# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 15:25:25 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: 5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: O=C1NC(=O)[C@H]2CCCCC2=N1
#
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
 M1Q  M1Q  5,6,7,8-tetrahydro-4~{a}~{H}-quinazoline-2,4-dione  ligand  22  12  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M1Q
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
 M1Q  CAC  C  CH2   0  -0.448   2.7357   0.9882  -0.3783
 M1Q  CAD  C  CH2   0  -0.448   2.8553  -0.5177  -0.1935
 M1Q  CAE  C  CH2   0  -0.518   1.6317   1.5677   0.5122
 M1Q  CAF  C  CH2   0  -0.428   1.5292  -1.2135  -0.4612
 M1Q  CAI  C  C     0   0.343   0.3420   0.8477   0.3042
 M1Q  CAJ  C  CH1   0  -0.512   0.4144  -0.6417   0.4405
 M1Q  CAK  C  C     0   0.603  -1.9211   0.8573  -0.1611
 M1Q  CAL  C  C     0   0.621  -0.8922  -1.3413   0.1961
 M1Q  NAG  N  N     0  -0.456  -0.7107   1.5156   0.0276
 M1Q  NAH  N  NH1   0  -0.699  -1.9511  -0.5222  -0.0753
 M1Q  OAA  O  O     0  -0.430  -2.9314   1.4748  -0.3990
 M1Q  OAB  O  O     0  -0.431  -1.0133  -2.5447   0.2325
 M1Q  H1   H  HCH2  0   0.256   3.6785   1.4830  -0.1416
 M1Q  H2   H  HCH2  0   0.238   2.5122   1.2151  -1.4243
 M1Q  H3   H  HCH2  0   0.254   3.6167  -0.9202  -0.8638
 M1Q  H4   H  HCH2  0   0.231   3.1847  -0.7392   0.8266
 M1Q  H5   H  HCH2  0   0.271   1.9178   1.4438   1.5630
 M1Q  H6   H  HCH2  0   0.273   1.4883   2.6322   0.3319
 M1Q  H7   H  HCH2  0   0.251   1.2440  -1.0845  -1.5091
 M1Q  H8   H  HCH2  0   0.268   1.6095  -2.2840  -0.2757
 M1Q  H9   H  HCH1  0   0.338   0.6975  -0.8475   1.4819
 M1Q  H10  H  HNH1  0   0.424  -2.8487  -0.9638  -0.2374

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
 M1Q  CAE  CAI  single  1.492  0.020  1.492
 M1Q  CAE  CAC  single  1.532  0.020  1.532
 M1Q  CAF  CAJ  single  1.544  0.020  1.544
 M1Q  CAF  CAD  single  1.521  0.020  1.521
 M1Q  CAI  CAJ  single  1.497  0.020  1.497
 M1Q  CAI  NAG  double  1.277  0.020  1.277
 M1Q  CAC  CAD  single  1.522  0.020  1.522
 M1Q  CAJ  CAL  single  1.502  0.020  1.502
 M1Q  NAG  CAK  single  1.391  0.020  1.391
 M1Q  CAL  OAB  double  1.210  0.020  1.210
 M1Q  CAL  NAH  single  1.366  0.020  1.366
 M1Q  CAK  NAH  single  1.382  0.020  1.382
 M1Q  CAK  OAA  double  1.208  0.020  1.208
 M1Q  CAC  H1   single  0.970  0.020  1.090
 M1Q  CAC  H2   single  0.970  0.020  1.090
 M1Q  CAD  H3   single  0.970  0.020  1.090
 M1Q  CAD  H4   single  0.970  0.020  1.090
 M1Q  CAE  H5   single  0.970  0.020  1.090
 M1Q  CAE  H6   single  0.970  0.020  1.090
 M1Q  CAF  H7   single  0.970  0.020  1.090
 M1Q  CAF  H8   single  0.970  0.020  1.090
 M1Q  CAJ  H9   single  0.970  0.020  1.090
 M1Q  NAH  H10  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
 M1Q  H2   CAC  H1   106.87  3.000
 M1Q  H2   CAC  CAE  109.28  3.000
 M1Q  H1   CAC  CAE  108.97  3.000
 M1Q  H2   CAC  CAD  109.73  3.000
 M1Q  H1   CAC  CAD  110.77  3.000
 M1Q  CAE  CAC  CAD  111.12  3.000
 M1Q  H4   CAD  H3   106.72  3.000
 M1Q  H4   CAD  CAF  109.50  3.000
 M1Q  H3   CAD  CAF  109.35  3.000
 M1Q  H4   CAD  CAC  109.70  3.000
 M1Q  H3   CAD  CAC  110.19  3.000
 M1Q  CAF  CAD  CAC  111.27  3.000
 M1Q  H6   CAE  H5   107.67  3.000
 M1Q  H6   CAE  CAI  109.56  3.000
 M1Q  H5   CAE  CAI  107.75  3.000
 M1Q  H6   CAE  CAC  111.62  3.000
 M1Q  H5   CAE  CAC  109.05  3.000
 M1Q  CAI  CAE  CAC  111.06  3.000
 M1Q  H8   CAF  H7   107.35  3.000
 M1Q  H8   CAF  CAJ  108.52  3.000
 M1Q  H7   CAF  CAJ  109.13  3.000
 M1Q  H8   CAF  CAD  110.81  3.000
 M1Q  H7   CAF  CAD  110.00  3.000
 M1Q  CAJ  CAF  CAD  110.94  3.000
 M1Q  NAG  CAI  CAJ  125.44  3.000
 M1Q  NAG  CAI  CAE  119.37  3.000
 M1Q  CAJ  CAI  CAE  115.19  3.000
 M1Q  H9   CAJ  CAL  106.93  3.000
 M1Q  H9   CAJ  CAI  106.56  3.000
 M1Q  CAL  CAJ  CAI  113.98  3.000
 M1Q  H9   CAJ  CAF  107.35  3.000
 M1Q  CAL  CAJ  CAF  111.14  3.000
 M1Q  CAI  CAJ  CAF  110.50  3.000
 M1Q  OAA  CAK  NAH  120.29  3.000
 M1Q  OAA  CAK  NAG  120.85  3.000
 M1Q  NAH  CAK  NAG  118.87  3.000
 M1Q  OAB  CAL  NAH  121.66  3.000
 M1Q  NAH  CAL  CAJ  115.30  3.000
 M1Q  OAB  CAL  CAJ  123.05  3.000
 M1Q  CAK  NAG  CAI  119.95  3.000
 M1Q  H10  NAH  CAL  117.20  3.000
 M1Q  H10  NAH  CAK  116.36  3.000
 M1Q  CAL  NAH  CAK  126.44  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
 M1Q  CONST_01  NAH  CAK  NAG  CAI    0.00   0.0  0
 M1Q  CONST_02  NAG  CAK  NAH  CAL    0.00   0.0  0
 M1Q  CONST_03  OAA  CAK  NAG  CAI  180.00   0.0  0
 M1Q  CONST_04  OAA  CAK  NAH  CAL  180.00   0.0  0
 M1Q  CONST_05  H10  NAH  CAK  NAG  180.00   0.0  0
 M1Q  Var_01    CAJ  CAI  CAE  CAC   52.76  30.0  1
 M1Q  Var_02    CAJ  CAF  CAD  CAC  -56.38  30.0  1
 M1Q  Var_03    CAI  CAE  CAC  CAD  -53.14  30.0  1
 M1Q  Var_04    CAF  CAD  CAC  CAE   56.21  30.0  1
 M1Q  Var_05    CAK  NAH  CAL  CAJ    0.98  30.0  1

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
 M1Q  chir_01  CAJ  CAF  CAI  CAL  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
 M1Q  plan-1  CAJ  0.020
 M1Q  plan-1  CAL  0.020
 M1Q  plan-1  NAH  0.020
 M1Q  plan-1  OAB  0.020
 M1Q  plan-2  CAI  0.020
 M1Q  plan-2  CAK  0.020
 M1Q  plan-2  CAL  0.020
 M1Q  plan-2  NAG  0.020
 M1Q  plan-2  NAH  0.020
 M1Q  plan-2  OAA  0.020
 M1Q  plan-2  H10  0.020

