# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu May 14 13:51:34 2020
#   Inital geometry file: a 79 line input string
#   Ligand name: N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C1CCCC(CC1)Nc2oc(nn2)C3CC3
#
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
 LFG  LFG  N-cycloheptyl-5-cyclopropyl-1,3,4-oxadiazol-2-amine  ligand  35  16  .  2022-09-22  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_LFG
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
 LFG  N1   N  N     0  -0.324   2.2881  -1.1431  -0.3949
 LFG  N3   N  NH1   0  -0.690  -0.3778   0.9867   0.1367
 LFG  C4   C  CR5   0   0.494   2.8290  -0.1199   0.1475
 LFG  C5   C  CR5   0   0.678   0.7521   0.2756   0.0295
 LFG  C6   C  CH1   0  -0.067  -1.6718   0.3651  -0.1294
 LFG  C7   C  CH2   0  -0.444  -2.6759   1.4992  -0.3392
 LFG  C8   C  CH2   0  -0.435  -4.0289   1.0932  -0.9105
 LFG  C10  C  CH2   0  -0.444  -4.1649  -1.3903  -0.3451
 LFG  C1   C  CH2   0  -0.472   5.2759  -0.8137  -0.0059
 LFG  C11  C  CH2   0  -0.431  -3.0104  -1.7310   0.6024
 LFG  C12  C  CH2   0  -0.448  -2.0884  -0.5808   1.0049
 LFG  C2   C  CH2   0  -0.470   5.1555   0.4833  -0.7303
 LFG  C3   C  CH1   0  -0.387   4.2332   0.1706   0.4247
 LFG  C9   C  CH2   0  -0.437  -4.7865  -0.0054  -0.1678
 LFG  N2   N  N     0  -0.385   0.9304  -0.9019  -0.4805
 LFG  O1   O  O     0  -0.441   1.9018   0.8275   0.4493
 LFG  H1   H  HNH1  0   0.401  -0.3663   1.7614   0.7842
 LFG  H2   H  HCH1  0   0.243  -1.5600  -0.1997  -1.0605
 LFG  H3   H  HCH2  0   0.221  -2.8248   2.0022   0.6236
 LFG  H4   H  HCH2  0   0.239  -2.2304   2.2387  -1.0097
 LFG  H5   H  HCH2  0   0.231  -4.6488   1.9926  -0.9494
 LFG  H6   H  HCH2  0   0.215  -3.8977   0.7746  -1.9502
 LFG  H7   H  HCH2  0   0.215  -3.8304  -1.4802  -1.3833
 LFG  H8   H  HCH2  0   0.230  -4.9356  -2.1553  -0.2241
 LFG  H10  H  HCH2  0   0.269   6.1153  -0.9555   0.6613
 LFG  H11  H  HCH2  0   0.224  -3.4165  -2.1600   1.5220
 LFG  H12  H  HCH2  0   0.222  -2.4102  -2.5212   0.1437
 LFG  H13  H  HCH2  0   0.240  -1.1939  -1.0207   1.4511
 LFG  H14  H  HCH2  0   0.221  -2.5544   0.0157   1.7958
 LFG  H15  H  HCH2  0   0.266   5.9072   1.2440  -0.5682
 LFG  H16  H  HCH2  0   0.262   4.7287   0.4729  -1.7248
 LFG  H17  H  HCH1  0   0.295   4.4098   0.7130   1.3464
 LFG  H18  H  HCH2  0   0.216  -4.8844   0.2448   0.8939
 LFG  H19  H  HCH2  0   0.230  -5.8058  -0.0306  -0.5611
 LFG  H9   H  HCH2  0   0.263   4.9415  -1.7117  -0.5083

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
 LFG  N1   N2   aromatic  1.382  0.020  1.382
 LFG  N1   C4   aromatic  1.278  0.020  1.278
 LFG  N2   C5   aromatic  1.296  0.020  1.296
 LFG  C2   C3   single    1.511  0.020  1.511
 LFG  C2   C1   single    1.490  0.020  1.490
 LFG  C4   C3   single    1.460  0.020  1.460
 LFG  C4   O1   aromatic  1.360  0.020  1.360
 LFG  C3   C1   single    1.497  0.020  1.497
 LFG  C5   O1   aromatic  1.343  0.020  1.343
 LFG  C5   N3   single    1.339  0.020  1.339
 LFG  N3   C6   single    1.460  0.020  1.460
 LFG  C12  C6   single    1.535  0.020  1.535
 LFG  C12  C11  single    1.528  0.020  1.528
 LFG  C6   C7   single    1.529  0.020  1.529
 LFG  C11  C10  single    1.532  0.020  1.532
 LFG  C7   C8   single    1.524  0.020  1.524
 LFG  C10  C9   single    1.528  0.020  1.528
 LFG  C8   C9   single    1.527  0.020  1.527
 LFG  N3   H1   single    0.890  0.020  1.040
 LFG  C6   H2   single    0.970  0.020  1.090
 LFG  C7   H3   single    0.970  0.020  1.090
 LFG  C7   H4   single    0.970  0.020  1.090
 LFG  C8   H5   single    0.970  0.020  1.090
 LFG  C8   H6   single    0.970  0.020  1.090
 LFG  C10  H7   single    0.970  0.020  1.090
 LFG  C10  H8   single    0.970  0.020  1.090
 LFG  C1   H9   single    0.970  0.020  1.090
 LFG  C1   H10  single    0.970  0.020  1.090
 LFG  C11  H11  single    0.970  0.020  1.090
 LFG  C11  H12  single    0.970  0.020  1.090
 LFG  C12  H13  single    0.970  0.020  1.090
 LFG  C12  H14  single    0.970  0.020  1.090
 LFG  C2   H15  single    0.970  0.020  1.090
 LFG  C2   H16  single    0.970  0.020  1.090
 LFG  C3   H17  single    0.970  0.020  1.090
 LFG  C9   H18  single    0.970  0.020  1.090
 LFG  C9   H19  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
 LFG  N2   N1   C4   107.60  3.000
 LFG  H1   N3   C6   116.98  3.000
 LFG  H1   N3   C5   116.69  3.000
 LFG  C6   N3   C5   120.46  3.000
 LFG  O1   C4   C3   118.35  3.000
 LFG  O1   C4   N1   111.31  3.000
 LFG  C3   C4   N1   130.29  3.000
 LFG  O1   C5   N2   112.26  3.000
 LFG  O1   C5   N3   118.63  3.000
 LFG  N2   C5   N3   129.07  3.000
 LFG  H2   C6   C12  109.78  3.000
 LFG  H2   C6   C7   109.45  3.000
 LFG  C12  C6   C7   112.35  3.000
 LFG  H2   C6   N3   106.51  3.000
 LFG  C7   C6   N3   106.93  3.000
 LFG  C12  C6   N3   111.62  3.000
 LFG  H4   C7   H3   106.48  3.000
 LFG  H4   C7   C8   108.19  3.000
 LFG  H3   C7   C8   109.33  3.000
 LFG  H4   C7   C6   108.56  3.000
 LFG  H3   C7   C6   108.00  3.000
 LFG  C8   C7   C6   115.90  3.000
 LFG  H6   C8   H5   105.88  3.000
 LFG  H6   C8   C9   108.16  3.000
 LFG  H5   C8   C9   109.14  3.000
 LFG  H6   C8   C7   109.09  3.000
 LFG  H5   C8   C7   107.32  3.000
 LFG  C9   C8   C7   116.73  3.000
 LFG  H8   C10  H7   105.26  3.000
 LFG  H8   C10  C9   109.55  3.000
 LFG  H7   C10  C9   107.99  3.000
 LFG  H8   C10  C11  107.90  3.000
 LFG  H7   C10  C11  109.76  3.000
 LFG  C9   C10  C11  115.87  3.000
 LFG  H10  C1   H9   114.67  3.000
 LFG  H10  C1   C3   116.70  3.000
 LFG  H9   C1   C3   117.65  3.000
 LFG  H10  C1   C2   118.46  3.000
 LFG  H9   C1   C2   118.14  3.000
 LFG  C3   C1   C2    60.75  3.000
 LFG  H12  C11  H11  105.86  3.000
 LFG  H12  C11  C12  108.87  3.000
 LFG  H11  C11  C12  107.34  3.000
 LFG  H12  C11  C10  108.36  3.000
 LFG  H11  C11  C10  109.12  3.000
 LFG  C12  C11  C10  116.76  3.000
 LFG  H14  C12  H13  105.84  3.000
 LFG  H14  C12  C11  110.10  3.000
 LFG  H13  C12  C11  107.37  3.000
 LFG  H14  C12  C6   108.29  3.000
 LFG  H13  C12  C6   109.14  3.000
 LFG  C11  C12  C6   115.66  3.000
 LFG  H16  C2   H15  114.74  3.000
 LFG  H16  C2   C3   117.37  3.000
 LFG  H15  C2   C3   117.08  3.000
 LFG  H16  C2   C1   118.04  3.000
 LFG  H15  C2   C1   118.89  3.000
 LFG  C3   C2   C1    59.84  3.000
 LFG  H17  C3   C2   116.55  3.000
 LFG  H17  C3   C1   117.39  3.000
 LFG  C2   C3   C1    59.40  3.000
 LFG  H17  C3   C4   114.68  3.000
 LFG  C1   C3   C4   118.96  3.000
 LFG  C2   C3   C4   118.88  3.000
 LFG  H19  C9   H18  105.71  3.000
 LFG  H19  C9   C10  108.47  3.000
 LFG  H18  C9   C10  110.84  3.000
 LFG  H19  C9   C8   107.71  3.000
 LFG  H18  C9   C8   110.57  3.000
 LFG  C10  C9   C8   113.18  3.000
 LFG  C5   N2   N1   105.64  3.000
 LFG  C5   O1   C4   103.19  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
 LFG  CONST_01  O1  C5  N2  N1     0.00   0.0  0
 LFG  CONST_02  C5  O1  C4  N1     0.00   0.0  0
 LFG  CONST_03  C5  N2  N1  C4     0.00   0.0  0
 LFG  CONST_04  N2  C5  O1  C4     0.00   0.0  0
 LFG  CONST_05  O1  C4  N1  N2     0.00   0.0  0
 LFG  CONST_06  C3  C4  O1  C5   180.00   0.0  0
 LFG  CONST_07  N2  N1  C4  C3   180.00   0.0  0
 LFG  CONST_08  N3  C5  N2  N1   180.00   0.0  0
 LFG  CONST_09  C4  O1  C5  N3   180.00   0.0  0
 LFG  CONST_10  N2  C5  N3  C6     0.00   0.0  0
 LFG  CONST_11  O1  C5  N3  C6   180.00   0.0  0
 LFG  Var_01    C2  C3  C4  N1    71.42  30.0  2
 LFG  Var_02    C1  C2  C3  C4  -108.44  30.0  1

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
 LFG  chir_01  C6  N3  C12  C7  negativ
 LFG  chir_02  C3  C2  C4   C1  both

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
 LFG  plan-1  N1  0.020
 LFG  plan-1  N3  0.020
 LFG  plan-1  C4  0.020
 LFG  plan-1  C5  0.020
 LFG  plan-1  C3  0.020
 LFG  plan-1  N2  0.020
 LFG  plan-1  O1  0.020
 LFG  plan-2  N3  0.020
 LFG  plan-2  C5  0.020
 LFG  plan-2  C6  0.020
 LFG  plan-2  H1  0.020

