# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 25 04:04:01 2022
#   Inital geometry file: a 101 line input string
#   Ligand name: (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC[C@@H](O)c1cccc(OCC2CCC(F)(F)CC2)c1
#
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
 XQ7  XQ7  (1R)-3-amino-1-{3-[(4,4-difluorocyclohexyl)methoxy]phenyl}propan-1-ol  ligand  44  21  .  2022-03-29  2022-03-29
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_XQ7
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
 XQ7  F1   F  F     0  -0.356  -43.1146  140.9830   6.7022
 XQ7  C12  C  CT    0   0.757  -42.4444  139.9643   7.3340
 XQ7  F    F  F     0  -0.358  -42.9500  139.9496   8.6134
 XQ7  C11  C  CH2   0  -0.557  -42.7574  138.6489   6.6613
 XQ7  C10  C  CH2   0  -0.440  -41.9538  137.5074   7.2816
 XQ7  C13  C  CH2   0  -0.558  -40.9673  140.2795   7.3863
 XQ7  C14  C  CH2   0  -0.438  -40.1747  139.1254   7.9972
 XQ7  C9   C  CH1   0  -0.276  -40.4576  137.8196   7.2555
 XQ7  C8   C  CH2   0  -0.184  -39.5975  136.6644   7.7292
 XQ7  O1   O  O2    0  -0.474  -39.8741  136.3926   9.0915
 XQ7  C7   C  CR6   0   0.411  -39.2018  135.4004   9.7087
 XQ7  C6   C  CR16  0  -0.363  -39.5166  135.1844  11.0519
 XQ7  C5   C  CR16  0  -0.223  -38.8648  134.1877  11.7559
 XQ7  C4   C  CR16  0  -0.337  -37.8976  133.4008  11.1422
 XQ7  C15  C  CR16  0  -0.442  -38.2363  134.6102   9.0891
 XQ7  C3   C  CR6   0   0.099  -37.5830  133.6094   9.8057
 XQ7  C2   C  CH1   0  -0.008  -36.5586  132.7224   9.1291
 XQ7  O    O  OH1   0  -0.660  -35.8702  133.3765   8.0891
 XQ7  C1   C  CH2   0  -0.437  -37.2385  131.4899   8.5393
 XQ7  C    C  CH2   0  -0.296  -36.2908  130.4913   7.8848
 XQ7  N    N  NH2   0  -0.804  -35.2997  129.9897   8.8281
 XQ7  H1   H  HCH2  0   0.249  -42.5001  138.7418   5.6030
 XQ7  H2   H  HCH2  0   0.264  -43.8302  138.4495   6.7176
 XQ7  H3   H  HCH2  0   0.234  -42.2859  137.3337   8.3082
 XQ7  H4   H  HCH2  0   0.245  -42.1579  136.5886   6.7275
 XQ7  H5   H  HCH2  0   0.249  -40.6229  140.4544   6.3635
 XQ7  H6   H  HCH2  0   0.264  -40.8051  141.2044   7.9450
 XQ7  H7   H  HCH2  0   0.234  -40.4236  139.0203   9.0558
 XQ7  H8   H  HCH2  0   0.244  -39.1098  139.3639   7.9490
 XQ7  H9   H  HCH1  0   0.240  -40.1670  137.9653   6.2065
 XQ7  H10  H  HCH2  0   0.231  -39.8049  135.7792   7.1159
 XQ7  H11  H  HCH2  0   0.231  -38.5383  136.9173   7.5987
 XQ7  H12  H  HCR6  0   0.255  -40.2639  135.8036  11.5325
 XQ7  H13  H  HCR6  0   0.252  -39.1078  134.0287  12.7988
 XQ7  H14  H  HCR6  0   0.241  -37.3854  132.6302  11.7064
 XQ7  H15  H  HCR6  0   0.270  -37.9748  134.7637   8.0507
 XQ7  H16  H  HCH1  0   0.219  -35.8569  132.3876   9.9070
 XQ7  H17  H  HOH1  0   0.449  -35.3614  134.1010   8.4670
 XQ7  H18  H  HCH2  0   0.227  -37.9869  131.8087   7.8067
 XQ7  H19  H  HCH2  0   0.231  -37.7822  130.9888   9.3443
 XQ7  H20  H  HCH2  0   0.199  -35.8518  130.9335   6.9818
 XQ7  H21  H  HCH2  0   0.225  -36.8891  129.6429   7.5450
 XQ7  H22  H  HNH2  0   0.347  -34.8199  129.1985   8.4186
 XQ7  H23  H  HNH2  0   0.342  -34.5816  130.6879   8.9743

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
 XQ7  F1   C12  single    1.373  0.020  1.373
 XQ7  C11  C10  single    1.528  0.020  1.528
 XQ7  C11  C12  single    1.510  0.020  1.510
 XQ7  C10  C9   single    1.529  0.020  1.529
 XQ7  C12  C13  single    1.511  0.020  1.511
 XQ7  C12  F    single    1.376  0.020  1.376
 XQ7  C9   C8   single    1.516  0.020  1.516
 XQ7  C9   C14  single    1.528  0.020  1.528
 XQ7  C13  C14  single    1.528  0.020  1.528
 XQ7  C    N    single    1.457  0.020  1.457
 XQ7  C    C1   single    1.524  0.020  1.524
 XQ7  C8   O1   single    1.416  0.020  1.416
 XQ7  C1   C2   single    1.526  0.020  1.526
 XQ7  O    C2   single    1.408  0.020  1.408
 XQ7  O1   C7   single    1.348  0.020  1.348
 XQ7  C15  C7   aromatic  1.393  0.020  1.393
 XQ7  C15  C3   aromatic  1.394  0.020  1.394
 XQ7  C2   C3   single    1.515  0.020  1.515
 XQ7  C7   C6   aromatic  1.396  0.020  1.396
 XQ7  C3   C4   aromatic  1.389  0.020  1.389
 XQ7  C6   C5   aromatic  1.383  0.020  1.383
 XQ7  C4   C5   aromatic  1.390  0.020  1.390
 XQ7  C11  H1   single    0.970  0.020  1.090
 XQ7  C11  H2   single    0.970  0.020  1.090
 XQ7  C10  H3   single    0.970  0.020  1.090
 XQ7  C10  H4   single    0.970  0.020  1.090
 XQ7  C13  H5   single    0.970  0.020  1.090
 XQ7  C13  H6   single    0.970  0.020  1.090
 XQ7  C14  H7   single    0.970  0.020  1.090
 XQ7  C14  H8   single    0.970  0.020  1.090
 XQ7  C9   H9   single    0.970  0.020  1.090
 XQ7  C8   H10  single    0.970  0.020  1.090
 XQ7  C8   H11  single    0.970  0.020  1.090
 XQ7  C6   H12  single    0.930  0.020  1.080
 XQ7  C5   H13  single    0.930  0.020  1.080
 XQ7  C4   H14  single    0.930  0.020  1.080
 XQ7  C15  H15  single    0.930  0.020  1.080
 XQ7  C2   H16  single    0.970  0.020  1.090
 XQ7  O    H17  single    0.850  0.020  0.980
 XQ7  C1   H18  single    0.970  0.020  1.090
 XQ7  C1   H19  single    0.970  0.020  1.090
 XQ7  C    H20  single    0.970  0.020  1.090
 XQ7  C    H21  single    0.970  0.020  1.090
 XQ7  N    H22  single    0.890  0.020  1.040
 XQ7  N    H23  single    0.890  0.020  1.040

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
 XQ7  C13  C12  C11  113.55  3.000
 XQ7  C13  C12  F    109.22  3.000
 XQ7  C11  C12  F    109.19  3.000
 XQ7  F    C12  F1   104.86  3.000
 XQ7  C13  C12  F1   109.77  3.000
 XQ7  C11  C12  F1   109.88  3.000
 XQ7  H2   C11  H1   107.24  3.000
 XQ7  H2   C11  C10  111.05  3.000
 XQ7  H1   C11  C10  109.44  3.000
 XQ7  H2   C11  C12  109.84  3.000
 XQ7  H1   C11  C12  107.97  3.000
 XQ7  C10  C11  C12  111.16  3.000
 XQ7  H4   C10  H3   106.62  3.000
 XQ7  H4   C10  C9   110.25  3.000
 XQ7  H3   C10  C9   110.23  3.000
 XQ7  H4   C10  C11  108.93  3.000
 XQ7  H3   C10  C11  109.90  3.000
 XQ7  C9   C10  C11  110.81  3.000
 XQ7  H6   C13  H5   107.22  3.000
 XQ7  H6   C13  C14  110.98  3.000
 XQ7  H5   C13  C14  109.37  3.000
 XQ7  H6   C13  C12  109.83  3.000
 XQ7  H5   C13  C12  107.99  3.000
 XQ7  C14  C13  C12  111.31  3.000
 XQ7  H8   C14  H7   106.61  3.000
 XQ7  H8   C14  C9   110.22  3.000
 XQ7  H7   C14  C9   110.24  3.000
 XQ7  H8   C14  C13  108.86  3.000
 XQ7  H7   C14  C13  110.00  3.000
 XQ7  C9   C14  C13  110.82  3.000
 XQ7  H9   C9   C8   104.44  3.000
 XQ7  H9   C9   C14  107.53  3.000
 XQ7  C8   C9   C14  113.23  3.000
 XQ7  H9   C9   C10  107.60  3.000
 XQ7  C14  C9   C10  110.33  3.000
 XQ7  C8   C9   C10  113.22  3.000
 XQ7  H11  C8   H10  107.59  3.000
 XQ7  H11  C8   O1   110.32  3.000
 XQ7  H10  C8   O1   110.24  3.000
 XQ7  H11  C8   C9   109.57  3.000
 XQ7  H10  C8   C9   109.45  3.000
 XQ7  O1   C8   C9   109.63  3.000
 XQ7  C7   O1   C8   118.96  3.000
 XQ7  C15  C7   C6   119.76  3.000
 XQ7  C6   C7   O1   116.22  3.000
 XQ7  C15  C7   O1   124.02  3.000
 XQ7  H12  C6   C5   120.74  3.000
 XQ7  H12  C6   C7   119.61  3.000
 XQ7  C5   C6   C7   119.65  3.000
 XQ7  H13  C5   C4   119.90  3.000
 XQ7  H13  C5   C6   119.36  3.000
 XQ7  C4   C5   C6   120.74  3.000
 XQ7  H14  C4   C3   120.05  3.000
 XQ7  H14  C4   C5   120.11  3.000
 XQ7  C3   C4   C5   119.84  3.000
 XQ7  H15  C15  C3   118.84  3.000
 XQ7  H15  C15  C7   120.93  3.000
 XQ7  C3   C15  C7   120.23  3.000
 XQ7  C2   C3   C15  120.52  3.000
 XQ7  C2   C3   C4   119.68  3.000
 XQ7  C15  C3   C4   119.77  3.000
 XQ7  H16  C2   C1   108.17  3.000
 XQ7  H16  C2   O    110.60  3.000
 XQ7  C1   C2   O    107.90  3.000
 XQ7  H16  C2   C3   107.09  3.000
 XQ7  O    C2   C3   112.86  3.000
 XQ7  C1   C2   C3   110.14  3.000
 XQ7  H17  O    C2   108.54  3.000
 XQ7  H19  C1   H18  106.64  3.000
 XQ7  H19  C1   C    108.98  3.000
 XQ7  H18  C1   C    109.18  3.000
 XQ7  H19  C1   C2   107.89  3.000
 XQ7  H18  C1   C2   109.15  3.000
 XQ7  C    C1   C2   114.71  3.000
 XQ7  H21  C    H20  106.03  3.000
 XQ7  H21  C    N    107.85  3.000
 XQ7  H20  C    N    113.54  3.000
 XQ7  H21  C    C1   107.56  3.000
 XQ7  H20  C    C1   109.76  3.000
 XQ7  N    C    C1   111.74  3.000
 XQ7  H23  N    H22  105.15  3.000
 XQ7  H23  N    C    109.78  3.000
 XQ7  H22  N    C    109.24  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
 XQ7  CONST_01  C4   C3   C15  C7     0.00   0.0  0
 XQ7  CONST_02  C4   C5   C6   C7     0.00   0.0  0
 XQ7  CONST_03  C3   C15  C7   C6     0.00   0.0  0
 XQ7  CONST_04  C3   C4   C5   C6     0.00   0.0  0
 XQ7  CONST_05  C15  C7   C6   C5     0.00   0.0  0
 XQ7  CONST_06  C15  C3   C4   C5     0.00   0.0  0
 XQ7  CONST_07  C3   C15  C7   O1   180.00   0.0  0
 XQ7  CONST_08  C5   C6   C7   O1   180.00   0.0  0
 XQ7  CONST_09  C2   C3   C15  C7   180.00   0.0  0
 XQ7  CONST_10  C2   C3   C4   C5   180.00   0.0  0
 XQ7  CONST_11  H13  C5   C6   C7   180.00   0.0  0
 XQ7  CONST_12  H15  C15  C7   C6   180.00   0.0  0
 XQ7  CONST_13  H14  C4   C5   C6   180.00   0.0  0
 XQ7  CONST_14  H12  C6   C5   C4   180.00   0.0  0
 XQ7  Var_01    C9   C10  C11  C12  -54.89  30.0  1
 XQ7  Var_02    C9   C14  C13  C12   54.54  30.0  1
 XQ7  Var_03    C14  C13  C12  C11  -52.69  30.0  1
 XQ7  Var_04    C13  C12  C11  C10   52.82  30.0  1
 XQ7  Var_05    C15  C7   O1   C8     0.04  30.0  2
 XQ7  Var_06    H10  C8   O1   C7    59.93  30.0  1
 XQ7  Var_07    N    C    C1   C2    59.37  30.0  1
 XQ7  Var_08    H22  N    C    C1   168.28  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
 XQ7  chir_01  C9  C10  C8  C14  positiv
 XQ7  chir_02  C2  O    C1  C3   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
 XQ7  plan-1  O1   0.020
 XQ7  plan-1  C7   0.020
 XQ7  plan-1  C6   0.020
 XQ7  plan-1  C5   0.020
 XQ7  plan-1  C4   0.020
 XQ7  plan-1  C15  0.020
 XQ7  plan-1  C3   0.020
 XQ7  plan-1  C2   0.020
 XQ7  plan-1  H12  0.020
 XQ7  plan-1  H13  0.020
 XQ7  plan-1  H14  0.020
 XQ7  plan-1  H15  0.020

