# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 23 23:58:32 2020
#   Inital geometry file: a 114 line input string
#   Ligand name: (5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1nc(N)nc2C[C@@H](C\C(=N/O)c12)c3ccc(F)cc3c4cccnc4
#
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
 MOJ  MOJ  '(5E,7S)-2-amino-7-(4-fluoro-2-pyridin-3-ylphenyl)-4-methyl-7,8-dihydroquinazolin-5(6H)-one oxime'  ligand  45  27  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MOJ
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
 MOJ  F23   F  F     0  -0.313  -5.5277  -2.2939   0.0056
 MOJ  C14   C  CR6   0   0.542  -4.2608  -1.8521  -0.0251
 MOJ  C13   C  CR16  0  -0.433  -4.0067  -0.5331   0.2778
 MOJ  C12   C  CR6   0   0.030  -2.6940  -0.0585   0.2551
 MOJ  C17   C  CR6   0  -0.082  -2.4820   1.3620   0.6126
 MOJ  C22   C  CR16  0  -0.077  -1.6976   1.7258   1.7061
 MOJ  N21   N  N     0  -0.400  -1.5002   2.9777   2.0925
 MOJ  C20   C  CR16  0  -0.050  -2.0874   3.9446   1.3962
 MOJ  C19   C  CR16  0  -0.274  -2.8958   3.7002   0.2970
 MOJ  C18   C  CR16  0  -0.135  -3.0969   2.3876  -0.0982
 MOJ  C15   C  CR16  0  -0.381  -3.2490  -2.7323  -0.3518
 MOJ  C16   C  CR16  0  -0.270  -1.9526  -2.2479  -0.3862
 MOJ  C11   C  CR6   0   0.195  -1.6448  -0.9184  -0.0965
 MOJ  C9    C  CH1   0  -0.420  -0.2127  -0.4540  -0.2091
 MOJ  C8    C  CH2   0  -0.499   0.3706  -0.7454  -1.5920
 MOJ  C7    C  C     0   0.174   1.7585  -0.1794  -1.7142
 MOJ  N24   N  N     0  -0.154   2.2042   0.3829  -2.7700
 MOJ  O25   O  OH1   0  -0.529   1.3119   0.4026  -3.8058
 MOJ  C2    C  CR6   0  -0.050   2.6475  -0.2863  -0.5459
 MOJ  C10   C  CH2   0  -0.474   0.6803  -1.0872   0.8476
 MOJ  C3    C  CR6   0   0.269   2.1233  -0.7118   0.6836
 MOJ  N4    N  N     0  -0.463   2.8577  -0.8324   1.7775
 MOJ  C5    C  CR6   0   0.544   4.1504  -0.5344   1.6734
 MOJ  N27   N  NH2   0  -0.811   4.9016  -0.6187   2.7851
 MOJ  N6    N  N     0  -0.451   4.7603  -0.1366   0.5541
 MOJ  C1    C  CR6   0   0.295   4.0354  -0.0118  -0.5448
 MOJ  C26   C  CH3   0  -0.717   4.8109   0.4117  -1.7518
 MOJ  H13   H  HCR6  0   0.256  -4.8224   0.1262   0.5477
 MOJ  H22   H  HCR6  0   0.239  -1.2180   0.9567   2.3037
 MOJ  H20   H  HCR6  0   0.244  -1.9098   4.9604   1.7304
 MOJ  H19   H  HCR6  0   0.254  -3.3535   4.5205  -0.2381
 MOJ  H18   H  HCR6  0   0.247  -3.7181   2.1626  -0.9561
 MOJ  H15   H  HCR6  0   0.251  -3.4654  -3.7675  -0.5796
 MOJ  H16   H  HCR6  0   0.226  -1.1599  -2.9342  -0.6593
 MOJ  H9    H  HCH1  0   0.272  -0.1791   0.6300  -0.0735
 MOJ  H8    H  HCH2  0   0.237   0.4208  -1.8270  -1.7598
 MOJ  H8A   H  HCH2  0   0.284  -0.2791  -0.3366  -2.3630
 MOJ  HO25  H  HOH1  0   0.447   1.7722   0.8950  -4.4928
 MOJ  H10   H  HCH2  0   0.260   0.3618  -0.8140   1.8553
 MOJ  H10A  H  HCH2  0   0.245   0.6081  -2.1794   0.7915
 MOJ  HN27  H  HNH2  0   0.372   4.5253  -1.0740   3.5980
 MOJ  HN2A  H  HNH2  0   0.373   5.9014  -0.5588   2.7059
 MOJ  H26   H  HCH3  0   0.247   4.4908   1.3894  -2.1091
 MOJ  H26A  H  HCH3  0   0.241   5.8680   0.4534  -1.4991
 MOJ  H26B  H  HCH3  0   0.241   4.6650  -0.2790  -2.5814

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
 MOJ  F23  C14   single    1.342  0.020  1.342
 MOJ  C15  C14   aromatic  1.380  0.020  1.380
 MOJ  C14  C13   aromatic  1.377  0.020  1.377
 MOJ  C13  C12   aromatic  1.396  0.020  1.396
 MOJ  C13  H13   single    0.930  0.020  1.080
 MOJ  C12  C11   aromatic  1.401  0.020  1.401
 MOJ  C12  C17   single    1.480  0.020  1.480
 MOJ  C18  C17   aromatic  1.391  0.020  1.391
 MOJ  C17  C22   aromatic  1.394  0.020  1.394
 MOJ  C22  N21   aromatic  1.325  0.020  1.325
 MOJ  C22  H22   single    0.930  0.020  1.080
 MOJ  C20  N21   aromatic  1.328  0.020  1.328
 MOJ  C19  C20   aromatic  1.386  0.020  1.386
 MOJ  C20  H20   single    0.930  0.020  1.080
 MOJ  C18  C19   aromatic  1.385  0.020  1.385
 MOJ  C19  H19   single    0.930  0.020  1.080
 MOJ  C18  H18   single    0.930  0.020  1.080
 MOJ  C15  C16   aromatic  1.384  0.020  1.384
 MOJ  C15  H15   single    0.930  0.020  1.080
 MOJ  C16  C11   aromatic  1.395  0.020  1.395
 MOJ  C16  H16   single    0.930  0.020  1.080
 MOJ  C11  C9    single    1.510  0.020  1.510
 MOJ  C10  C9    single    1.521  0.020  1.521
 MOJ  C9   C8    single    1.529  0.020  1.529
 MOJ  C9   H9    single    0.970  0.020  1.090
 MOJ  C8   C7    single    1.504  0.020  1.504
 MOJ  C8   H8    single    0.970  0.020  1.090
 MOJ  C8   H8A   single    0.970  0.020  1.090
 MOJ  C2   C7    single    1.472  0.020  1.472
 MOJ  C7   N24   double    1.277  0.020  1.277
 MOJ  N24  O25   single    1.367  0.020  1.367
 MOJ  O25  HO25  single    0.850  0.020  0.980
 MOJ  C3   C2    aromatic  1.403  0.020  1.403
 MOJ  C2   C1    aromatic  1.415  0.020  1.415
 MOJ  C10  C3    single    1.500  0.020  1.500
 MOJ  C10  H10   single    0.970  0.020  1.090
 MOJ  C10  H10A  single    0.970  0.020  1.090
 MOJ  N4   C3    aromatic  1.323  0.020  1.323
 MOJ  N4   C5    aromatic  1.331  0.020  1.331
 MOJ  N27  C5    single    1.344  0.020  1.344
 MOJ  C5   N6    aromatic  1.335  0.020  1.335
 MOJ  N27  HN27  single    0.890  0.020  1.040
 MOJ  N27  HN2A  single    0.890  0.020  1.040
 MOJ  N6   C1    aromatic  1.322  0.020  1.322
 MOJ  C1   C26   single    1.496  0.020  1.496
 MOJ  C26  H26   single    0.970  0.020  1.090
 MOJ  C26  H26A  single    0.970  0.020  1.090
 MOJ  C26  H26B  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
 MOJ  C15   C14  C13   121.85  3.000
 MOJ  C13   C14  F23   118.98  3.000
 MOJ  C15   C14  F23   119.17  3.000
 MOJ  H13   C13  C12   120.35  3.000
 MOJ  H13   C13  C14   119.93  3.000
 MOJ  C12   C13  C14   119.71  3.000
 MOJ  C11   C12  C17   122.84  3.000
 MOJ  C17   C12  C13   117.20  3.000
 MOJ  C11   C12  C13   119.97  3.000
 MOJ  C18   C17  C22   117.20  3.000
 MOJ  C22   C17  C12   121.37  3.000
 MOJ  C18   C17  C12   121.39  3.000
 MOJ  H22   C22  N21   116.30  3.000
 MOJ  H22   C22  C17   119.70  3.000
 MOJ  N21   C22  C17   124.00  3.000
 MOJ  C20   N21  C22   117.98  3.000
 MOJ  H20   C20  C19   120.35  3.000
 MOJ  H20   C20  N21   116.62  3.000
 MOJ  C19   C20  N21   123.03  3.000
 MOJ  H19   C19  C18   121.08  3.000
 MOJ  H19   C19  C20   120.37  3.000
 MOJ  C18   C19  C20   118.55  3.000
 MOJ  H18   C18  C19   120.41  3.000
 MOJ  H18   C18  C17   120.34  3.000
 MOJ  C19   C18  C17   119.24  3.000
 MOJ  H15   C15  C16   121.12  3.000
 MOJ  H15   C15  C14   120.89  3.000
 MOJ  C16   C15  C14   117.98  3.000
 MOJ  H16   C16  C11   119.64  3.000
 MOJ  H16   C16  C15   118.02  3.000
 MOJ  C11   C16  C15   122.34  3.000
 MOJ  C9    C11  C16   119.14  3.000
 MOJ  C9    C11  C12   122.69  3.000
 MOJ  C16   C11  C12   118.15  3.000
 MOJ  H9    C9   C10   107.97  3.000
 MOJ  H9    C9   C8    106.82  3.000
 MOJ  C10   C9   C8    108.96  3.000
 MOJ  H9    C9   C11   108.96  3.000
 MOJ  C8    C9   C11   111.76  3.000
 MOJ  C10   C9   C11   112.15  3.000
 MOJ  H8A   C8   H8    106.84  3.000
 MOJ  H8A   C8   C7    110.62  3.000
 MOJ  H8    C8   C7    108.47  3.000
 MOJ  H8A   C8   C9    109.97  3.000
 MOJ  H8    C8   C9    110.12  3.000
 MOJ  C7    C8   C9    110.73  3.000
 MOJ  C2    C7   N24   118.53  3.000
 MOJ  N24   C7   C8    123.73  3.000
 MOJ  C2    C7   C8    117.74  3.000
 MOJ  O25   N24  C7    113.89  3.000
 MOJ  HO25  O25  N24   103.65  3.000
 MOJ  C1    C2   C3    115.14  3.000
 MOJ  C1    C2   C7    125.38  3.000
 MOJ  C3    C2   C7    119.48  3.000
 MOJ  H10A  C10  H10   106.10  3.000
 MOJ  H10A  C10  C3    107.89  3.000
 MOJ  H10   C10  C3    108.60  3.000
 MOJ  H10A  C10  C9    109.91  3.000
 MOJ  H10   C10  C9    111.45  3.000
 MOJ  C3    C10  C9    112.62  3.000
 MOJ  N4    C3   C10   114.88  3.000
 MOJ  N4    C3   C2    123.02  3.000
 MOJ  C10   C3   C2    122.09  3.000
 MOJ  C5    N4   C3    117.01  3.000
 MOJ  N6    C5   N27   117.17  3.000
 MOJ  N6    C5   N4    125.17  3.000
 MOJ  N27   C5   N4    117.65  3.000
 MOJ  HN2A  N27  HN27  117.61  3.000
 MOJ  HN2A  N27  C5    119.16  3.000
 MOJ  HN27  N27  C5    119.22  3.000
 MOJ  C1    N6   C5    118.32  3.000
 MOJ  C26   C1   N6    114.40  3.000
 MOJ  C26   C1   C2    124.26  3.000
 MOJ  N6    C1   C2    121.34  3.000
 MOJ  H26B  C26  H26A  109.36  3.000
 MOJ  H26B  C26  H26   106.26  3.000
 MOJ  H26A  C26  H26   109.12  3.000
 MOJ  H26B  C26  C1    111.44  3.000
 MOJ  H26A  C26  C1    109.10  3.000
 MOJ  H26   C26  C1    111.50  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
 MOJ  CONST_01  C11   C16  C15  C14    0.00   0.0  0
 MOJ  CONST_02  C11   C12  C13  C14    0.00   0.0  0
 MOJ  CONST_03  C17   C12  C13  C14  180.00   0.0  0
 MOJ  CONST_04  C16   C15  C14  C13    0.00   0.0  0
 MOJ  CONST_05  C16   C11  C12  C13    0.00   0.0  0
 MOJ  CONST_08  C15   C14  C13  C12    0.00   0.0  0
 MOJ  CONST_09  C15   C16  C11  C12    0.00   0.0  0
 MOJ  CONST_10  C19   C18  C17  C12  180.00   0.0  0
 MOJ  CONST_11  N21   C22  C17  C12  180.00   0.0  0
 MOJ  CONST_12  C16   C11  C12  C17  180.00   0.0  0
 MOJ  CONST_13  C20   C19  C18  C17    0.00   0.0  0
 MOJ  CONST_14  C20   N21  C22  C17    0.00   0.0  0
 MOJ  CONST_16  C19   C18  C17  C22    0.00   0.0  0
 MOJ  CONST_17  C19   C20  N21  C22    0.00   0.0  0
 MOJ  CONST_18  C18   C17  C22  N21    0.00   0.0  0
 MOJ  CONST_19  C18   C19  C20  N21    0.00   0.0  0
 MOJ  CONST_21  C5    N4   C3   C2     0.00   0.0  0
 MOJ  CONST_22  C5    N6   C1   C2     0.00   0.0  0
 MOJ  CONST_23  N6    C1   C2   C3     0.00   0.0  0
 MOJ  CONST_24  N6    C5   N4   C3     0.00   0.0  0
 MOJ  CONST_25  C1    C2   C3   N4     0.00   0.0  0
 MOJ  CONST_26  C1    N6   C5   N4     0.00   0.0  0
 MOJ  CONST_27  C9    C11  C12  C13  180.00   0.0  0
 MOJ  CONST_28  C9    C11  C12  C17    0.00   0.0  0
 MOJ  CONST_29  C9    C11  C16  C15  180.00   0.0  0
 MOJ  CONST_30  C16   C15  C14  F23  180.00   0.0  0
 MOJ  CONST_31  C12   C13  C14  F23  180.00   0.0  0
 MOJ  CONST_32  C26   C1   C2   C7     0.00   0.0  0
 MOJ  CONST_33  C26   C1   C2   C3   180.00   0.0  0
 MOJ  CONST_34  N27   C5   N4   C3   180.00   0.0  0
 MOJ  CONST_35  C26   C1   N6   C5   180.00   0.0  0
 MOJ  CONST_36  C1    N6   C5   N27  180.00   0.0  0
 MOJ  CONST_37  H16   C16  C15  C14  180.00   0.0  0
 MOJ  CONST_38  H15   C15  C14  C13  180.00   0.0  0
 MOJ  CONST_39  H18   C18  C17  C12    0.00   0.0  0
 MOJ  CONST_40  H22   C22  C17  C12    0.00   0.0  0
 MOJ  CONST_41  H13   C13  C12  C17    0.00   0.0  0
 MOJ  CONST_42  H19   C19  C18  C17  180.00   0.0  0
 MOJ  CONST_43  H20   C20  N21  C22  180.00   0.0  0
 MOJ  CONST_44  HN27  N27  C5   N4     0.00   0.0  0
 MOJ  CONST_45  HN2A  N27  C5   N4   180.00   0.0  0
 MOJ  Var_01    C2    C3   C10  C9   -22.99  30.0  1
 MOJ  Var_02    C2    C7   C8   C9    39.53  30.0  1
 MOJ  Var_03    C3    C2   C7   C8    -9.73  30.0  1
 MOJ  Var_04    H26   C26  C1   C2    65.35  30.0  2

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
 MOJ  chir_01  C9  C11  C10  C8  negativ

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
 MOJ  plan-1  C12   0.020
 MOJ  plan-1  C17   0.020
 MOJ  plan-1  C22   0.020
 MOJ  plan-1  N21   0.020
 MOJ  plan-1  C20   0.020
 MOJ  plan-1  C19   0.020
 MOJ  plan-1  C18   0.020
 MOJ  plan-1  H22   0.020
 MOJ  plan-1  H20   0.020
 MOJ  plan-1  H19   0.020
 MOJ  plan-1  H18   0.020
 MOJ  plan-2  F23   0.020
 MOJ  plan-2  C14   0.020
 MOJ  plan-2  C13   0.020
 MOJ  plan-2  C12   0.020
 MOJ  plan-2  C17   0.020
 MOJ  plan-2  C15   0.020
 MOJ  plan-2  C16   0.020
 MOJ  plan-2  C11   0.020
 MOJ  plan-2  C9    0.020
 MOJ  plan-2  H13   0.020
 MOJ  plan-2  H15   0.020
 MOJ  plan-2  H16   0.020
 MOJ  plan-3  C5    0.020
 MOJ  plan-3  N27   0.020
 MOJ  plan-3  HN27  0.020
 MOJ  plan-3  HN2A  0.020
 MOJ  plan-4  C7    0.020
 MOJ  plan-4  C2    0.020
 MOJ  plan-4  C10   0.020
 MOJ  plan-4  C3    0.020
 MOJ  plan-4  N4    0.020
 MOJ  plan-4  C5    0.020
 MOJ  plan-4  N27   0.020
 MOJ  plan-4  N6    0.020
 MOJ  plan-4  C1    0.020
 MOJ  plan-4  C26   0.020

