# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 18:03:13 2022
#   Inital geometry file: a 137 line input string
#   Ligand name: (10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COc1ccccc1CCCN2CC[C@H]3[C@@H](C2)c4cccc5N(C)CCN3c45
#
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
 93F  93F  "(10~{R},15~{S})-12-[3-(2-methoxyphenyl)propyl]-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-triene"
  ligand  59  28  .  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_93F
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
 93F  N1   N  NT    0  -0.426  -26.8664  -12.8678  142.6058
 93F  N3   N  NT    0  -0.516  -28.3027  -15.2821  148.3191
 93F  C4   C  CH2   0  -0.253  -27.5884  -12.8136  141.3453
 93F  C5   C  CH2   0  -0.478  -27.7878  -11.3873  140.8432
 93F  C6   C  CH2   0  -0.260  -27.6955  -12.4741  143.7288
 93F  C7   C  CH1   0  -0.345  -26.8734  -12.3094  145.0112
 93F  C8   C  CR6   0   0.034  -27.7902  -12.3204  146.2072
 93F  C10  C  CR16  0  -0.267  -29.3835  -11.7367  147.8731
 93F  C13  C  CR6   0   0.300  -27.7815  -13.6115  146.6995
 93F  C15  C  CH2   0  -0.299  -27.6463  -16.2238  147.4313
 93F  C17  C  CH2   0  -0.477  -28.4751  -11.3100  139.4837
 93F  C20  C  CR16  0  -0.271  -32.0903  -12.0392  140.5319
 93F  C21  C  CR16  0  -0.255  -32.7150  -12.0953  139.3000
 93F  C22  C  CR16  0  -0.383  -31.9814  -11.9014  138.1345
 93F  C24  C  CH3   0  -0.433  -30.4279  -11.4625  135.8434
 93F  C1   C  CH1   0  -0.057  -25.9994  -13.5507  145.2924
 93F  C2   C  CH2   0  -0.461  -25.3611  -14.1364  144.0460
 93F  C3   C  CH2   0  -0.279  -26.3103  -14.1853  142.8608
 93F  C9   C  CR16  0  -0.381  -28.6089  -11.3590  146.7798
 93F  C11  C  CR16  0  -0.380  -29.3369  -13.0318  148.3917
 93F  C12  C  CR6   0   0.338  -28.5014  -14.0042  147.8295
 93F  N2   N  NT    0  -0.498  -26.9379  -14.4423  145.9742
 93F  C14  C  CH2   0  -0.304  -26.4617  -15.5828  146.7176
 93F  C16  C  CH3   0  -0.531  -29.2403  -15.8309  149.2642
 93F  C18  C  CR6   0   0.012  -29.9564  -11.6015  139.4507
 93F  C19  C  CR16  0  -0.302  -30.7215  -11.7915  140.5927
 93F  C23  C  CR6   0   0.356  -30.6145  -11.6538  138.2072
 93F  H2   H  HCH2  0   0.194  -28.5507  -13.3482  141.4071
 93F  H3   H  HCH2  0   0.228  -26.9956  -13.3483  140.5977
 93F  H4   H  HCH2  0   0.238  -26.8010  -10.9284  140.7475
 93F  H5   H  HCH2  0   0.228  -28.3288  -10.7777  141.5714
 93F  H6   H  HCH2  0   0.245  -28.1879  -11.5239  143.5152
 93F  H7   H  HCH2  0   0.197  -28.4981  -13.2131  143.8993
 93F  H8   H  HCH1  0   0.252  -26.2575  -11.4111  144.9358
 93F  H9   H  HCR6  0   0.237  -30.0367  -11.0135  148.3448
 93F  H10  H  HCH2  0   0.224  -28.3398  -16.6361  146.6854
 93F  H11  H  HCH2  0   0.248  -27.2834  -17.0620  148.0279
 93F  H12  H  HCH2  0   0.235  -27.9594  -11.9846  138.7929
 93F  H13  H  HCH2  0   0.250  -28.3127  -10.3083  139.0736
 93F  H15  H  HCR6  0   0.251  -33.7779  -12.2879  139.2302
 93F  H16  H  HCR6  0   0.273  -32.4913  -11.9442  137.1814
 93F  H17  H  HCH3  0   0.257  -29.6287  -11.2677  135.1322
 93F  H18  H  HCH3  0   0.226  -30.8752  -12.4329  135.6112
 93F  H19  H  HCH3  0   0.226  -31.1922  -10.6886  135.7319
 93F  H20  H  HCH1  0   0.229  -25.2035  -13.2632  145.9996
 93F  H21  H  HCH2  0   0.241  -24.9619  -15.1329  144.2517
 93F  H22  H  HCH2  0   0.230  -24.5046  -13.5112  143.7813
 93F  H23  H  HCH2  0   0.188  -27.1012  -14.9348  143.0386
 93F  H24  H  HCH2  0   0.235  -25.7592  -14.5141  141.9769
 93F  H25  H  HCR6  0   0.233  -28.6396  -10.3453  146.4002
 93F  H26  H  HCR6  0   0.253  -29.9467  -13.2663  149.2542
 93F  H27  H  HCH2  0   0.246  -26.0183  -16.3161  146.0420
 93F  H28  H  HCH2  0   0.217  -25.6917  -15.3048  147.4528
 93F  H29  H  HCH3  0   0.241  -29.3525  -15.1749  150.1276
 93F  H30  H  HCH3  0   0.217  -30.2365  -16.0042  148.8381
 93F  H31  H  HCH3  0   0.246  -28.8614  -16.7834  149.6323
 93F  H32  H  HCR6  0   0.250  -30.2491  -11.7470  141.5656
 93F  H14  H  HCR6  0   0.245  -32.6543  -12.1861  141.4435
 93F  O1   O  O2    0  -0.464  -29.8374  -11.4431  137.1250

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
 93F  C24  O1   single    1.411  0.020  1.411
 93F  O1   C23  single    1.349  0.020  1.349
 93F  C23  C22  aromatic  1.391  0.020  1.391
 93F  C23  C18  aromatic  1.408  0.020  1.408
 93F  C22  C21  aromatic  1.391  0.020  1.391
 93F  C17  C18  single    1.510  0.020  1.510
 93F  C17  C5   single    1.525  0.020  1.525
 93F  C18  C19  aromatic  1.388  0.020  1.388
 93F  C21  C20  aromatic  1.382  0.020  1.382
 93F  C5   C4   single    1.525  0.020  1.525
 93F  C19  C20  aromatic  1.392  0.020  1.392
 93F  C4   N1   single    1.454  0.020  1.454
 93F  N1   C3   single    1.453  0.020  1.453
 93F  N1   C6   single    1.450  0.020  1.450
 93F  C3   C2   single    1.519  0.020  1.519
 93F  C6   C7   single    1.532  0.020  1.532
 93F  C2   C1   single    1.518  0.020  1.518
 93F  C7   C1   single    1.544  0.020  1.544
 93F  C7   C8   single    1.507  0.020  1.507
 93F  C1   N2   single    1.463  0.020  1.463
 93F  N2   C13  single    1.388  0.020  1.388
 93F  N2   C14  single    1.442  0.020  1.442
 93F  C8   C9   aromatic  1.387  0.020  1.387
 93F  C8   C13  aromatic  1.382  0.020  1.382
 93F  C9   C10  aromatic  1.392  0.020  1.392
 93F  C13  C12  aromatic  1.396  0.020  1.396
 93F  C14  C15  single    1.524  0.020  1.524
 93F  C15  N3   single    1.451  0.020  1.451
 93F  C10  C11  aromatic  1.396  0.020  1.396
 93F  C12  C11  aromatic  1.400  0.020  1.400
 93F  C12  N3   single    1.383  0.020  1.383
 93F  N3   C16  single    1.440  0.020  1.440
 93F  C4   H2   single    0.970  0.020  1.090
 93F  C4   H3   single    0.970  0.020  1.090
 93F  C5   H4   single    0.970  0.020  1.090
 93F  C5   H5   single    0.970  0.020  1.090
 93F  C6   H6   single    0.970  0.020  1.090
 93F  C6   H7   single    0.970  0.020  1.090
 93F  C7   H8   single    0.970  0.020  1.090
 93F  C10  H9   single    0.930  0.020  1.080
 93F  C15  H10  single    0.970  0.020  1.090
 93F  C15  H11  single    0.970  0.020  1.090
 93F  C17  H12  single    0.970  0.020  1.090
 93F  C17  H13  single    0.970  0.020  1.090
 93F  C20  H14  single    0.930  0.020  1.080
 93F  C21  H15  single    0.930  0.020  1.080
 93F  C22  H16  single    0.930  0.020  1.080
 93F  C24  H17  single    0.970  0.020  1.090
 93F  C24  H18  single    0.970  0.020  1.090
 93F  C24  H19  single    0.970  0.020  1.090
 93F  C1   H20  single    0.970  0.020  1.090
 93F  C2   H21  single    0.970  0.020  1.090
 93F  C2   H22  single    0.970  0.020  1.090
 93F  C3   H23  single    0.970  0.020  1.090
 93F  C3   H24  single    0.970  0.020  1.090
 93F  C9   H25  single    0.930  0.020  1.080
 93F  C11  H26  single    0.930  0.020  1.080
 93F  C14  H27  single    0.970  0.020  1.090
 93F  C14  H28  single    0.970  0.020  1.090
 93F  C16  H29  single    0.970  0.020  1.090
 93F  C16  H30  single    0.970  0.020  1.090
 93F  C16  H31  single    0.970  0.020  1.090
 93F  C19  H32  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
 93F  C3   N1   C6   109.22  3.000
 93F  C6   N1   C4   112.17  3.000
 93F  C3   N1   C4   112.09  3.000
 93F  C16  N3   C12  119.41  3.000
 93F  C16  N3   C15  116.66  3.000
 93F  C12  N3   C15  116.61  3.000
 93F  H3   C4   H2   105.92  3.000
 93F  H3   C4   C5   107.64  3.000
 93F  H2   C4   C5   110.96  3.000
 93F  H3   C4   N1   107.78  3.000
 93F  H2   C4   N1   111.52  3.000
 93F  C5   C4   N1   112.66  3.000
 93F  H5   C5   H4   105.73  3.000
 93F  H5   C5   C17  110.03  3.000
 93F  H4   C5   C17  107.92  3.000
 93F  H5   C5   C4   111.53  3.000
 93F  H4   C5   C4   107.67  3.000
 93F  C17  C5   C4   113.56  3.000
 93F  H7   C6   H6   106.56  3.000
 93F  H7   C6   C7   109.43  3.000
 93F  H6   C6   C7   108.20  3.000
 93F  H7   C6   N1   110.70  3.000
 93F  H6   C6   N1   110.04  3.000
 93F  C7   C6   N1   111.74  3.000
 93F  H8   C7   C1   110.78  3.000
 93F  H8   C7   C8   113.83  3.000
 93F  C1   C7   C8   101.19  3.000
 93F  H8   C7   C6   109.47  3.000
 93F  C8   C7   C6   109.70  3.000
 93F  C1   C7   C6   111.70  3.000
 93F  C9   C8   C13  120.30  3.000
 93F  C13  C8   C7   106.60  3.000
 93F  C9   C8   C7   132.99  3.000
 93F  H9   C10  C11  118.56  3.000
 93F  H9   C10  C9   119.78  3.000
 93F  C11  C10  C9   121.66  3.000
 93F  N2   C13  C12  124.59  3.000
 93F  C12  C13  C8   123.23  3.000
 93F  N2   C13  C8   112.13  3.000
 93F  H11  C15  H10  107.03  3.000
 93F  H11  C15  C14  108.70  3.000
 93F  H10  C15  C14  109.30  3.000
 93F  H11  C15  N3   108.33  3.000
 93F  H10  C15  N3   111.92  3.000
 93F  C14  C15  N3   111.42  3.000
 93F  H13  C17  H12  104.93  3.000
 93F  H13  C17  C18  108.31  3.000
 93F  H12  C17  C18  109.23  3.000
 93F  H13  C17  C5   108.27  3.000
 93F  H12  C17  C5   108.59  3.000
 93F  C18  C17  C5   116.85  3.000
 93F  H14  C20  C19  119.99  3.000
 93F  H14  C20  C21  120.65  3.000
 93F  C19  C20  C21  119.36  3.000
 93F  H15  C21  C22  119.25  3.000
 93F  H15  C21  C20  120.56  3.000
 93F  C22  C21  C20  120.19  3.000
 93F  H16  C22  C23  121.08  3.000
 93F  H16  C22  C21  118.96  3.000
 93F  C23  C22  C21  119.96  3.000
 93F  H19  C24  H18  108.70  3.000
 93F  H19  C24  H17  108.67  3.000
 93F  H18  C24  H17  108.70  3.000
 93F  H19  C24  O1   112.05  3.000
 93F  H18  C24  O1   112.10  3.000
 93F  H17  C24  O1   106.50  3.000
 93F  H20  C1   N2   108.85  3.000
 93F  H20  C1   C2   108.89  3.000
 93F  N2   C1   C2   114.66  3.000
 93F  H20  C1   C7   108.41  3.000
 93F  N2   C1   C7   102.22  3.000
 93F  C2   C1   C7   113.50  3.000
 93F  H22  C2   H21  106.31  3.000
 93F  H22  C2   C3   108.61  3.000
 93F  H21  C2   C3   110.22  3.000
 93F  H22  C2   C1   107.92  3.000
 93F  H21  C2   C1   110.54  3.000
 93F  C3   C2   C1   112.98  3.000
 93F  H24  C3   H23  106.71  3.000
 93F  H24  C3   C2   109.01  3.000
 93F  H23  C3   C2   110.11  3.000
 93F  H24  C3   N1   108.91  3.000
 93F  H23  C3   N1   111.70  3.000
 93F  C2   C3   N1   110.29  3.000
 93F  H25  C9   C10  120.90  3.000
 93F  H25  C9   C8   121.40  3.000
 93F  C10  C9   C8   117.69  3.000
 93F  H26  C11  C12  120.39  3.000
 93F  H26  C11  C10  118.58  3.000
 93F  C12  C11  C10  121.01  3.000
 93F  C11  C12  C13  115.93  3.000
 93F  C11  C12  N3   125.84  3.000
 93F  C13  C12  N3   118.20  3.000
 93F  C14  N2   C1   120.68  3.000
 93F  C14  N2   C13  113.86  3.000
 93F  C1   N2   C13  105.58  3.000
 93F  H28  C14  H27  107.41  3.000
 93F  H28  C14  N2   112.07  3.000
 93F  H27  C14  N2   110.27  3.000
 93F  H28  C14  C15  109.71  3.000
 93F  H27  C14  C15  108.85  3.000
 93F  N2   C14  C15  108.49  3.000
 93F  H31  C16  H30  107.99  3.000
 93F  H31  C16  H29  107.13  3.000
 93F  H30  C16  H29  108.00  3.000
 93F  H31  C16  N3   109.19  3.000
 93F  H30  C16  N3   113.36  3.000
 93F  H29  C16  N3   110.95  3.000
 93F  C23  C18  C19  117.65  3.000
 93F  C19  C18  C17  123.32  3.000
 93F  C23  C18  C17  119.01  3.000
 93F  H32  C19  C18  119.57  3.000
 93F  H32  C19  C20  118.39  3.000
 93F  C18  C19  C20  122.04  3.000
 93F  C18  C23  O1   115.70  3.000
 93F  C18  C23  C22  120.80  3.000
 93F  O1   C23  C22  123.50  3.000
 93F  C23  O1   C24  119.04  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
 93F  CONST_01  C11  C10  C9   C8      0.00   0.0  0
 93F  CONST_02  C11  C12  C13  C8      0.00   0.0  0
 93F  CONST_03  C13  C8   C9   C10     0.00   0.0  0
 93F  CONST_04  C13  C12  C11  C10     0.00   0.0  0
 93F  CONST_05  C23  C22  C21  C20     0.00   0.0  0
 93F  CONST_06  C23  C18  C19  C20     0.00   0.0  0
 93F  CONST_07  C18  C23  C22  C21     0.00   0.0  0
 93F  CONST_08  C18  C19  C20  C21     0.00   0.0  0
 93F  CONST_09  C19  C18  C23  C22     0.00   0.0  0
 93F  CONST_10  C19  C20  C21  C22     0.00   0.0  0
 93F  CONST_11  C12  C13  C8   C9      0.00   0.0  0
 93F  CONST_12  C12  C11  C10  C9      0.00   0.0  0
 93F  CONST_13  C22  C23  C18  C17   180.00   0.0  0
 93F  CONST_14  C20  C19  C18  C17   180.00   0.0  0
 93F  CONST_15  O1   C23  C22  C21   180.00   0.0  0
 93F  CONST_16  C19  C18  C23  O1    180.00   0.0  0
 93F  CONST_17  H26  C11  C12  N3      0.00   0.0  0
 93F  CONST_18  H25  C9   C8   C7      0.00   0.0  0
 93F  CONST_19  H9   C10  C9   C8    180.00   0.0  0
 93F  CONST_20  H25  C9   C8   C13   180.00   0.0  0
 93F  CONST_21  H26  C11  C12  C13   180.00   0.0  0
 93F  CONST_22  H16  C22  C21  C20   180.00   0.0  0
 93F  CONST_23  H32  C19  C20  C21   180.00   0.0  0
 93F  CONST_24  H14  C20  C21  C22   180.00   0.0  0
 93F  CONST_25  H26  C11  C10  C9    180.00   0.0  0
 93F  CONST_26  H25  C9   C10  C11   180.00   0.0  0
 93F  CONST_27  H9   C10  C11  C12   180.00   0.0  0
 93F  CONST_28  H16  C22  C23  C18   180.00   0.0  0
 93F  CONST_29  H14  C20  C19  C18   180.00   0.0  0
 93F  CONST_30  H15  C21  C20  C19   180.00   0.0  0
 93F  CONST_31  H15  C21  C22  C23   180.00   0.0  0
 93F  CONST_32  H32  C19  C18  C23   180.00   0.0  0
 93F  Var_01    C1   C2   C3   N1     54.44  30.0  1
 93F  Var_02    N2   C14  C15  N3    -58.37  30.0  1
 93F  Var_03    C2   C3   N1   C6    -65.32  30.0  1
 93F  Var_04    C3   N1   C6   C7     64.56  30.0  1
 93F  Var_05    C1   N2   C13  C8     21.08  30.0  1
 93F  Var_06    C14  N2   C13  C8    155.71  30.0  1
 93F  Var_07    C15  C14  N2   C13    46.82  30.0  1
 93F  Var_08    C15  N3   C12  C13   -15.98  30.0  1
 93F  Var_09    C1   N2   C14  C15   173.97  30.0  1
 93F  Var_10    C11  C12  N3   C15   166.29  30.0  1
 93F  Var_11    C12  C13  N2   C1   -156.43  30.0  1
 93F  Var_12    C14  N2   C13  C12   -21.81  30.0  1
 93F  Var_13    C14  C15  N3   C12    43.24  30.0  1
 93F  Var_14    C2   C3   N1   C4    169.74  30.0  1
 93F  Var_15    C7   C6   N1   C4   -170.54  30.0  1
 93F  Var_16    C16  N3   C12  C13  -165.15  30.0  1
 93F  Var_17    C16  N3   C12  C11    17.12  30.0  1
 93F  Var_18    C16  N3   C15  C14  -166.73  30.0  1
 93F  Var_19    H21  C2   C3   N1    178.65  30.0  1
 93F  Var_20    H22  C2   C3   N1    -65.26  30.0  1
 93F  Var_21    H27  C14  C15  N3   -178.39  30.0  1
 93F  Var_22    H28  C14  C15  N3     64.35  30.0  1
 93F  Var_23    H23  C3   N1   C6     57.48  30.0  1
 93F  Var_24    H24  C3   N1   C6    175.09  30.0  1
 93F  Var_25    H27  C14  N2   C13   165.95  30.0  1
 93F  Var_26    H28  C14  N2   C13   -74.46  30.0  1
 93F  Var_27    H23  C3   C2   C1    -69.29  30.0  1
 93F  Var_28    H24  C3   C2   C1    173.97  30.0  1
 93F  Var_29    H27  C14  N2   C1    -66.91  30.0  1
 93F  Var_30    H28  C14  N2   C1     52.69  30.0  1
 93F  Var_31    H6   C6   N1   C3   -175.21  30.0  1
 93F  Var_32    H7   C6   N1   C3    -57.68  30.0  1
 93F  Var_33    H10  C15  N3   C12   -79.47  30.0  1
 93F  Var_34    H11  C15  N3   C12   162.76  30.0  1
 93F  Var_35    H10  C15  C14  N2     65.83  30.0  1
 93F  Var_36    H11  C15  C14  N2   -177.67  30.0  1
 93F  Var_37    C23  C18  C17  C5   -174.71  30.0  2
 93F  Var_38    C19  C18  C17  C5      6.91  30.0  2
 93F  Var_39    C3   N1   C4   C5   -161.55  30.0  3
 93F  Var_40    C6   N1   C4   C5     75.15  30.0  3
 93F  Var_41    C24  O1   C23  C22     0.45  30.0  3
 93F  Var_42    C18  C23  O1   C24  -179.19  30.0  2
 93F  Var_43    H23  C3   N1   C4    -67.46  30.0  1
 93F  Var_44    H24  C3   N1   C4     50.14  30.0  1
 93F  Var_45    H6   C6   N1   C4    -50.31  30.0  1
 93F  Var_46    H7   C6   N1   C4     67.22  30.0  1
 93F  Var_47    H2   C4   N1   C6    -50.40  30.0  2
 93F  Var_48    H3   C4   N1   C6   -166.25  30.0  2
 93F  Var_49    H29  C16  N3   C15   155.79  30.0  3
 93F  Var_50    H30  C16  N3   C15   -82.49  30.0  3
 93F  Var_51    H31  C16  N3   C15    37.95  30.0  3
 93F  Var_52    H2   C4   N1   C3     72.90  30.0  2
 93F  Var_53    H3   C4   N1   C3    -42.96  30.0  2
 93F  Var_54    H29  C16  N3   C12   -55.05  30.0  3
 93F  Var_55    H30  C16  N3   C12    66.67  30.0  3
 93F  Var_56    H31  C16  N3   C12  -172.90  30.0  3
 93F  Var_57    H10  C15  N3   C16    70.55  30.0  1
 93F  Var_58    H11  C15  N3   C16   -47.21  30.0  1
 93F  Var_59    H12  C17  C18  C19   130.63  30.0  2
 93F  Var_60    H13  C17  C18  C19  -115.61  30.0  2
 93F  Var_61    H12  C17  C18  C23   -50.99  30.0  2
 93F  Var_62    H13  C17  C18  C23    62.77  30.0  2
 93F  Var_63    C17  C5   C4   N1    176.80  30.0  1
 93F  Var_64    C18  C17  C5   C4     73.98  30.0  2
 93F  Var_65    H4   C5   C4   N1     57.38  30.0  1
 93F  Var_66    H5   C5   C4   N1    -58.19  30.0  1
 93F  Var_67    H4   C5   C17  C18  -166.74  30.0  3
 93F  Var_68    H5   C5   C17  C18   -51.83  30.0  3
 93F  Var_69    H17  C24  O1   C23   179.73  30.0  3
 93F  Var_70    H18  C24  O1   C23   -61.51  30.0  3
 93F  Var_71    H19  C24  O1   C23    61.03  30.0  3
 93F  Var_72    H12  C17  C5   C4    -50.07  30.0  2
 93F  Var_73    H13  C17  C5   C4   -163.48  30.0  2
 93F  Var_74    H2   C4   C5   C17   -57.35  30.0  3
 93F  Var_75    H3   C4   C5   C17    58.12  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
 93F  chir_01  C7  C6  C1  C8  positiv
 93F  chir_02  C1  N2  C7  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
 93F  plan-1  C17  0.020
 93F  plan-1  C20  0.020
 93F  plan-1  C21  0.020
 93F  plan-1  C22  0.020
 93F  plan-1  C18  0.020
 93F  plan-1  C19  0.020
 93F  plan-1  C23  0.020
 93F  plan-1  H15  0.020
 93F  plan-1  H16  0.020
 93F  plan-1  H32  0.020
 93F  plan-1  H14  0.020
 93F  plan-1  O1   0.020
 93F  plan-2  N3   0.020
 93F  plan-2  C7   0.020
 93F  plan-2  C8   0.020
 93F  plan-2  C10  0.020
 93F  plan-2  C13  0.020
 93F  plan-2  C9   0.020
 93F  plan-2  C11  0.020
 93F  plan-2  C12  0.020
 93F  plan-2  N2   0.020
 93F  plan-2  H9   0.020
 93F  plan-2  H25  0.020
 93F  plan-2  H26  0.020

