# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 22 16:34:34 2020
#   Inital geometry file: a 127 line input string
#   Ligand name: 2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN(CC(=O)N1CCCc2ccccc12)CC3=NC(=O)c4ccccc4N3
#
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
 1FG  1FG  2-({[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl](methyl)amino}methyl)quinazolin-4(1H)-one  ligand  49  27  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_1FG
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
 1FG  O2   O  O     0  -0.459   4.0175  -2.6056  -0.8807
 1FG  C15  C  CR6   0   0.439   3.9407  -1.4159  -0.6122
 1FG  N3   N  N     0  -0.466   2.7413  -0.7528  -0.7185
 1FG  C16  C  CR66  0  -0.149   5.1132  -0.6433  -0.1729
 1FG  C21  C  CR66  0   0.421   4.9565   0.7106   0.1231
 1FG  C20  C  CR16  0  -0.321   6.0371   1.4867   0.5457
 1FG  C19  C  CR16  0  -0.244   7.2748   0.8924   0.6682
 1FG  C18  C  CR16  0  -0.254   7.4512  -0.4638   0.3753
 1FG  C17  C  CR16  0  -0.287   6.3782  -1.2222  -0.0414
 1FG  N4   N  NR16  0  -0.716   3.6985   1.2488  -0.0132
 1FG  C14  C  CR6   0   0.447   2.6618   0.5067  -0.4271
 1FG  C13  C  CH2   0  -0.362   1.3498   1.2330  -0.5845
 1FG  N1   N  NT    0  -0.392   0.2582   0.4992   0.0051
 1FG  C1   C  CH3   0  -0.544   0.3814   0.4324   1.4484
 1FG  C2   C  CH2   0  -0.434  -1.0165   1.0344  -0.4036
 1FG  C3   C  C     0   0.528  -2.1295  -0.0067  -0.3031
 1FG  O1   O  O     0  -0.460  -1.8927  -1.1549   0.0170
 1FG  N2   N  NR6   0  -0.559  -3.3895   0.4218  -0.6138
 1FG  C12  C  CR66  0   0.301  -4.5095  -0.4144  -0.3757
 1FG  C11  C  CR16  0  -0.273  -4.5632  -1.7120  -0.8848
 1FG  C10  C  CR16  0  -0.279  -5.6718  -2.5069  -0.6525
 1FG  C9   C  CR16  0  -0.250  -6.7444  -2.0084   0.0780
 1FG  C8   C  CR16  0  -0.309  -6.7000  -0.7092   0.5526
 1FG  C7   C  CR66  0   0.059  -5.5910   0.1086   0.3384
 1FG  C6   C  C     0  -0.487  -5.6199   1.5351   0.8329
 1FG  C5   C  C     0  -0.443  -4.3432   2.3202   0.5418
 1FG  C4   C  C     0  -0.365  -3.7387   1.8304  -0.7620
 1FG  H1   H  HCR6  0   0.284   5.8987   2.5368   0.7704
 1FG  H2   H  HCR6  0   0.274   8.1191   1.4858   0.9933
 1FG  H3   H  HCR6  0   0.267   8.4296  -0.9135   0.4766
 1FG  H4   H  HCR6  0   0.268   6.5049  -2.2718  -0.2704
 1FG  H5   H  HNR6  0   0.432   3.5547   2.2237   0.2086
 1FG  H6   H  HCH2  0   0.232   1.4494   2.2570  -0.1879
 1FG  H7   H  HCH2  0   0.292   1.1777   1.3344  -1.6599
 1FG  H9   H  HCH3  0   0.203   0.3690   1.4258   1.9223
 1FG  H10  H  HCH3  0   0.252  -0.4305  -0.1541   1.8720
 1FG  H11  H  HCH3  0   0.244   1.3116  -0.0619   1.7308
 1FG  H12  H  HCH2  0   0.245  -1.2839   1.9345   0.1723
 1FG  H13  H  HCH2  0   0.293  -0.9558   1.3533  -1.4485
 1FG  H14  H  HCR6  0   0.260  -3.7456  -2.0974  -1.4759
 1FG  H15  H  HCR6  0   0.255  -5.7025  -3.5125  -1.0510
 1FG  H16  H  HCR6  0   0.253  -7.6136  -2.6258   0.2638
 1FG  H17  H  HCR6  0   0.250  -7.5437  -0.3108   1.1048
 1FG  H18  H  H     0   0.255  -6.4645   2.0343   0.3498
 1FG  H19  H  H     0   0.261  -5.8389   1.5483   1.9027
 1FG  H20  H  H     0   0.250  -4.5628   3.3870   0.4858
 1FG  H21  H  H     0   0.237  -3.6093   2.1864   1.3410
 1FG  H22  H  H     0   0.282  -2.8732   2.4143  -1.0590
 1FG  H23  H  H     0   0.268  -4.4600   1.9178  -1.5779

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
 1FG  O2   C15  double    1.222  0.020  1.222
 1FG  N3   C15  single    1.375  0.020  1.375
 1FG  N3   C14  double    1.295  0.020  1.295
 1FG  C15  C16  single    1.471  0.020  1.471
 1FG  C5   C6   single    1.527  0.020  1.527
 1FG  C5   C4   single    1.518  0.020  1.518
 1FG  C6   C7   single    1.510  0.020  1.510
 1FG  C4   N2   single    1.459  0.020  1.459
 1FG  C13  C14  single    1.508  0.020  1.508
 1FG  C13  N1   single    1.442  0.020  1.442
 1FG  C14  N4   single    1.340  0.020  1.340
 1FG  C16  C17  aromatic  1.397  0.020  1.397
 1FG  C16  C21  aromatic  1.395  0.020  1.395
 1FG  C17  C18  aromatic  1.378  0.020  1.378
 1FG  C7   C8   aromatic  1.394  0.020  1.394
 1FG  C7   C12  aromatic  1.398  0.020  1.398
 1FG  C8   C9   aromatic  1.384  0.020  1.384
 1FG  N2   C12  single    1.418  0.020  1.418
 1FG  N2   C3   single    1.367  0.020  1.367
 1FG  N4   C21  single    1.375  0.020  1.375
 1FG  N1   C1   single    1.450  0.020  1.450
 1FG  N1   C2   single    1.442  0.020  1.442
 1FG  C21  C20  aromatic  1.396  0.020  1.396
 1FG  C12  C11  aromatic  1.395  0.020  1.395
 1FG  C18  C19  aromatic  1.399  0.020  1.399
 1FG  C2   C3   single    1.527  0.020  1.527
 1FG  C9   C10  aromatic  1.390  0.020  1.390
 1FG  C3   O1   double    1.215  0.020  1.215
 1FG  C11  C10  aromatic  1.384  0.020  1.384
 1FG  C20  C19  aromatic  1.378  0.020  1.378
 1FG  C20  H1   single    0.930  0.020  1.080
 1FG  C19  H2   single    0.930  0.020  1.080
 1FG  C18  H3   single    0.930  0.020  1.080
 1FG  C17  H4   single    0.930  0.020  1.080
 1FG  N4   H5   single    0.860  0.020  1.020
 1FG  C13  H6   single    0.970  0.020  1.090
 1FG  C13  H7   single    0.970  0.020  1.090
 1FG  C1   H9   single    0.970  0.020  1.090
 1FG  C1   H10  single    0.970  0.020  1.090
 1FG  C1   H11  single    0.970  0.020  1.090
 1FG  C2   H12  single    0.970  0.020  1.090
 1FG  C2   H13  single    0.970  0.020  1.090
 1FG  C11  H14  single    0.930  0.020  1.080
 1FG  C10  H15  single    0.930  0.020  1.080
 1FG  C9   H16  single    0.930  0.020  1.080
 1FG  C8   H17  single    0.930  0.020  1.080
 1FG  C6   H18  single    0.970  0.020  1.090
 1FG  C6   H19  single    0.970  0.020  1.090
 1FG  C5   H20  single    0.970  0.020  1.090
 1FG  C5   H21  single    0.970  0.020  1.090
 1FG  C4   H22  single    0.970  0.020  1.090
 1FG  C4   H23  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
 1FG  C16  C15  N3   117.72  3.000
 1FG  C16  C15  O2   121.78  3.000
 1FG  N3   C15  O2   120.50  3.000
 1FG  C14  N3   C15  120.35  3.000
 1FG  C17  C16  C21  118.94  3.000
 1FG  C21  C16  C15  118.92  3.000
 1FG  C17  C16  C15  122.14  3.000
 1FG  N4   C21  C20  121.37  3.000
 1FG  C20  C21  C16  121.13  3.000
 1FG  N4   C21  C16  117.49  3.000
 1FG  H1   C20  C19  120.96  3.000
 1FG  H1   C20  C21  120.20  3.000
 1FG  C19  C20  C21  118.84  3.000
 1FG  H2   C19  C18  119.76  3.000
 1FG  H2   C19  C20  119.40  3.000
 1FG  C18  C19  C20  120.84  3.000
 1FG  H3   C18  C17  120.24  3.000
 1FG  H3   C18  C19  119.84  3.000
 1FG  C17  C18  C19  119.91  3.000
 1FG  H4   C17  C18  120.45  3.000
 1FG  H4   C17  C16  119.22  3.000
 1FG  C18  C17  C16  120.34  3.000
 1FG  H5   N4   C14  119.47  3.000
 1FG  H5   N4   C21  119.09  3.000
 1FG  C14  N4   C21  121.43  3.000
 1FG  C13  C14  N4   116.00  3.000
 1FG  N4   C14  N3   124.08  3.000
 1FG  C13  C14  N3   119.89  3.000
 1FG  H7   C13  H6   106.37  3.000
 1FG  H7   C13  N1   109.28  3.000
 1FG  H6   C13  N1   113.21  3.000
 1FG  H7   C13  C14  106.51  3.000
 1FG  H6   C13  C14  109.34  3.000
 1FG  N1   C13  C14  111.77  3.000
 1FG  C2   N1   C1   111.99  3.000
 1FG  C2   N1   C13  111.38  3.000
 1FG  C1   N1   C13  111.48  3.000
 1FG  H11  C1   H10  106.95  3.000
 1FG  H11  C1   H9   107.89  3.000
 1FG  H10  C1   H9   108.10  3.000
 1FG  H11  C1   N1   110.55  3.000
 1FG  H10  C1   N1   110.43  3.000
 1FG  H9   C1   N1   112.70  3.000
 1FG  H13  C2   H12  105.93  3.000
 1FG  H13  C2   C3   107.58  3.000
 1FG  H12  C2   C3   110.23  3.000
 1FG  H13  C2   N1   109.26  3.000
 1FG  H12  C2   N1   111.70  3.000
 1FG  C3   C2   N1   111.87  3.000
 1FG  N2   C3   O1   122.40  3.000
 1FG  O1   C3   C2   121.29  3.000
 1FG  N2   C3   C2   116.30  3.000
 1FG  C4   N2   C12  113.42  3.000
 1FG  C12  N2   C3   120.34  3.000
 1FG  C4   N2   C3   123.13  3.000
 1FG  C7   C12  C11  120.32  3.000
 1FG  C11  C12  N2   121.18  3.000
 1FG  C7   C12  N2   118.45  3.000
 1FG  H14  C11  C10  119.57  3.000
 1FG  H14  C11  C12  120.16  3.000
 1FG  C10  C11  C12  120.26  3.000
 1FG  H15  C10  C9   120.32  3.000
 1FG  H15  C10  C11  119.65  3.000
 1FG  C9   C10  C11  120.03  3.000
 1FG  H16  C9   C8   120.17  3.000
 1FG  H16  C9   C10  120.35  3.000
 1FG  C8   C9   C10  119.48  3.000
 1FG  H17  C8   C7   118.79  3.000
 1FG  H17  C8   C9   119.65  3.000
 1FG  C7   C8   C9   121.56  3.000
 1FG  C6   C7   C8   119.24  3.000
 1FG  C8   C7   C12  118.32  3.000
 1FG  C6   C7   C12  122.39  3.000
 1FG  H19  C6   H18  105.80  3.000
 1FG  H19  C6   C5   110.38  3.000
 1FG  H18  C6   C5   109.08  3.000
 1FG  H19  C6   C7   109.64  3.000
 1FG  H18  C6   C7   107.54  3.000
 1FG  C5   C6   C7   114.03  3.000
 1FG  H21  C5   H20  107.00  3.000
 1FG  H21  C5   C4   108.73  3.000
 1FG  H20  C5   C4   110.59  3.000
 1FG  H21  C5   C6   111.04  3.000
 1FG  H20  C5   C6   110.15  3.000
 1FG  C4   C5   C6   109.31  3.000
 1FG  H23  C4   H22  106.20  3.000
 1FG  H23  C4   C5   110.65  3.000
 1FG  H22  C4   C5   112.26  3.000
 1FG  H23  C4   N2   108.13  3.000
 1FG  H22  C4   N2   110.87  3.000
 1FG  C5   C4   N2   108.64  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
 1FG  CONST_01  C19  C18  C17  C16    0.00   0.0  0
 1FG  CONST_02  C19  C20  C21  C16    0.00   0.0  0
 1FG  CONST_03  C18  C17  C16  C21    0.00   0.0  0
 1FG  CONST_04  C18  C19  C20  C21    0.00   0.0  0
 1FG  CONST_05  C17  C16  C21  C20    0.00   0.0  0
 1FG  CONST_06  C17  C18  C19  C20    0.00   0.0  0
 1FG  CONST_07  C9   C8   C7   C12    0.00   0.0  0
 1FG  CONST_08  C9   C10  C11  C12    0.00   0.0  0
 1FG  CONST_09  C8   C7   C12  C11    0.00   0.0  0
 1FG  CONST_10  C8   C9   C10  C11    0.00   0.0  0
 1FG  CONST_11  C7   C8   C9   C10    0.00   0.0  0
 1FG  CONST_12  C7   C12  C11  C10    0.00   0.0  0
 1FG  CONST_13  N4   C14  N3   C15    0.00   0.0  0
 1FG  CONST_14  C21  N4   C14  N3     0.00   0.0  0
 1FG  CONST_15  C13  C14  N3   C15  180.00   0.0  0
 1FG  CONST_16  C13  C14  N4   C21  180.00   0.0  0
 1FG  CONST_17  H4   C17  C16  C15    0.00   0.0  0
 1FG  CONST_18  H3   C18  C17  C16  180.00   0.0  0
 1FG  CONST_19  H1   C20  C21  C16  180.00   0.0  0
 1FG  CONST_20  H2   C19  C20  C21  180.00   0.0  0
 1FG  CONST_21  H14  C11  C12  N2     0.00   0.0  0
 1FG  CONST_22  H17  C8   C7   C12  180.00   0.0  0
 1FG  CONST_23  H15  C10  C11  C12  180.00   0.0  0
 1FG  CONST_24  H16  C9   C10  C11  180.00   0.0  0
 1FG  CONST_25  H5   N4   C14  N3   180.00   0.0  0
 1FG  CONST_26  C4   N2   C3   C2     0.00   0.0  0
 1FG  CONST_27  C12  N2   C3   C2   180.00   0.0  0
 1FG  CONST_28  C4   N2   C3   O1   180.00   0.0  0
 1FG  CONST_29  C12  N2   C3   O1     0.00   0.0  0
 1FG  Var_01    C6   C5   C4   N2   -61.89  30.0  1
 1FG  Var_02    C5   C6   C7   C12   -2.82  30.0  1
 1FG  Var_03    C5   C4   N2   C12   62.95  30.0  1
 1FG  Var_04    C4   N2   C12  C11  145.39  30.0  1
 1FG  Var_05    C4   C5   C6   C7    32.33  30.0  1
 1FG  Var_06    N1   C13  C14  N3    47.74  30.0  2
 1FG  Var_07    C1   N1   C13  C14   67.13  30.0  3
 1FG  Var_08    N2   C3   C2   N1   177.24  30.0  3
 1FG  Var_09    C3   C2   N1   C13  156.09  30.0  3
 1FG  Var_10    H9   C1   N1   C13   61.00  30.0  3

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
 1FG  plan-1  O2   0.020
 1FG  plan-1  C15  0.020
 1FG  plan-1  N3   0.020
 1FG  plan-1  C16  0.020
 1FG  plan-1  C21  0.020
 1FG  plan-1  C20  0.020
 1FG  plan-1  C19  0.020
 1FG  plan-1  C18  0.020
 1FG  plan-1  C17  0.020
 1FG  plan-1  N4   0.020
 1FG  plan-1  C14  0.020
 1FG  plan-1  C13  0.020
 1FG  plan-1  H1   0.020
 1FG  plan-1  H2   0.020
 1FG  plan-1  H3   0.020
 1FG  plan-1  H4   0.020
 1FG  plan-1  H5   0.020
 1FG  plan-2  N2   0.020
 1FG  plan-2  C12  0.020
 1FG  plan-2  C11  0.020
 1FG  plan-2  C10  0.020
 1FG  plan-2  C9   0.020
 1FG  plan-2  C8   0.020
 1FG  plan-2  C7   0.020
 1FG  plan-2  C6   0.020
 1FG  plan-2  H14  0.020
 1FG  plan-2  H15  0.020
 1FG  plan-2  H16  0.020
 1FG  plan-2  H17  0.020
 1FG  plan-3  C2   0.020
 1FG  plan-3  C3   0.020
 1FG  plan-3  O1   0.020
 1FG  plan-3  N2   0.020
 1FG  plan-3  C12  0.020
 1FG  plan-3  C4   0.020

