# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 02:24:31 2022
#   Inital geometry file: a 136 line input string
#   Ligand name: 1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1CCN2[C@H]3CCN(CCCC(=O)c4ccc(F)cc4)C[C@H]3c5cccc1c25
#
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
 92S  92S  "1-(4-fluorophenyl)-4-[(10~{R},15~{S})-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5,7,9(16)-trien-12-yl]butan-1-one"
  ligand  57  29  .  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 (reasonable std)
;

data_comp_92S
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
 92S  N1   N  NT    0  -0.427  -26.5035  -13.2955  143.2995
 92S  N3   N  NT    0  -0.513  -28.7011  -16.0476  148.5620
 92S  C4   C  CH2   0  -0.250  -27.0958  -13.2588  141.9730
 92S  C5   C  CH2   0  -0.440  -27.3893  -11.8508  141.4734
 92S  C6   C  CH2   0  -0.589  -27.9534  -11.8927  140.0620
 92S  C7   C  C     0   0.382  -28.2945  -10.5378  139.4944
 92S  C8   C  CR6   0  -0.020  -28.8839  -10.4719  138.1267
 92S  C10  C  CR16  0  -0.394  -29.6394  -11.5147  136.0775
 92S  C13  C  CR16  0  -0.243  -29.2455   -9.2268  137.6074
 92S  C15  C  CR15  0  -0.345  -26.8251  -12.8487  145.7195
 92S  C17  C  CR16  0  -0.381  -28.8147  -12.0231  147.2731
 92S  C20  C  CR6   0   0.332  -28.8312  -14.7342  148.1436
 92S  C21  C  CR56  0   0.304  -27.9488  -14.2599  147.1720
 92S  C22  C  CH2   0  -0.304  -26.6272  -16.2284  147.2493
 92S  C24  C  CH3   0  -0.532  -29.7999  -16.6703  149.2551
 92S  C1   C  CR15  0  -0.057  -25.9810  -14.0959  146.0523
 92S  C2   C  CH2   0  -0.463  -25.1588  -14.5915  144.8780
 92S  C3   C  CH2   0  -0.278  -25.9454  -14.6083  143.5806
 92S  O1   O  O     0  -0.393  -28.1022   -9.5196  140.1248
 92S  C9   C  CR16  0  -0.275  -29.0900  -11.6094  137.3460
 92S  C11  C  CR6   0   0.536  -29.9835  -10.2646  135.6003
 92S  F1   F  F     0  -0.305  -30.5130  -10.1630  134.3764
 92S  C12  C  CR16  0  -0.397  -29.7977   -9.1132  136.3448
 92S  C14  C  CH2   0  -0.260  -27.4642  -12.9439  144.3292
 92S  C16  C  CR56  0   0.032  -27.9028  -12.9380  146.7700
 92S  C18  C  CR16  0  -0.267  -29.7404  -12.4786  148.2081
 92S  C19  C  CR16  0  -0.378  -29.7563  -13.8067  148.6362
 92S  N2   N  NR5   0  -0.499  -26.9954  -15.0356  146.5275
 92S  C23  C  CH2   0  -0.301  -27.9036  -16.9174  147.7159
 92S  H2   H  HCH2  0   0.187  -28.0168  -13.8670  141.9275
 92S  H3   H  HCH2  0   0.227  -26.3888  -13.7268  141.2820
 92S  H4   H  HCH2  0   0.229  -26.4678  -11.2654  141.4962
 92S  H5   H  HCH2  0   0.233  -28.1005  -11.3477  142.1309
 92S  H6   H  HCH2  0   0.272  -28.8545  -12.5151  140.0316
 92S  H7   H  HCH2  0   0.272  -27.2456  -12.3815  139.3832
 92S  H8   H  HCR6  0   0.287  -29.7964  -12.3976  135.4721
 92S  H9   H  HCR6  0   0.271  -29.0961   -8.3333  138.1981
 92S  H10  H  HCR5  0   0.253  -26.2182  -11.9433  145.7818
 92S  H11  H  HCR6  0   0.234  -28.8049  -10.9862  146.9608
 92S  H12  H  HCH2  0   0.247  -26.0772  -16.9102  146.5986
 92S  H13  H  HCH2  0   0.217  -25.9828  -16.0042  148.1121
 92S  H14  H  HCH3  0   0.241  -30.0681  -16.1065  150.1490
 92S  H15  H  HCH3  0   0.216  -30.6997  -16.7718  148.6358
 92S  H16  H  HCH3  0   0.246  -29.4993  -17.6649  149.5809
 92S  H17  H  HCR5  0   0.230  -25.3027  -13.8490  146.8862
 92S  H18  H  HCH2  0   0.242  -24.7530  -15.5851  145.0841
 92S  H19  H  HCH2  0   0.231  -24.2998  -13.9253  144.7650
 92S  H20  H  HCH2  0   0.188  -26.7332  -15.3799  143.6299
 92S  H21  H  HCH2  0   0.235  -25.2796  -14.8890  142.7616
 92S  H22  H  HCR6  0   0.276  -28.8228  -12.5906  137.7146
 92S  H23  H  HCR6  0   0.285  -30.0795   -8.1487  135.9436
 92S  H24  H  HCH2  0   0.246  -27.9134  -11.9759  144.1018
 92S  H25  H  HCH2  0   0.195  -28.2949  -13.6723  144.3529
 92S  H26  H  HCR6  0   0.237  -30.4678  -11.7923  148.6230
 92S  H27  H  HCR6  0   0.253  -30.4902  -14.1047  149.3736
 92S  H28  H  HCH2  0   0.224  -28.4671  -17.2614  146.8375
 92S  H29  H  HCH2  0   0.248  -27.6338  -17.8041  148.2917

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
 92S  F1   C11  single    1.337  0.020  1.337
 92S  C11  C10  aromatic  1.382  0.020  1.382
 92S  C11  C12  aromatic  1.384  0.020  1.384
 92S  C10  C9   aromatic  1.386  0.020  1.386
 92S  C12  C13  aromatic  1.383  0.020  1.383
 92S  C9   C8   aromatic  1.395  0.020  1.395
 92S  C13  C8   aromatic  1.397  0.020  1.397
 92S  C8   C7   single    1.491  0.020  1.491
 92S  C7   C6   single    1.508  0.020  1.508
 92S  C7   O1   double    1.213  0.020  1.213
 92S  C6   C5   single    1.521  0.020  1.521
 92S  C5   C4   single    1.523  0.020  1.523
 92S  C4   N1   single    1.453  0.020  1.453
 92S  N1   C3   single    1.454  0.020  1.454
 92S  N1   C14  single    1.451  0.020  1.451
 92S  C3   C2   single    1.517  0.020  1.517
 92S  C14  C15  single    1.533  0.020  1.533
 92S  C2   C1   single    1.517  0.020  1.517
 92S  C15  C1   single    1.542  0.020  1.542
 92S  C15  C16  single    1.508  0.020  1.508
 92S  C1   N2   single    1.462  0.020  1.462
 92S  N2   C21  single    1.388  0.020  1.388
 92S  N2   C22  single    1.442  0.020  1.442
 92S  C16  C17  aromatic  1.386  0.020  1.386
 92S  C16  C21  aromatic  1.382  0.020  1.382
 92S  C17  C18  aromatic  1.392  0.020  1.392
 92S  C21  C20  aromatic  1.396  0.020  1.396
 92S  C22  C23  single    1.524  0.020  1.524
 92S  C18  C19  aromatic  1.396  0.020  1.396
 92S  C23  N3   single    1.452  0.020  1.452
 92S  C20  C19  aromatic  1.400  0.020  1.400
 92S  C20  N3   single    1.385  0.020  1.385
 92S  N3   C24  single    1.441  0.020  1.441
 92S  C4   H2   single    0.970  0.020  1.090
 92S  C4   H3   single    0.970  0.020  1.090
 92S  C5   H4   single    0.970  0.020  1.090
 92S  C5   H5   single    0.970  0.020  1.090
 92S  C6   H6   single    0.970  0.020  1.090
 92S  C6   H7   single    0.970  0.020  1.090
 92S  C10  H8   single    0.930  0.020  1.080
 92S  C13  H9   single    0.930  0.020  1.080
 92S  C15  H10  single    0.970  0.020  1.090
 92S  C17  H11  single    0.930  0.020  1.080
 92S  C22  H12  single    0.970  0.020  1.090
 92S  C22  H13  single    0.970  0.020  1.090
 92S  C24  H14  single    0.970  0.020  1.090
 92S  C24  H15  single    0.970  0.020  1.090
 92S  C24  H16  single    0.970  0.020  1.090
 92S  C1   H17  single    0.970  0.020  1.090
 92S  C2   H18  single    0.970  0.020  1.090
 92S  C2   H19  single    0.970  0.020  1.090
 92S  C3   H20  single    0.970  0.020  1.090
 92S  C3   H21  single    0.970  0.020  1.090
 92S  C9   H22  single    0.930  0.020  1.080
 92S  C12  H23  single    0.930  0.020  1.080
 92S  C14  H24  single    0.970  0.020  1.090
 92S  C14  H25  single    0.970  0.020  1.090
 92S  C18  H26  single    0.930  0.020  1.080
 92S  C19  H27  single    0.930  0.020  1.080
 92S  C23  H28  single    0.970  0.020  1.090
 92S  C23  H29  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
 92S  C14  N1   C3   109.61  3.000
 92S  C14  N1   C4   111.82  3.000
 92S  C3   N1   C4   110.84  3.000
 92S  C23  N3   C24  116.12  3.000
 92S  C24  N3   C20  118.93  3.000
 92S  C23  N3   C20  116.34  3.000
 92S  H3   C4   H2   106.10  3.000
 92S  H3   C4   C5   108.24  3.000
 92S  H2   C4   C5   109.57  3.000
 92S  H3   C4   N1   107.60  3.000
 92S  H2   C4   N1   111.32  3.000
 92S  C5   C4   N1   113.67  3.000
 92S  H5   C5   H4   106.87  3.000
 92S  H5   C5   C6   109.28  3.000
 92S  H4   C5   C6   110.31  3.000
 92S  H5   C5   C4   110.75  3.000
 92S  H4   C5   C4   109.04  3.000
 92S  C6   C5   C4   110.53  3.000
 92S  H7   C6   H6   105.11  3.000
 92S  H7   C6   C7   108.28  3.000
 92S  H6   C6   C7   108.30  3.000
 92S  H7   C6   C5   110.34  3.000
 92S  H6   C6   C5   110.28  3.000
 92S  C7   C6   C5   114.11  3.000
 92S  O1   C7   C8   120.16  3.000
 92S  O1   C7   C6   121.52  3.000
 92S  C8   C7   C6   118.33  3.000
 92S  C9   C8   C13  118.73  3.000
 92S  C13  C8   C7   118.88  3.000
 92S  C9   C8   C7   122.39  3.000
 92S  H8   C10  C11  120.59  3.000
 92S  H8   C10  C9   120.93  3.000
 92S  C11  C10  C9   118.48  3.000
 92S  H9   C13  C12  119.08  3.000
 92S  H9   C13  C8   119.85  3.000
 92S  C12  C13  C8   121.08  3.000
 92S  H10  C15  C16  114.00  3.000
 92S  H10  C15  C14  109.57  3.000
 92S  C16  C15  C14  109.29  3.000
 92S  H10  C15  C1   110.73  3.000
 92S  C16  C15  C1   101.13  3.000
 92S  C14  C15  C1   111.94  3.000
 92S  H11  C17  C18  120.86  3.000
 92S  H11  C17  C16  121.42  3.000
 92S  C18  C17  C16  117.72  3.000
 92S  C19  C20  C21  115.96  3.000
 92S  C19  C20  N3   125.76  3.000
 92S  C21  C20  N3   118.25  3.000
 92S  N2   C21  C16  112.12  3.000
 92S  C16  C21  C20  123.26  3.000
 92S  N2   C21  C20  124.59  3.000
 92S  H13  C22  H12  107.45  3.000
 92S  H13  C22  C23  110.05  3.000
 92S  H12  C22  C23  108.80  3.000
 92S  H13  C22  N2   111.94  3.000
 92S  H12  C22  N2   110.30  3.000
 92S  C23  C22  N2   108.26  3.000
 92S  H16  C24  H15  108.11  3.000
 92S  H16  C24  H14  107.15  3.000
 92S  H15  C24  H14  107.99  3.000
 92S  H16  C24  N3   109.16  3.000
 92S  H15  C24  N3   113.20  3.000
 92S  H14  C24  N3   111.01  3.000
 92S  H17  C1   N2   108.95  3.000
 92S  H17  C1   C2   108.98  3.000
 92S  N2   C1   C2   114.69  3.000
 92S  H17  C1   C15  108.59  3.000
 92S  N2   C1   C15  102.13  3.000
 92S  C2   C1   C15  113.19  3.000
 92S  H19  C2   H18  106.37  3.000
 92S  H19  C2   C3   109.02  3.000
 92S  H18  C2   C3   110.10  3.000
 92S  H19  C2   C1   107.87  3.000
 92S  H18  C2   C1   110.63  3.000
 92S  C3   C2   C1   112.62  3.000
 92S  H21  C3   H20  106.79  3.000
 92S  H21  C3   C2   109.14  3.000
 92S  H20  C3   C2   109.85  3.000
 92S  H21  C3   N1   108.73  3.000
 92S  H20  C3   N1   111.46  3.000
 92S  C2   C3   N1   110.75  3.000
 92S  H22  C9   C10  118.16  3.000
 92S  H22  C9   C8   120.83  3.000
 92S  C10  C9   C8   121.01  3.000
 92S  C12  C11  F1   118.84  3.000
 92S  C12  C11  C10  122.25  3.000
 92S  F1   C11  C10  118.91  3.000
 92S  H23  C12  C11  120.49  3.000
 92S  H23  C12  C13  121.06  3.000
 92S  C11  C12  C13  118.46  3.000
 92S  H25  C14  H24  106.24  3.000
 92S  H25  C14  C15  109.56  3.000
 92S  H24  C14  C15  107.79  3.000
 92S  H25  C14  N1   110.68  3.000
 92S  H24  C14  N1   109.85  3.000
 92S  C15  C14  N1   112.49  3.000
 92S  C21  C16  C17  120.24  3.000
 92S  C21  C16  C15  106.44  3.000
 92S  C17  C16  C15  133.16  3.000
 92S  H26  C18  C19  118.55  3.000
 92S  H26  C18  C17  119.78  3.000
 92S  C19  C18  C17  121.67  3.000
 92S  H27  C19  C18  118.61  3.000
 92S  H27  C19  C20  120.37  3.000
 92S  C18  C19  C20  121.01  3.000
 92S  C1   N2   C22  121.14  3.000
 92S  C22  N2   C21  113.91  3.000
 92S  C1   N2   C21  105.57  3.000
 92S  H29  C23  H28  107.11  3.000
 92S  H29  C23  C22  108.78  3.000
 92S  H28  C23  C22  109.05  3.000
 92S  H29  C23  N3   108.37  3.000
 92S  H28  C23  N3   111.82  3.000
 92S  C22  C23  N3   111.57  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
 92S  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 92S  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 92S  CONST_03  C13  C12  C11  C10     0.00   0.0  0
 92S  CONST_04  C13  C8   C9   C10     0.00   0.0  0
 92S  CONST_05  C20  C21  C16  C17     0.00   0.0  0
 92S  CONST_06  C20  C19  C18  C17     0.00   0.0  0
 92S  CONST_07  C18  C17  C16  C21     0.00   0.0  0
 92S  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 92S  CONST_09  C12  C11  C10  C9      0.00   0.0  0
 92S  CONST_10  C12  C13  C8   C9      0.00   0.0  0
 92S  CONST_11  C19  C18  C17  C16     0.00   0.0  0
 92S  CONST_12  C19  C20  C21  C16     0.00   0.0  0
 92S  CONST_13  C10  C9   C8   C7    180.00   0.0  0
 92S  CONST_14  C12  C13  C8   C7    180.00   0.0  0
 92S  CONST_15  F1   C11  C12  C13   180.00   0.0  0
 92S  CONST_16  F1   C11  C10  C9    180.00   0.0  0
 92S  CONST_17  H27  C19  C20  N3      0.00   0.0  0
 92S  CONST_18  H8   C10  C9   C8    180.00   0.0  0
 92S  CONST_19  H23  C12  C13  C8    180.00   0.0  0
 92S  CONST_20  H23  C12  C11  C10   180.00   0.0  0
 92S  CONST_21  H22  C9   C8   C13   180.00   0.0  0
 92S  CONST_22  H11  C17  C16  C15     0.00   0.0  0
 92S  CONST_23  H27  C19  C18  C17   180.00   0.0  0
 92S  CONST_24  H26  C18  C19  C20   180.00   0.0  0
 92S  CONST_25  H11  C17  C16  C21   180.00   0.0  0
 92S  CONST_26  H27  C19  C20  C21   180.00   0.0  0
 92S  CONST_27  H9   C13  C8   C9    180.00   0.0  0
 92S  CONST_28  H22  C9   C10  C11   180.00   0.0  0
 92S  CONST_29  H9   C13  C12  C11   180.00   0.0  0
 92S  CONST_30  H8   C10  C11  C12   180.00   0.0  0
 92S  CONST_31  H26  C18  C17  C16   180.00   0.0  0
 92S  CONST_32  H11  C17  C18  C19   180.00   0.0  0
 92S  Var_01    C1   C2   C3   N1     55.44  30.0  1
 92S  Var_02    N2   C22  C23  N3    -58.66  30.0  1
 92S  Var_03    C3   N1   C14  C15    62.08  30.0  1
 92S  Var_04    C1   N2   C21  C20  -157.19  30.0  1
 92S  Var_05    C22  N2   C21  C20   -21.90  30.0  1
 92S  Var_06    C22  C23  N3   C20    43.36  30.0  1
 92S  Var_07    C23  C22  N2   C21    47.01  30.0  1
 92S  Var_08    C23  N3   C20  C21   -15.84  30.0  1
 92S  Var_09    C16  C21  N2   C22   156.29  30.0  1
 92S  Var_10    C16  C21  N2   C1     21.00  30.0  1
 92S  Var_11    C23  C22  N2   C1    174.66  30.0  1
 92S  Var_12    C14  N1   C3   C2    -64.08  30.0  1
 92S  Var_13    C23  N3   C20  C19   166.06  30.0  1
 92S  Var_14    C2   C3   N1   C4    172.02  30.0  1
 92S  Var_15    C15  C14  N1   C4   -174.60  30.0  1
 92S  Var_16    C24  N3   C20  C21  -162.46  30.0  1
 92S  Var_17    C24  N3   C23  C22  -169.07  30.0  1
 92S  Var_18    C19  C20  N3   C24    19.44  30.0  1
 92S  Var_19    H18  C2   C3   N1    179.42  30.0  1
 92S  Var_20    H19  C2   C3   N1    -64.25  30.0  1
 92S  Var_21    H12  C22  C23  N3   -178.56  30.0  1
 92S  Var_22    H13  C22  C23  N3     63.97  30.0  1
 92S  Var_23    H28  C23  N3   C20   -79.07  30.0  1
 92S  Var_24    H29  C23  N3   C20   163.10  30.0  1
 92S  Var_25    H12  C22  N2   C21   165.95  30.0  1
 92S  Var_26    H13  C22  N2   C21   -74.47  30.0  1
 92S  Var_27    H20  C3   C2   C1    -68.12  30.0  1
 92S  Var_28    H21  C3   C2   C1    175.11  30.0  1
 92S  Var_29    H12  C22  N2   C1    -66.40  30.0  1
 92S  Var_30    H13  C22  N2   C1     53.18  30.0  1
 92S  Var_31    H24  C14  N1   C3   -177.86  30.0  1
 92S  Var_32    H25  C14  N1   C3    -60.85  30.0  1
 92S  Var_33    H20  C3   N1   C14    58.55  30.0  1
 92S  Var_34    H21  C3   N1   C14   176.00  30.0  1
 92S  Var_35    H28  C23  C22  N2     65.35  30.0  1
 92S  Var_36    H29  C23  C22  N2   -178.15  30.0  1
 92S  Var_37    C3   N1   C4   C5   -165.75  30.0  3
 92S  Var_38    C14  N1   C4   C5     71.63  30.0  3
 92S  Var_39    C9   C8   C7   C6     -2.00  30.0  2
 92S  Var_40    C13  C8   C7   C6    177.89  30.0  2
 92S  Var_41    O1   C7   C8   C13    -1.95  30.0  2
 92S  Var_42    C9   C8   C7   O1    178.15  30.0  2
 92S  Var_43    H20  C3   N1   C4    -65.35  30.0  1
 92S  Var_44    H21  C3   N1   C4     52.10  30.0  1
 92S  Var_45    H24  C14  N1   C4    -54.53  30.0  1
 92S  Var_46    H25  C14  N1   C4     62.47  30.0  1
 92S  Var_47    H14  C24  N3   C20   -57.48  30.0  3
 92S  Var_48    H15  C24  N3   C20    64.17  30.0  3
 92S  Var_49    H16  C24  N3   C20  -175.37  30.0  3
 92S  Var_50    H28  C23  N3   C24    68.50  30.0  1
 92S  Var_51    H29  C23  N3   C24   -49.34  30.0  1
 92S  Var_52    H2   C4   N1   C3     69.95  30.0  2
 92S  Var_53    H3   C4   N1   C3    -45.91  30.0  2
 92S  Var_54    H2   C4   N1   C14   -52.67  30.0  2
 92S  Var_55    H3   C4   N1   C14  -168.53  30.0  2
 92S  Var_56    H14  C24  N3   C23   155.83  30.0  3
 92S  Var_57    H15  C24  N3   C23   -82.52  30.0  3
 92S  Var_58    H16  C24  N3   C23    37.94  30.0  3
 92S  Var_59    C6   C5   C4   N1    177.72  30.0  2
 92S  Var_60    C8   C7   C6   C5   -178.63  30.0  1
 92S  Var_61    H4   C5   C4   N1     56.29  30.0  2
 92S  Var_62    H5   C5   C4   N1    -61.03  30.0  2
 92S  Var_63    H6   C6   C7   C8    -55.41  30.0  3
 92S  Var_64    H7   C6   C7   C8     58.07  30.0  3
 92S  Var_65    C7   C6   C5   C4    179.08  30.0  2
 92S  Var_66    O1   C7   C6   C5      1.21  30.0  1
 92S  Var_67    H6   C6   C5   C4     56.94  30.0  2
 92S  Var_68    H7   C6   C5   C4    -58.74  30.0  2
 92S  Var_69    H2   C4   C5   C6    -57.04  30.0  3
 92S  Var_70    H3   C4   C5   C6     58.25  30.0  3
 92S  Var_71    H4   C5   C6   C7    -60.25  30.0  3
 92S  Var_72    H5   C5   C6   C7     56.96  30.0  3
 92S  Var_73    H6   C6   C7   O1    124.44  30.0  3
 92S  Var_74    H7   C6   C7   O1   -122.09  30.0  3

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
 92S  chir_01  C15  C14  C1   C16  positiv
 92S  chir_02  C1   N2   C15  C2   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
 92S  plan-1  C7   0.020
 92S  plan-1  C8   0.020
 92S  plan-1  C10  0.020
 92S  plan-1  C13  0.020
 92S  plan-1  C9   0.020
 92S  plan-1  C11  0.020
 92S  plan-1  F1   0.020
 92S  plan-1  C12  0.020
 92S  plan-1  H8   0.020
 92S  plan-1  H9   0.020
 92S  plan-1  H22  0.020
 92S  plan-1  H23  0.020
 92S  plan-2  N3   0.020
 92S  plan-2  C15  0.020
 92S  plan-2  C17  0.020
 92S  plan-2  C20  0.020
 92S  plan-2  C21  0.020
 92S  plan-2  C16  0.020
 92S  plan-2  C18  0.020
 92S  plan-2  C19  0.020
 92S  plan-2  N2   0.020
 92S  plan-2  H11  0.020
 92S  plan-2  H26  0.020
 92S  plan-2  H27  0.020
 92S  plan-3  C6   0.020
 92S  plan-3  C7   0.020
 92S  plan-3  C8   0.020
 92S  plan-3  O1   0.020

