# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 23 12:47:18 2020
#   Inital geometry file: a 104 line input string
#   Ligand name: 9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cn1cc(c2ccnc3CNCCOc23)c(n1)c4ccc(F)cc4
#
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
 1QM  1QM  9-[3-(4-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-2,3,4,5-tetrahydropyrido[2,3-f][1,4]oxazepine  ligand  41  24  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_1QM
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
 1QM  N3   N  NR5   0  -0.266   1.2114  -3.5376   0.1582
 1QM  C4   C  CR5   0  -0.157   0.0239  -1.8131  -0.4750
 1QM  N2   N  N     0  -0.308   1.9858  -2.4882   0.3992
 1QM  C7   C  CR16  0  -0.280   2.7370   0.2228   1.1839
 1QM  C6   C  CR6   0   0.066   1.8718  -0.0855   0.1345
 1QM  C9   C  CR6   0   0.514   3.0128   2.4282   0.3347
 1QM  C13  C  CH3   0  -0.507   1.6820  -4.8688   0.4567
 1QM  C8   C  CR16  0  -0.402   3.3121   1.4793   1.2931
 1QM  C18  C  CH2   0  -0.380  -3.2005   2.0222  -0.0091
 1QM  C16  C  CH2   0  -0.203  -1.9097   0.2433   2.1101
 1QM  C1   C  CR6   0  -0.013  -1.0842  -0.9980  -0.9732
 1QM  C2   C  CR16  0  -0.373  -1.6789  -1.2667  -2.2041
 1QM  C3   C  CR16  0  -0.088  -2.7340  -0.4817  -2.6299
 1QM  N1   N  N     0  -0.420  -3.2056   0.5419  -1.9289
 1QM  C5   C  CR5   0   0.286   1.2893  -1.4259   0.0261
 1QM  C10  C  CR16  0  -0.399   2.1678   2.1585  -0.7241
 1QM  C11  C  CR16  0  -0.291   1.6042   0.8957  -0.8187
 1QM  F1   F  F     0  -0.316   3.5620   3.6504   0.4334
 1QM  C12  C  CR15  0   0.037   0.0321  -3.1888  -0.3753
 1QM  C14  C  CR6   0   0.153  -2.6553   0.8229  -0.7523
 1QM  C15  C  CR6   0   0.268  -1.6052   0.0621  -0.2298
 1QM  O1   O  O2    0  -0.474  -1.0564   0.3437   0.9722
 1QM  N4   N  NH1   0  -0.578  -3.7374   1.7833   1.3154
 1QM  C17  C  CH2   0  -0.330  -2.7503   1.4888   2.3313
 1QM  H8   H  HCH3  0   0.262   2.5502  -5.1121  -0.1528
 1QM  H10  H  HCH3  0   0.263   1.9490  -4.9451   1.5085
 1QM  H9   H  HCH3  0   0.260   0.8895  -5.5790   0.2407
 1QM  H4   H  HCR6  0   0.278   3.9765   1.7154   2.1138
 1QM  H17  H  HCH2  0   0.243  -2.4103   2.7751   0.0837
 1QM  H16  H  HCH2  0   0.252  -3.9795   2.4592  -0.6363
 1QM  H11  H  HCH2  0   0.218  -2.5512  -0.6413   2.0236
 1QM  H12  H  HCH2  0   0.242  -1.2477   0.0916   2.9646
 1QM  H1   H  HCR6  0   0.263  -1.3137  -2.0746  -2.8245
 1QM  H2   H  HCR6  0   0.259  -3.2097  -0.6790  -3.5841
 1QM  H5   H  HCR6  0   0.279   1.9592   2.9166  -1.4677
 1QM  H6   H  HCR6  0   0.261   0.9593   0.6771  -1.6595
 1QM  H7   H  HCR5  0   0.298  -0.7255  -3.9168  -0.6187
 1QM  H13  H  HNH1  0   0.348  -4.4402   1.0550   1.2814
 1QM  H14  H  HCH2  0   0.243  -3.2609   1.3790   3.2916
 1QM  H15  H  HCH2  0   0.231  -2.0862   2.3535   2.4288
 1QM  H3   H  HCR6  0   0.258   2.9576  -0.5253   1.9337

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
 1QM  C13  N3   single    1.443  0.020  1.443
 1QM  C7   C8   aromatic  1.386  0.020  1.386
 1QM  C7   C6   aromatic  1.395  0.020  1.395
 1QM  C8   C9   aromatic  1.381  0.020  1.381
 1QM  N2   N3   aromatic  1.326  0.020  1.326
 1QM  N2   C5   aromatic  1.324  0.020  1.324
 1QM  N3   C12  aromatic  1.340  0.020  1.340
 1QM  C5   C6   single    1.465  0.020  1.465
 1QM  C5   C4   aromatic  1.415  0.020  1.415
 1QM  C6   C11  aromatic  1.394  0.020  1.394
 1QM  C9   F1   single    1.344  0.020  1.344
 1QM  C9   C10  aromatic  1.381  0.020  1.381
 1QM  C12  C4   aromatic  1.379  0.020  1.379
 1QM  C4   C1   single    1.463  0.020  1.463
 1QM  C11  C10  aromatic  1.386  0.020  1.386
 1QM  C2   C1   aromatic  1.393  0.020  1.393
 1QM  C2   C3   aromatic  1.382  0.020  1.382
 1QM  C1   C15  aromatic  1.396  0.020  1.396
 1QM  C3   N1   aromatic  1.327  0.020  1.327
 1QM  C15  O1   single    1.351  0.020  1.351
 1QM  C15  C14  aromatic  1.398  0.020  1.398
 1QM  C16  O1   single    1.426  0.020  1.426
 1QM  C16  C17  single    1.519  0.020  1.519
 1QM  N1   C14  aromatic  1.329  0.020  1.329
 1QM  C14  C18  single    1.513  0.020  1.513
 1QM  C17  N4   single    1.447  0.020  1.447
 1QM  N4   C18  single    1.449  0.020  1.449
 1QM  C7   H3   single    0.930  0.020  1.080
 1QM  C13  H8   single    0.970  0.020  1.090
 1QM  C13  H10  single    0.970  0.020  1.090
 1QM  C13  H9   single    0.970  0.020  1.090
 1QM  C8   H4   single    0.930  0.020  1.080
 1QM  C18  H17  single    0.970  0.020  1.090
 1QM  C18  H16  single    0.970  0.020  1.090
 1QM  C16  H11  single    0.970  0.020  1.090
 1QM  C16  H12  single    0.970  0.020  1.090
 1QM  C2   H1   single    0.930  0.020  1.080
 1QM  C3   H2   single    0.930  0.020  1.080
 1QM  C10  H5   single    0.930  0.020  1.080
 1QM  C11  H6   single    0.930  0.020  1.080
 1QM  C12  H7   single    0.930  0.020  1.080
 1QM  N4   H13  single    0.890  0.020  1.040
 1QM  C17  H14  single    0.970  0.020  1.090
 1QM  C17  H15  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
 1QM  C12  N3   C13  127.54  3.000
 1QM  C12  N3   N2   112.34  3.000
 1QM  C13  N3   N2   120.12  3.000
 1QM  C12  C4   C5   104.00  3.000
 1QM  C12  C4   C1   125.79  3.000
 1QM  C5   C4   C1   130.20  3.000
 1QM  C5   N2   N3   106.05  3.000
 1QM  H3   C7   C8   119.18  3.000
 1QM  H3   C7   C6   119.68  3.000
 1QM  C8   C7   C6   121.13  3.000
 1QM  C11  C6   C5   121.12  3.000
 1QM  C11  C6   C7   118.56  3.000
 1QM  C5   C6   C7   120.30  3.000
 1QM  F1   C9   C10  118.95  3.000
 1QM  C10  C9   C8   122.02  3.000
 1QM  F1   C9   C8   119.03  3.000
 1QM  H9   C13  H10  109.00  3.000
 1QM  H9   C13  H8   108.95  3.000
 1QM  H10  C13  H8   109.27  3.000
 1QM  H9   C13  N3   108.91  3.000
 1QM  H10  C13  N3   110.16  3.000
 1QM  H8   C13  N3   110.52  3.000
 1QM  H4   C8   C9   120.62  3.000
 1QM  H4   C8   C7   120.82  3.000
 1QM  C9   C8   C7   118.56  3.000
 1QM  H16  C18  H17  106.76  3.000
 1QM  H16  C18  N4   109.08  3.000
 1QM  H17  C18  N4   107.65  3.000
 1QM  H16  C18  C14  107.00  3.000
 1QM  H17  C18  C14  109.06  3.000
 1QM  N4   C18  C14  116.87  3.000
 1QM  H12  C16  H11  107.74  3.000
 1QM  H12  C16  C17  109.61  3.000
 1QM  H11  C16  C17  110.45  3.000
 1QM  H12  C16  O1   105.76  3.000
 1QM  H11  C16  O1   110.12  3.000
 1QM  C17  C16  O1   112.93  3.000
 1QM  C15  C1   C2   117.25  3.000
 1QM  C15  C1   C4   121.64  3.000
 1QM  C2   C1   C4   121.11  3.000
 1QM  H1   C2   C3   120.33  3.000
 1QM  H1   C2   C1   120.43  3.000
 1QM  C3   C2   C1   119.24  3.000
 1QM  H2   C3   N1   116.70  3.000
 1QM  H2   C3   C2   120.17  3.000
 1QM  N1   C3   C2   123.12  3.000
 1QM  C14  N1   C3   118.92  3.000
 1QM  C6   C5   N2   120.26  3.000
 1QM  C6   C5   C4   129.19  3.000
 1QM  N2   C5   C4   110.53  3.000
 1QM  H5   C10  C11  120.86  3.000
 1QM  H5   C10  C9   120.52  3.000
 1QM  C11  C10  C9   118.62  3.000
 1QM  H6   C11  C10  118.65  3.000
 1QM  H6   C11  C6   120.25  3.000
 1QM  C10  C11  C6   121.10  3.000
 1QM  H7   C12  C4   130.75  3.000
 1QM  H7   C12  N3   122.15  3.000
 1QM  C4   C12  N3   107.07  3.000
 1QM  C15  C14  N1   121.79  3.000
 1QM  N1   C14  C18  116.96  3.000
 1QM  C15  C14  C18  121.24  3.000
 1QM  O1   C15  C14  121.61  3.000
 1QM  C14  C15  C1   119.65  3.000
 1QM  O1   C15  C1   118.72  3.000
 1QM  C15  O1   C16  116.89  3.000
 1QM  H13  N4   C17  110.54  3.000
 1QM  H13  N4   C18  110.18  3.000
 1QM  C17  N4   C18  115.00  3.000
 1QM  H15  C17  H14  106.53  3.000
 1QM  H15  C17  N4   108.40  3.000
 1QM  H14  C17  N4   108.58  3.000
 1QM  H15  C17  C16  108.97  3.000
 1QM  H14  C17  C16  107.70  3.000
 1QM  N4   C17  C16  116.25  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
 1QM  CONST_01  C6   C5   N2   N3    180.00   0.0  0
 1QM  CONST_02  C4   C5   N2   N3      0.00   0.0  0
 1QM  CONST_03  C5   C4   C12  N3      0.00   0.0  0
 1QM  CONST_04  C1   C4   C12  N3    180.00   0.0  0
 1QM  CONST_07  N2   N3   C12  C4      0.00   0.0  0
 1QM  CONST_08  C3   C2   C1   C4    180.00   0.0  0
 1QM  CONST_09  C14  C15  C1   C4    180.00   0.0  0
 1QM  CONST_12  C12  C4   C5   N2      0.00   0.0  0
 1QM  CONST_13  C1   C4   C5   N2    180.00   0.0  0
 1QM  CONST_14  C10  C9   C8   C7      0.00   0.0  0
 1QM  CONST_15  C10  C11  C6   C7      0.00   0.0  0
 1QM  CONST_16  C9   C8   C7   C6      0.00   0.0  0
 1QM  CONST_17  C12  C4   C5   C6    180.00   0.0  0
 1QM  CONST_18  C1   C4   C5   C6      0.00   0.0  0
 1QM  CONST_19  C9   C10  C11  C6      0.00   0.0  0
 1QM  CONST_20  C5   C6   C7   C8    180.00   0.0  0
 1QM  CONST_21  C11  C6   C7   C8      0.00   0.0  0
 1QM  CONST_22  C11  C10  C9   C8      0.00   0.0  0
 1QM  CONST_23  N1   C3   C2   C1      0.00   0.0  0
 1QM  CONST_24  N1   C14  C15  C1      0.00   0.0  0
 1QM  CONST_27  C14  C15  C1   C2      0.00   0.0  0
 1QM  CONST_28  C14  N1   C3   C2      0.00   0.0  0
 1QM  CONST_29  C15  C1   C2   C3      0.00   0.0  0
 1QM  CONST_30  C15  C14  N1   C3      0.00   0.0  0
 1QM  CONST_31  C12  N3   N2   C5      0.00   0.0  0
 1QM  CONST_32  C10  C11  C6   C5    180.00   0.0  0
 1QM  CONST_35  O1   C15  C1   C4      0.00   0.0  0
 1QM  CONST_36  C13  N3   C12  C4    180.00   0.0  0
 1QM  CONST_37  F1   C9   C8   C7    180.00   0.0  0
 1QM  CONST_38  C5   N2   N3   C13   180.00   0.0  0
 1QM  CONST_39  F1   C9   C10  C11   180.00   0.0  0
 1QM  CONST_40  H1   C2   C1   C4      0.00   0.0  0
 1QM  CONST_41  H7   C12  N3   N2    180.00   0.0  0
 1QM  CONST_42  H6   C11  C6   C7    180.00   0.0  0
 1QM  CONST_43  H4   C8   C7   C6    180.00   0.0  0
 1QM  CONST_44  H5   C10  C11  C6    180.00   0.0  0
 1QM  CONST_45  H3   C7   C8   C9    180.00   0.0  0
 1QM  CONST_46  H2   C3   C2   C1    180.00   0.0  0
 1QM  Var_01    C16  C17  N4   C18   -61.34  30.0  1
 1QM  Var_02    C1   C15  O1   C16  -118.88  30.0  1
 1QM  Var_03    N4   C18  C14  N1    121.55  30.0  1
 1QM  Var_04    C17  N4   C18  C14    71.75  30.0  1
 1QM  Var_05    C17  C16  O1   C15   -82.97  30.0  1
 1QM  Var_06    N4   C17  C16  O1     65.79  30.0  1
 1QM  Var_07    H8   C13  N3   N2    -63.37  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
 1QM  plan-1  N3   0.020
 1QM  plan-1  C4   0.020
 1QM  plan-1  N2   0.020
 1QM  plan-1  C6   0.020
 1QM  plan-1  C13  0.020
 1QM  plan-1  C1   0.020
 1QM  plan-1  C5   0.020
 1QM  plan-1  C12  0.020
 1QM  plan-1  H7   0.020
 1QM  plan-2  C7   0.020
 1QM  plan-2  C6   0.020
 1QM  plan-2  C9   0.020
 1QM  plan-2  C8   0.020
 1QM  plan-2  C5   0.020
 1QM  plan-2  C10  0.020
 1QM  plan-2  C11  0.020
 1QM  plan-2  F1   0.020
 1QM  plan-2  H4   0.020
 1QM  plan-2  H5   0.020
 1QM  plan-2  H6   0.020
 1QM  plan-2  H3   0.020
 1QM  plan-3  C4   0.020
 1QM  plan-3  C18  0.020
 1QM  plan-3  C1   0.020
 1QM  plan-3  C2   0.020
 1QM  plan-3  C3   0.020
 1QM  plan-3  N1   0.020
 1QM  plan-3  C14  0.020
 1QM  plan-3  C15  0.020
 1QM  plan-3  O1   0.020
 1QM  plan-3  H1   0.020
 1QM  plan-3  H2   0.020

