# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version 1.18.1-3865-
#   - file written: Thu Jun  4 17:42:44 2020
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C1=NC(=O)N=C2CCCC[C@H]12
#
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
 M5N  M5N  4-propan-2-yl-5,6,7,8-tetrahydro-4~{a}~{H}-quinazolin-2-one  ligand  30  14  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_M5N
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
 M5N  CAA  C  CH3   0  -0.665   2.0812   2.1095   1.0685
 M5N  CAB  C  CH3   0  -0.638   3.4074   0.7993  -0.6286
 M5N  CAD  C  CH2   0  -0.443  -2.4287   1.8858  -0.2678
 M5N  CAE  C  CH2   0  -0.445  -3.2656   0.6245  -0.4104
 M5N  CAF  C  CH2   0  -0.443  -0.9677   1.6176  -0.5950
 M5N  CAG  C  CH2   0  -0.521  -2.7199  -0.4861   0.4892
 M5N  CAJ  C  CR6   0   0.476   0.5331  -2.1097  -0.1011
 M5N  CAK  C  CR16  0  -0.440  -0.3820   0.4921   0.2876
 M5N  CAL  C  CR6   0   0.365   1.0342   0.1502  -0.0696
 M5N  CAM  C  CH1   0  -0.342   2.0229   1.2754  -0.2168
 M5N  CAN  C  CR6   0   0.335  -1.2636  -0.7168   0.2581
 M5N  NAH  N  N     0  -0.444   1.4317  -1.0494  -0.2465
 M5N  NAI  N  N     0  -0.446  -0.8396  -1.9050   0.0621
 M5N  H1   H  HCH3  0   0.249   2.7964   2.9218   0.9437
 M5N  H2   H  HCH3  0   0.237   1.1214   2.5602   1.3216
 M5N  H3   H  HCH3  0   0.238   2.4073   1.5046   1.9158
 M5N  H4   H  HCH3  0   0.224   3.8570   0.1638   0.1347
 M5N  H5   H  HCH3  0   0.235   3.3809   0.2352  -1.5598
 M5N  H6   H  HCH3  0   0.230   4.0591   1.6606  -0.7773
 M5N  H7   H  HCH2  0   0.253  -2.8050   2.6703  -0.9267
 M5N  H8   H  HCH2  0   0.229  -2.5099   2.2664   0.7553
 M5N  H9   H  HCH2  0   0.253  -4.3065   0.8179  -0.1476
 M5N  H10  H  HCH2  0   0.236  -3.2586   0.2896  -1.4514
 M5N  H11  H  HCH2  0   0.252  -0.8651   1.3348  -1.6464
 M5N  H12  H  HCH2  0   0.263  -0.3826   2.5257  -0.4503
 M5N  H13  H  HCH2  0   0.267  -2.8446  -0.1851   1.5360
 M5N  H14  H  HCH2  0   0.267  -3.2610  -1.4217   0.3512
 M5N  H15  H  HCR6  0   0.324  -0.3886   0.8546   1.3259
 M5N  H16  H  HCH1  0   0.270   1.6380   1.9260  -1.0105
 M5N  OAC  O  O     0  -0.376   0.9561  -3.2420  -0.1305

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
 M5N  CAD  CAF  single  1.521  0.020  1.521
 M5N  CAD  CAE  single  1.520  0.020  1.520
 M5N  CAF  CAK  single  1.546  0.020  1.546
 M5N  CAE  CAG  single  1.530  0.020  1.530
 M5N  CAA  CAM  single  1.533  0.020  1.533
 M5N  CAM  CAB  single  1.521  0.020  1.521
 M5N  CAM  CAL  single  1.505  0.020  1.505
 M5N  CAK  CAL  single  1.500  0.020  1.500
 M5N  CAK  CAN  single  1.497  0.020  1.497
 M5N  CAG  CAN  single  1.493  0.020  1.493
 M5N  CAL  NAH  double  1.276  0.020  1.276
 M5N  CAN  NAI  double  1.277  0.020  1.277
 M5N  NAH  CAJ  single  1.398  0.020  1.398
 M5N  NAI  CAJ  single  1.397  0.020  1.397
 M5N  CAJ  OAC  double  1.209  0.020  1.209
 M5N  CAA  H1   single  0.970  0.020  1.090
 M5N  CAA  H2   single  0.970  0.020  1.090
 M5N  CAA  H3   single  0.970  0.020  1.090
 M5N  CAB  H4   single  0.970  0.020  1.090
 M5N  CAB  H5   single  0.970  0.020  1.090
 M5N  CAB  H6   single  0.970  0.020  1.090
 M5N  CAD  H7   single  0.970  0.020  1.090
 M5N  CAD  H8   single  0.970  0.020  1.090
 M5N  CAE  H9   single  0.970  0.020  1.090
 M5N  CAE  H10  single  0.970  0.020  1.090
 M5N  CAF  H11  single  0.970  0.020  1.090
 M5N  CAF  H12  single  0.970  0.020  1.090
 M5N  CAG  H13  single  0.970  0.020  1.090
 M5N  CAG  H14  single  0.970  0.020  1.090
 M5N  CAK  H15  single  0.970  0.020  1.090
 M5N  CAM  H16  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
 M5N  H3   CAA  H2   108.18  3.000
 M5N  H3   CAA  H1   107.82  3.000
 M5N  H2   CAA  H1   107.24  3.000
 M5N  H3   CAA  CAM  111.15  3.000
 M5N  H2   CAA  CAM  112.71  3.000
 M5N  H1   CAA  CAM  109.55  3.000
 M5N  H6   CAB  H5   107.89  3.000
 M5N  H6   CAB  H4   108.02  3.000
 M5N  H5   CAB  H4   107.86  3.000
 M5N  H6   CAB  CAM  109.50  3.000
 M5N  H5   CAB  CAM  111.81  3.000
 M5N  H4   CAB  CAM  111.61  3.000
 M5N  H8   CAD  H7   106.79  3.000
 M5N  H8   CAD  CAF  109.49  3.000
 M5N  H7   CAD  CAF  109.15  3.000
 M5N  H8   CAD  CAE  109.59  3.000
 M5N  H7   CAD  CAE  110.48  3.000
 M5N  CAF  CAD  CAE  111.24  3.000
 M5N  H10  CAE  H9   106.84  3.000
 M5N  H10  CAE  CAG  109.58  3.000
 M5N  H9   CAE  CAG  109.11  3.000
 M5N  H10  CAE  CAD  109.87  3.000
 M5N  H9   CAE  CAD  110.83  3.000
 M5N  CAG  CAE  CAD  110.53  3.000
 M5N  H12  CAF  H11  107.02  3.000
 M5N  H12  CAF  CAK  109.12  3.000
 M5N  H11  CAF  CAK  108.97  3.000
 M5N  H12  CAF  CAD  109.88  3.000
 M5N  H11  CAF  CAD  110.03  3.000
 M5N  CAK  CAF  CAD  111.69  3.000
 M5N  H14  CAG  H13  107.47  3.000
 M5N  H14  CAG  CAN  109.40  3.000
 M5N  H13  CAG  CAN  107.53  3.000
 M5N  H14  CAG  CAE  111.82  3.000
 M5N  H13  CAG  CAE  108.76  3.000
 M5N  CAN  CAG  CAE  111.67  3.000
 M5N  OAC  CAJ  NAI  118.93  3.000
 M5N  OAC  CAJ  NAH  118.88  3.000
 M5N  NAI  CAJ  NAH  122.19  3.000
 M5N  H15  CAK  CAN  106.34  3.000
 M5N  H15  CAK  CAL  107.80  3.000
 M5N  CAN  CAK  CAL  111.55  3.000
 M5N  H15  CAK  CAF  107.26  3.000
 M5N  CAN  CAK  CAF  110.72  3.000
 M5N  CAL  CAK  CAF  112.82  3.000
 M5N  NAH  CAL  CAM  118.99  3.000
 M5N  NAH  CAL  CAK  122.78  3.000
 M5N  CAM  CAL  CAK  118.23  3.000
 M5N  H16  CAM  CAL  106.49  3.000
 M5N  H16  CAM  CAB  108.02  3.000
 M5N  CAL  CAM  CAB  112.98  3.000
 M5N  H16  CAM  CAA  107.31  3.000
 M5N  CAL  CAM  CAA  110.47  3.000
 M5N  CAB  CAM  CAA  111.26  3.000
 M5N  NAI  CAN  CAK  124.00  3.000
 M5N  NAI  CAN  CAG  119.45  3.000
 M5N  CAK  CAN  CAG  116.55  3.000
 M5N  CAL  NAH  CAJ  119.90  3.000
 M5N  CAN  NAI  CAJ  118.72  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
 M5N  CONST_01  NAI  CAJ  NAH  CAL     0.00   0.0  0
 M5N  CONST_02  NAH  CAJ  NAI  CAN     0.00   0.0  0
 M5N  CONST_03  OAC  CAJ  NAH  CAL   180.00   0.0  0
 M5N  CONST_04  OAC  CAJ  NAI  CAN   180.00   0.0  0
 M5N  Var_01    CAN  CAG  CAE  CAD   -52.99  30.0  1
 M5N  Var_02    CAK  CAF  CAD  CAE   -56.67  30.0  1
 M5N  Var_03    CAK  CAN  CAG  CAE    50.42  30.0  1
 M5N  Var_04    CAG  CAE  CAD  CAF    57.33  30.0  1
 M5N  Var_05    CAK  CAL  NAH  CAJ    -0.34  30.0  1
 M5N  Var_06    H1   CAA  CAM  CAL  -179.70  30.0  3
 M5N  Var_07    H4   CAB  CAM  CAL   -63.86  30.0  3

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
 M5N  chir_01  CAK  CAF  CAL  CAN  positiv

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
 M5N  plan-1  CAJ  0.020
 M5N  plan-1  CAL  0.020
 M5N  plan-1  CAN  0.020
 M5N  plan-1  NAH  0.020
 M5N  plan-1  NAI  0.020
 M5N  plan-1  OAC  0.020

