# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Apr 26 14:17:43 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: 4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC1(C)CC(=O)c2c(N)ncnc2C1
#
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
 OA3  OA3  4-amino-7,7-dimethyl-7,8-dihydroquinazolin-5(6H)-one  ligand  27  14  .  2021-08-17  2021-08-17  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_OA3
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
 OA3  O8    O  O     0  -0.436  -0.0727  -2.6001  -0.3009
 OA3  C3    C  C     0   0.403   0.2983  -1.4354  -0.3297
 OA3  C7    C  CH2   0  -0.534   1.7493  -1.1019  -0.5576
 OA3  C11   C  CT    0  -0.144   2.2036   0.2021   0.0994
 OA3  C38   C  CH3   0  -0.638   3.6326   0.5200  -0.3310
 OA3  C40   C  CH3   0  -0.638   2.1584   0.0736   1.6235
 OA3  C5    C  CH2   0  -0.492   1.2698   1.3135  -0.3777
 OA3  C2    C  CR6   0   0.282  -0.1815   1.0012  -0.1951
 OA3  N6    N  N     0  -0.462  -1.0035   2.0401  -0.0663
 OA3  C12   C  CR16  0   0.062  -2.2916   1.7495   0.0656
 OA3  N9    N  N     0  -0.453  -2.8517   0.5631   0.0922
 OA3  C4    C  CR6   0   0.516  -2.0405  -0.5016  -0.0291
 OA3  C1    C  CR6   0  -0.219  -0.6360  -0.3180  -0.1874
 OA3  N10   N  NH2   0  -0.810  -2.6199  -1.6946   0.0059
 OA3  H71C  H  HCH2  0   0.268   2.3581  -1.9463  -0.2251
 OA3  H72C  H  HCH2  0   0.279   1.8849  -1.0256  -1.6446
 OA3  H381  H  HCH3  0   0.228   3.7081   0.6316  -1.4144
 OA3  H382  H  HCH3  0   0.234   3.9772   1.4493   0.1264
 OA3  H383  H  HCH3  0   0.233   4.3175  -0.2739  -0.0259
 OA3  H401  H  HCH3  0   0.234   2.8238  -0.7240   1.9595
 OA3  H402  H  HCH3  0   0.234   2.4833   1.0010   2.0991
 OA3  H403  H  HCH3  0   0.232   1.1593  -0.1534   2.0006
 OA3  H51C  H  HCH2  0   0.265   1.4945   2.2590   0.1208
 OA3  H52C  H  HCH2  0   0.275   1.4329   1.4866  -1.4493
 OA3  H12   H  HCR6  0   0.260  -2.9642   2.5956   0.1678
 OA3  H101  H  HNH2  0   0.402  -3.6204  -1.7522   0.0959
 OA3  H102  H  HNH2  0   0.419  -2.0725  -2.5336  -0.0935

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
 OA3  O8   C3    double    1.223  0.020  1.223
 OA3  C3   C7    single    1.506  0.020  1.506
 OA3  C3   C1    single    1.464  0.020  1.464
 OA3  C7   C11   single    1.529  0.020  1.529
 OA3  C11  C38   single    1.526  0.020  1.526
 OA3  C11  C40   single    1.530  0.020  1.530
 OA3  C11  C5    single    1.528  0.020  1.528
 OA3  C5   C2    single    1.496  0.020  1.496
 OA3  C2   N6    aromatic  1.331  0.020  1.331
 OA3  C2   C1    aromatic  1.395  0.020  1.395
 OA3  N6   C12   aromatic  1.327  0.020  1.327
 OA3  C12  N9    aromatic  1.312  0.020  1.312
 OA3  N9   C4    aromatic  1.344  0.020  1.344
 OA3  C4   C1    aromatic  1.425  0.020  1.425
 OA3  C4   N10   single    1.327  0.020  1.327
 OA3  C7   H71C  single    0.970  0.020  1.090
 OA3  C7   H72C  single    0.970  0.020  1.090
 OA3  C38  H381  single    0.970  0.020  1.090
 OA3  C38  H382  single    0.970  0.020  1.090
 OA3  C38  H383  single    0.970  0.020  1.090
 OA3  C40  H401  single    0.970  0.020  1.090
 OA3  C40  H402  single    0.970  0.020  1.090
 OA3  C40  H403  single    0.970  0.020  1.090
 OA3  C5   H51C  single    0.970  0.020  1.090
 OA3  C5   H52C  single    0.970  0.020  1.090
 OA3  C12  H12   single    0.930  0.020  1.080
 OA3  N10  H101  single    0.860  0.020  1.020
 OA3  N10  H102  single    0.860  0.020  1.020

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
 OA3  C1    C3   C7    117.43  3.000
 OA3  C1    C3   O8    122.09  3.000
 OA3  C7    C3   O8    120.45  3.000
 OA3  H72C  C7   H71C  106.62  3.000
 OA3  H72C  C7   C11   109.23  3.000
 OA3  H71C  C7   C11   111.26  3.000
 OA3  H72C  C7   C3    106.51  3.000
 OA3  H71C  C7   C3    108.64  3.000
 OA3  C11   C7   C3    114.21  3.000
 OA3  C5    C11  C40   110.73  3.000
 OA3  C5    C11  C38   109.43  3.000
 OA3  C40   C11  C38   109.03  3.000
 OA3  C5    C11  C7    107.73  3.000
 OA3  C40   C11  C7    110.34  3.000
 OA3  C38   C11  C7    109.56  3.000
 OA3  H383  C38  H382  107.69  3.000
 OA3  H383  C38  H381  107.95  3.000
 OA3  H382  C38  H381  107.88  3.000
 OA3  H383  C38  C11   110.92  3.000
 OA3  H382  C38  C11   110.78  3.000
 OA3  H381  C38  C11   111.46  3.000
 OA3  H403  C40  H402  107.37  3.000
 OA3  H403  C40  H401  107.43  3.000
 OA3  H402  C40  H401  107.77  3.000
 OA3  H403  C40  C11   112.86  3.000
 OA3  H402  C40  C11   110.72  3.000
 OA3  H401  C40  C11   110.48  3.000
 OA3  H52C  C5   H51C  106.17  3.000
 OA3  H52C  C5   C2    107.23  3.000
 OA3  H51C  C5   C2    108.94  3.000
 OA3  H52C  C5   C11   109.19  3.000
 OA3  H51C  C5   C11   111.19  3.000
 OA3  C2    C5   C11   113.76  3.000
 OA3  C1    C2   N6    122.43  3.000
 OA3  C1    C2   C5    120.94  3.000
 OA3  N6    C2   C5    116.62  3.000
 OA3  C12   N6   C2    115.98  3.000
 OA3  H12   C12  N9    115.99  3.000
 OA3  H12   C12  N6    116.10  3.000
 OA3  N9    C12  N6    127.90  3.000
 OA3  C4    N9   C12   117.18  3.000
 OA3  N10   C4   C1    123.31  3.000
 OA3  N10   C4   N9    116.51  3.000
 OA3  C1    C4   N9    120.18  3.000
 OA3  C4    C1   C2    116.32  3.000
 OA3  C4    C1   C3    122.79  3.000
 OA3  C2    C1   C3    120.89  3.000
 OA3  H102  N10  H101  120.12  3.000
 OA3  H102  N10  C4    120.62  3.000
 OA3  H101  N10  C4    119.21  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
 OA3  CONST_01  N9    C12  N6   C2     0.00   0.0  0
 OA3  CONST_02  N9    C4   C1   C2     0.00   0.0  0
 OA3  CONST_03  C4    C1   C2   N6     0.00   0.0  0
 OA3  CONST_04  C4    N9   C12  N6     0.00   0.0  0
 OA3  CONST_05  C1    C2   N6   C12    0.00   0.0  0
 OA3  CONST_06  C1    C4   N9   C12    0.00   0.0  0
 OA3  CONST_07  N10   C4   C1   C3     0.00   0.0  0
 OA3  CONST_08  N10   C4   C1   C2   180.00   0.0  0
 OA3  CONST_09  N10   C4   N9   C12  180.00   0.0  0
 OA3  CONST_10  H12   C12  N6   C2   180.00   0.0  0
 OA3  CONST_11  H101  N10  C4   N9     0.00   0.0  0
 OA3  CONST_12  H102  N10  C4   N9   180.00   0.0  0
 OA3  Var_01    C5    C11  C7   C3   -54.43  30.0  1
 OA3  Var_02    C2    C1   C3   C7    -3.20  30.0  1
 OA3  Var_03    C2    C5   C11  C7    52.00  30.0  1
 OA3  Var_04    C1    C3   C7   C11   31.25  30.0  1
 OA3  Var_05    N6    C2   C5   C11  153.84  30.0  1
 OA3  Var_06    H381  C38  C11  C7    59.80  30.0  3
 OA3  Var_07    H401  C40  C11  C7    60.59  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
 OA3  plan-1  C4    0.020
 OA3  plan-1  N10   0.020
 OA3  plan-1  H101  0.020
 OA3  plan-1  H102  0.020
 OA3  plan-2  C3    0.020
 OA3  plan-2  C5    0.020
 OA3  plan-2  C2    0.020
 OA3  plan-2  N6    0.020
 OA3  plan-2  C12   0.020
 OA3  plan-2  N9    0.020
 OA3  plan-2  C4    0.020
 OA3  plan-2  C1    0.020
 OA3  plan-2  N10   0.020
 OA3  plan-2  H12   0.020
 OA3  plan-3  O8    0.020
 OA3  plan-3  C3    0.020
 OA3  plan-3  C7    0.020
 OA3  plan-3  C1    0.020

