# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Mar 22 16:42:03 2022
#   Inital geometry file: a 69 line input string
#   Ligand name: 2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)C1=NC(=O)NC2=C1CCCC2
#
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
 TJS  TJS  '2-oxo-1,2,5,6,7,8-hexahydroquinazoline-4-carboxylic acid'  ligand  23  14  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TJS
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
 TJS  C9  C  CH2    0  -0.525  35.2059  -25.2992  15.7873
 TJS  N1  N  N      0  -0.506  36.9539  -22.1274  13.5599
 TJS  C7  C  CH2    0  -0.450  33.8056  -23.6232  17.0069
 TJS  C5  C  CR6    0  -0.079  35.5678  -22.8292  15.4101
 TJS  C6  C  CH2    0  -0.491  34.6909  -22.4605  16.5756
 TJS  C8  C  CH2    0  -0.446  34.6278  -24.8975  17.1380
 TJS  N2  N  NR16   0  -0.697  36.5716  -24.3911  13.9895
 TJS  C4  C  CR6    0   0.426  35.7890  -24.1291  15.0615
 TJS  O3  O  OC    -1  -0.584  36.7256  -20.0427  15.9630
 TJS  O2  O  O      0  -0.576  35.3382  -19.7009  14.2312
 TJS  C2  C  CR6    0   0.146  36.2101  -21.8528  14.6023
 TJS  C1  C  CR6    0   0.531  37.1700  -23.4235  13.2011
 TJS  O1  O  O      0  -0.506  37.8535  -23.7531  12.2418
 TJS  H1  H  HCH2   0   0.273  34.4236  -25.7347  15.1568
 TJS  H2  H  HCH2   0   0.273  35.9693  -26.0730  15.9036
 TJS  H3  H  HCH2   0   0.241  33.3169  -23.3832  17.9524
 TJS  H4  H  HCH2   0   0.226  33.0116  -23.7773  16.2700
 TJS  H6  H  HCH2   0   0.239  35.3089  -22.1378  17.4185
 TJS  H7  H  HCH2   0   0.244  34.0693  -21.6016  16.3106
 TJS  H8  H  HCH2   0   0.246  34.0217  -25.7164  17.5275
 TJS  H9  H  HCH2   0   0.233  35.4380  -24.7368  17.8548
 TJS  H5  H  HNR6   0   0.415  36.7383  -25.3557  13.7327
 TJS  C3  C  C      0   0.366  36.0714  -20.3818  14.9630

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
 TJS  O1  C1  double  1.223  0.020  1.223
 TJS  C1  N1  single  1.362  0.020  1.362
 TJS  C1  N2  single  1.384  0.020  1.384
 TJS  N1  C2  double  1.310  0.020  1.310
 TJS  N2  C4  single  1.353  0.020  1.353
 TJS  O2  C3  deloc   1.240  0.020  1.240
 TJS  C2  C3  single  1.521  0.020  1.521
 TJS  C2  C5  single  1.421  0.020  1.421
 TJS  C3  O3  deloc   1.242  0.020  1.242
 TJS  C4  C5  double  1.364  0.020  1.364
 TJS  C4  C9  single  1.495  0.020  1.495
 TJS  C5  C6  single  1.504  0.020  1.504
 TJS  C9  C8  single  1.523  0.020  1.523
 TJS  C6  C7  single  1.524  0.020  1.524
 TJS  C7  C8  single  1.522  0.020  1.522
 TJS  C9  H1  single  0.970  0.020  1.090
 TJS  C9  H2  single  0.970  0.020  1.090
 TJS  C7  H3  single  0.970  0.020  1.090
 TJS  C7  H4  single  0.970  0.020  1.090
 TJS  C6  H6  single  0.970  0.020  1.090
 TJS  C6  H7  single  0.970  0.020  1.090
 TJS  C8  H8  single  0.970  0.020  1.090
 TJS  C8  H9  single  0.970  0.020  1.090
 TJS  N2  H5  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
 TJS  H2  C9  H1  106.18  3.000
 TJS  H2  C9  C4  109.47  3.000
 TJS  H1  C9  C4  108.08  3.000
 TJS  H2  C9  C8  110.94  3.000
 TJS  H1  C9  C8  110.14  3.000
 TJS  C4  C9  C8  111.84  3.000
 TJS  C1  N1  C2  119.95  3.000
 TJS  H4  C7  H3  106.83  3.000
 TJS  H4  C7  C8  109.40  3.000
 TJS  H3  C7  C8  110.58  3.000
 TJS  H4  C7  C6  109.78  3.000
 TJS  H3  C7  C6  109.73  3.000
 TJS  C8  C7  C6  110.45  3.000
 TJS  C2  C5  C4  115.87  3.000
 TJS  C4  C5  C6  121.74  3.000
 TJS  C2  C5  C6  122.38  3.000
 TJS  H7  C6  H6  106.05  3.000
 TJS  H7  C6  C5  109.65  3.000
 TJS  H6  C6  C5  109.87  3.000
 TJS  H7  C6  C7  109.75  3.000
 TJS  H6  C6  C7  109.59  3.000
 TJS  C5  C6  C7  111.77  3.000
 TJS  H9  C8  H8  106.73  3.000
 TJS  H9  C8  C7  109.49  3.000
 TJS  H8  C8  C7  111.05  3.000
 TJS  H9  C8  C9  109.80  3.000
 TJS  H8  C8  C9  109.24  3.000
 TJS  C7  C8  C9  110.45  3.000
 TJS  H5  N2  C1  116.78  3.000
 TJS  H5  N2  C4  118.75  3.000
 TJS  C1  N2  C4  124.47  3.000
 TJS  N2  C4  C5  118.75  3.000
 TJS  C5  C4  C9  123.96  3.000
 TJS  N2  C4  C9  117.30  3.000
 TJS  C3  C2  C5  119.25  3.000
 TJS  C5  C2  N1  124.42  3.000
 TJS  C3  C2  N1  116.32  3.000
 TJS  O1  C1  N2  119.99  3.000
 TJS  N2  C1  N1  116.52  3.000
 TJS  O1  C1  N1  123.48  3.000
 TJS  C2  C3  O2  116.43  3.000
 TJS  C2  C3  O3  114.01  3.000
 TJS  O2  C3  O3  129.56  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
 TJS  CONST_01  C4  N2  C1  N1    0.00   0.0  0
 TJS  CONST_02  C2  N1  C1  N2    0.00   0.0  0
 TJS  CONST_03  O1  C1  N2  C4  180.00   0.0  0
 TJS  CONST_04  O1  C1  N1  C2  180.00   0.0  0
 TJS  CONST_05  H5  N2  C1  N1  180.00   0.0  0
 TJS  Var_01    C6  C7  C8  C9  -63.46  30.0  1
 TJS  Var_02    C2  C5  C6  C7  162.86  30.0  1
 TJS  Var_03    C4  C9  C8  C7   44.88  30.0  1
 TJS  Var_04    C8  C9  C4  C5  -13.91  30.0  1
 TJS  Var_05    C8  C7  C6  C5   47.95  30.0  1
 TJS  Var_06    O2  C3  C2  N1   74.37  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
 TJS  plan-1  C9  0.020
 TJS  plan-1  N1  0.020
 TJS  plan-1  C5  0.020
 TJS  plan-1  C6  0.020
 TJS  plan-1  N2  0.020
 TJS  plan-1  C4  0.020
 TJS  plan-1  C2  0.020
 TJS  plan-1  C1  0.020
 TJS  plan-1  O1  0.020
 TJS  plan-1  H5  0.020
 TJS  plan-1  C3  0.020
 TJS  plan-2  O3  0.020
 TJS  plan-2  O2  0.020
 TJS  plan-2  C2  0.020
 TJS  plan-2  C3  0.020

