45  C5   C41  119.68  3.000
 81O  C7   C6   C5   120.46  3.000
 81O  C7   C6   C11  117.80  3.000
 81O  C5   C6   C11  121.74  3.000
 81O  H24  C7   C8   118.51  3.000
 81O  H24  C7   C6   119.31  3.000
 81O  C8   C7   C6   122.18  3.000
 81O  C9   C8   C7   119.06  3.000
 81O  C7   C8   C12  120.32  3.000
 81O  C9   C8   C12  120.62  3.000
 81O  O33  C9   C8   115.79  3.000
 81O  C8   C9   C10  119.48  3.000
 81O  O33  C9   C10  124.73  3.000
 81O  H25  N27  C13  119.30  3.000
 81O  H25  N27  C12  116.63  3.000
 81O  C13  N27  C12  124.03  3.000
 81O  C44  N43  C41  118.14  3.000
 81O  C9   O33  C21  120.55  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
 81O  CONST_01  C5   C6   C11  C10   180.00   0.0  0
 81O  CONST_02  C7   C6   C11  C10     0.00   0.0  0
 81O  CONST_03  C7   C8   C9   C10     0.00   0.0  0
 81O  CONST_04  C8   C9   C10  C11     0.00   0.0  0
 81O  CONST_07  C8   C7   C6   C11     0.00   0.0  0
 81O  CONST_08  C18  C19  C4   C15     0.00   0.0  0
 81O  CONST_09  C18  C17  C16  C15     0.00   0.0  0
 81O  CONST_10  C19  C4   C15  C16     0.00   0.0  0
 81O  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 81O  CONST_12  C4   C15  C16  C17     0.00   0.0  0
 81O  CONST_13  C4   C19  C18  C17     0.00   0.0  0
 81O  CONST_14  C6   C5   C45  C2    180.00   0.0  0
 81O  CONST_15  C41  C5   C45  C2      0.00   0.0  0
 81O  CONST_16  C41  N43  C44  C2      0.00   0.0  0
 81O  CONST_18  C5   C45  C2   C44     0.00   0.0  0
 81O  CONST_19  C5   C41  N43  C44     0.00   0.0  0
 81O  CONST_20  N43  C44  C2   C45     0.00   0.0  0
 81O  CONST_22  N43  C41  C5   C45     0.00   0.0  0
 81O  CONST_23  C8   C7   C6   C5    180.00   0.0  0
 81O  CONST_24  C9   C10  C11  C6      0.00   0.0  0
 81O  CONST_25  N43  C41  C5   C6    180.00   0.0  0
 81O  CONST_26  C9   C8   C7   C6      0.00   0.0  0
 81O  CONST_27  C5   C45  C2   C1    180.00   0.0  0
 81O  CONST_28  N43  C44  C2   C1    180.00   0.0  0
 81O  CONST_29  C12  C8   C9   C10   180.00   0.0  0
 81O  CONST_30  O33  C9   C10  C11   180.00   0.0  0
 81O  CONST_31  C6   C7   C8   C12   180.00   0.0  0
 81O  CONST_32  C16  C15  C4   C13   180.00   0.0  0
 81O  CONST_33  C18  C19  C4   C13   180.00   0.0  0
 81O  CONST_34  C20  C17  C16  C15   180.00   0.0  0
 81O  CONST_35  F29  C15  C16  C17   180.00   0.0  0
 81O  CONST_36  F29  C15  C4   C19   180.00   0.0  0
 81O  CONST_37  C20  C17  C18  C19   180.00   0.0  0
 81O  CONST_38  C46  C45  C5   C41   180.00   0.0  0
 81O  CONST_39  C45  C5   C41  C42   180.00   0.0  0
 81O  CONST_40  C6   C5   C41  C42     0.00   0.0  0
 81O  CONST_41  C44  N43  C41  C42   180.00   0.0  0
 81O  CONST_42  C46  C45  C2   C44   180.00   0.0  0
 81O  CONST_43  C6   C5   C45  C46     0.00   0.0  0
 81O  CONST_44  O33  C9   C8   C7    180.00   0.0  0
 81O  CONST_45  H24  C7   C6   C11   180.00   0.0  0
 81O  CONST_46  H7   C19  C4   C15   180.00   0.0  0
 81O  CONST_47  H6   C18  C17  C16   180.00   0.0  0
 81O  CONST_48  H7   C19  C18  C17   180.00   0.0  0
 81O  CONST_49  H5   C16  C17  C18   180.00   0.0  0
 81O  CONST_50  H5   C16  C15  C4    180.00   0.0  0
 81O  CONST_51  H6   C18  C19  C4    180.00   0.0  0
 81O  CONST_52  H20  C44  N43  C41   180.00   0.0  0
 81O  CONST_53  H20  C44  C2   C45   180.00   0.0  0
 81O  CONST_54  H2   C11  C6   C5      0.00   0.0  0
 81O  CONST_55  H24  C7   C6   C5      0.00   0.0  0
 81O  CONST_56  H1   C10  C11  C6    180.00   0.0  0
 81O  CONST_57  H2   C11  C6   C7    180.00   0.0  0
 81O  CONST_58  H1   C10  C9   C8    180.00   0.0  0
 81O  CONST_59  H2   C11  C10  C9    180.00   0.0  0
 81O  CONST_60  H24  C7   C8   C9    180.00   0.0  0
 81O  CONST_61  C4   C13  N27  C12   180.00   0.0  0
 81O  CONST_62  H25  N27  C13  C4      0.00   0.0  0
 81O  CONST_63  O28  C13  N27  C12     0.00   0.0  0
 81O  CONST_64  H25  N27  C13  O28   180.00   0.0  0
 81O  Var_01    C21  O33  C9   C10    10.99  30.0  2
 81O  Var_02    N27  C13  C4   C15    50.59  30.0  2
 81O  Var_03    O28  C13  C4   C15  -131.35  30.0  2
 81O  Var_04    F31  C20  C17  C16   130.92  30.0  2
 81O  Var_05    F32  C20  C17  C16    10.33  30.0  2
 81O  Var_06    F30  C20  C17  C16  -110.11  30.0  2
 81O  Var_07    F31  C20  C17  C18   -49.40  30.0  2
 81O  Var_08    F32  C20  C17  C18  -170.00  30.0  2
 81O  Var_09    F30  C20  C17  C18    69.56  30.0  2
 81O  Var_10    N27  C13  C4   C19  -134.27  30.0  2
 81O  Var_11    O28  C13  C4   C19    43.79  30.0  2
 81O  Var_12    C8   C9   O33  C21  -169.94  30.0  2
 81O  Var_13    O26  C1   C2   C44   -35.43  30.0  2
 81O  Var_14    O25  C1   C2   C44   142.64  30.0  2
 81O  Var_15    O26  C1   C2   C45   146.64  30.0  2
 81O  Var_16    O25  C1   C2   C45   -35.28  30.0  2
 81O  Var_17    N27  C12  C8   C7    112.90  30.0  2
 81O  Var_18    N27  C12  C8   C9    -66.63  30.0  2
 81O  Var_19    H21  C46  C45  C2     89.15  30.0  2
 81O  Var_20    H22  C46  C45  C2   -151.64  30.0  2
 81O  Var_21    H23  C46  C45  C2    -30.26  30.0  2
 81O  Var_22    H21  C46  C45  C5    -92.31  30.0  2
 81O  Var_23    H22  C46  C45  C5     26.90  30.0  2
 81O  Var_24    H23  C46  C45  C5    148.27  30.0  2
 81O  Var_25    H17  C42  C41  C5    172.98  30.0  2
 81O  Var_26    H18  C42  C41  C5    -66.97  30.0  2
 81O  Var_27    H19  C42  C41  C5     52.31  30.0  2
 81O  Var_28    H3   C12  C8   C7   -126.24  30.0  2
 81O  Var_29    H4   C12  C8   C7     -8.34  30.0  2
 81O  Var_30    H3   C12  C8   C9     54.24  30.0  2
 81O  Var_31    H4   C12  C8   C9    172.14  30.0  2
 81O  Var_32    H17  C42  C41  N43    -6.84  30.0  2
 81O  Var_33    H18  C42  C41  N43   113.20  30.0  2
 81O  Var_34    H19  C42  C41  N43  -127.51  30.0  2
 81O  Var_35    C8   C12  N27  C13   123.82  30.0  2
 81O  Var_36    C9   O33  C21  C22    74.89  30.0  1
 81O  Var_37    H25  N27  C12  C8    -53.92  30.0  3
 81O  Var_38    H8   C21  O33  C9    -50.76  30.0  3
 81O  Var_39    H9   C21  O33  C9   -165.73  30.0  3
 81O  Var_40    C24  C23  C22  C21   175.61  30.0  1
 81O  Var_41    O33  C21  C22  C23    57.11  30.0  3
 81O  Var_42    H3   C12  N27  C13     1.11  30.0  2
 81O  Var_43    H4   C12  N27  C13  -115.12  30.0  2
 81O  Var_44    H12  C23  C22  C21    53.75  30.0  1
 81O  Var_45    H13  C23  C22  C21   -62.49  30.0  1
 81O  Var_46    H14  C24  C23  C22   179.44  30.0  3
 81O  Var_47    H15  C24  C23  C22   -60.39  30.0  3
 81O  Var_48    H16  C24  C23  C22    59.41  30.0  3
 81O  Var_49    H8   C21  C22  C23  -177.32  30.0  3
 81O  Var_50    H9   C21  C22  C23   -59.23  30.0  3
 81O  Var_51    H10  C22  C23  C24   -59.55  30.0  3
 81O  Var_52    H11  C22  C23  C24    56.26  30.0  3
 81O  Var_53    H10  C22  C21  O33   -67.15  30.0  2
 81O  Var_54    H11  C22  C21  O33   178.04  30.0  2

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
 81O  plan-1  C10  0.020
 81O  plan-1  C11  0.020
 81O  plan-1  C12  0.020
 81O  plan-1  C5   0.020
 81O  plan-1  C6   0.020
 81O  plan-1  C7   0.020
 81O  plan-1  C8   0.020
 81O  plan-1  C9   0.020
 81O  plan-1  O33  0.020
 81O  plan-1  H1   0.020
 81O  plan-1  H2   0.020
 81O  plan-1  H24  0.020
 81O  plan-2  C13  0.020
 81O  plan-2  C15  0.020
 81O  plan-2  C16  0.020
 81O  plan-2  C17  0.020
 81O  plan-2  C18  0.020
 81O  plan-2  C19  0.020
 81O  plan-2  C20  0.020
 81O  plan-2  C4   0.020
 81O  plan-2  H5   0.020
 81O  plan-2  H6   0.020
 81O  plan-2  H7   0.020
 81O  plan-2  F29  0.020
 81O  plan-3  C1   0.020
 81O  plan-3  C2   0.020
 81O  plan-3  C41  0.020
 81O  plan-3  C42  0.020
 81O  plan-3  C44  0.020
 81O  plan-3  C45  0.020
 81O  plan-3  C46  0.020
 81O  plan-3  C5   0.020
 81O  plan-3  C6   0.020
 81O  plan-3  N43  0.020
 81O  plan-3  H20  0.020
 81O  plan-4  C12  0.020
 81O  plan-4  C13  0.020
 81O  plan-4  C4   0.020
 81O  plan-4  N27  0.020
 81O  plan-4  O28  0.020
 81O  plan-4  H25  0.020
 81O  plan-5  C1   0.020
 81O  plan-5  C2   0.020
 81O  plan-5  O25  0.020
 81O  plan-5  O26  0.020

