# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 23:31:05 2021
#   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  24  14  .  2022-03-23  2022-11-17
;
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  -0.533  35.2276  -25.2842  15.8201
 TJS  N1   N  N     0  -0.481  36.9369  -22.1076  13.5814
 TJS  C7   C  CH2   0  -0.453  33.7980  -23.6294  17.0253
 TJS  C5   C  CR6   0  -0.053  35.5687  -22.8041  15.4539
 TJS  C6   C  CH2   0  -0.499  34.6763  -22.4530  16.6155
 TJS  C8   C  CH2   0  -0.450  34.6320  -24.8942  17.1653
 TJS  N2   N  NR16  0  -0.691  36.5919  -24.3651  14.0385
 TJS  C4   C  CR6   0   0.452  35.8078  -24.1098  15.1025
 TJS  O3   O  OH1   0  -0.574  36.4060  -20.0215  16.0632
 TJS  O2   O  O     0  -0.409  35.5579  -19.6348  14.0260
 TJS  C2   C  CR6   0   0.167  36.1922  -21.8528  14.6201
 TJS  C1   C  CR6   0   0.552  37.1856  -23.4037  13.2392
 TJS  O1   O  O     0  -0.493  37.8832  -23.7272  12.2928
 TJS  H1   H  HCH2  0   0.286  34.4540  -25.7154  15.1758
 TJS  H2   H  HCH2  0   0.285  35.9955  -26.0529  15.9350
 TJS  H3   H  HCH2  0   0.249  33.2949  -23.3951  17.9642
 TJS  H4   H  HCH2  0   0.233  33.0172  -23.7877  16.2757
 TJS  H6   H  HCH2  0   0.255  35.2838  -22.1418  17.4695
 TJS  H7   H  HCH2  0   0.255  34.0441  -21.5990  16.3620
 TJS  H8   H  HCH2  0   0.254  34.0294  -25.7207  17.5428
 TJS  H9   H  HCH2  0   0.238  35.4326  -24.7295  17.8916
 TJS  H10  H  HOH1  0   0.495  36.2827  -19.0684  16.2012
 TJS  H5   H  HNR6  0   0.430  36.7632  -25.3309  13.7859
 TJS  C3   C  C     0   0.484  36.0018  -20.3760  14.8598

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  1.219  0.020  1.219
 TJS  C1  N1   single  1.363  0.020  1.363
 TJS  C1  N2   single  1.384  0.020  1.384
 TJS  N1  C2   double  1.303  0.020  1.303
 TJS  N2  C4   single  1.346  0.020  1.346
 TJS  O2  C3   double  1.201  0.020  1.201
 TJS  C2  C3   single  1.508  0.020  1.508
 TJS  C2  C5   single  1.410  0.020  1.410
 TJS  C3  O3   single  1.318  0.020  1.318
 TJS  C4  C5   double  1.373  0.020  1.373
 TJS  C4  C9   single  1.494  0.020  1.494
 TJS  C5  C6   single  1.506  0.020  1.506
 TJS  C9  C8   single  1.522  0.020  1.522
 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  O3  H10  single  0.850  0.020  0.980
 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  106.33  3.000
 TJS  H2   C9  C4  109.31  3.000
 TJS  H1   C9  C4  107.54  3.000
 TJS  H2   C9  C8  111.24  3.000
 TJS  H1   C9  C8  110.14  3.000
 TJS  C4   C9  C8  112.04  3.000
 TJS  C1   N1  C2  119.35  3.000
 TJS  H4   C7  H3  106.96  3.000
 TJS  H4   C7  C8  109.51  3.000
 TJS  H3   C7  C8  110.62  3.000
 TJS  H4   C7  C6  109.80  3.000
 TJS  H3   C7  C6  109.36  3.000
 TJS  C8   C7  C6  110.52  3.000
 TJS  C2   C5  C4  114.40  3.000
 TJS  C4   C5  C6  121.48  3.000
 TJS  C2   C5  C6  124.10  3.000
 TJS  H7   C6  H6  106.28  3.000
 TJS  H7   C6  C5  110.25  3.000
 TJS  H6   C6  C5  109.85  3.000
 TJS  H7   C6  C7  109.40  3.000
 TJS  H6   C6  C7  109.26  3.000
 TJS  C5   C6  C7  111.64  3.000
 TJS  H9   C8  H8  106.79  3.000
 TJS  H9   C8  C7  109.71  3.000
 TJS  H8   C8  C7  111.04  3.000
 TJS  H9   C8  C9  109.83  3.000
 TJS  H8   C8  C9  109.16  3.000
 TJS  C7   C8  C9  110.25  3.000
 TJS  H5   N2  C1  116.47  3.000
 TJS  H5   N2  C4  118.45  3.000
 TJS  C1   N2  C4  125.07  3.000
 TJS  N2   C4  C5  118.95  3.000
 TJS  C5   C4  C9  123.85  3.000
 TJS  N2   C4  C9  117.19  3.000
 TJS  H10  O3  C3  110.78  3.000
 TJS  C3   C2  C5  120.71  3.000
 TJS  C5   C2  N1  126.30  3.000
 TJS  C3   C2  N1  112.97  3.000
 TJS  O1   C1  N2  120.62  3.000
 TJS  N2   C1  N1  115.92  3.000
 TJS  O1   C1  N1  123.46  3.000
 TJS  C2   C3  O2  122.74  3.000
 TJS  C2   C3  O3  111.70  3.000
 TJS  O2   C3  O3  125.55  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  CONST_06  H10  O3  C3  C2  180.00   0.0  0
 TJS  Var_01    C6   C7  C8  C9  -63.89  30.0  1
 TJS  Var_02    C2   C5  C6  C7  160.95  30.0  1
 TJS  Var_03    C4   C9  C8  C7   45.01  30.0  1
 TJS  Var_04    C8   C9  C4  C5  -13.98  30.0  1
 TJS  Var_05    C8   C7  C6  C5   48.50  30.0  1
 TJS  Var_06    O2   C3  C2  N1   56.05  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  H10  0.020
 TJS  plan-2  C3   0.020

