# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 11:08:37 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: (2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CN1[C@@H](NC(=O)c2cccnc12)c3ccc(Cl)cc3Cl
#
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
 TGW  TGW  (2R)-2-(2,4-dichlorophenyl)-1-methyl-2,3-dihydropyrido[2,3-d]pyrimidin-4-one  ligand  31  20  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TGW
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
 TGW  CL1   CL  CL    0  -0.104   1.3353  -3.2017   0.7443
 TGW  CAB   C   CR6   0  -0.116   1.6341  -1.4937   0.6838
 TGW  CAC   C   CR16  0  -0.148   2.9532  -1.0794   0.6066
 TGW  CAD   C   CR6   0  -0.063   3.2165   0.2795   0.5597
 TGW  CL2   CL  CL    0  -0.108   4.8559   0.8162   0.4635
 TGW  CAF   C   CR16  0  -0.178   2.1895   1.2066   0.5955
 TGW  CAG   C   CR16  0  -0.320   0.8811   0.7572   0.6780
 TGW  CAH   C   CR6   0   0.224   0.5694  -0.5968   0.7177
 TGW  CAI   C   CH1   0  -0.024  -0.8760  -1.0954   0.7814
 TGW  NAJ   N   NH1   0  -0.641  -1.2957  -1.6569  -0.4829
 TGW  CAK   C   C     0   0.532  -1.7733  -0.9085  -1.5029
 TGW  OAL   O   O     0  -0.471  -1.8506  -1.3261  -2.6483
 TGW  CAM   C   CR6   0  -0.219  -2.2829   0.4080  -1.0883
 TGW  CAN   C   CR16  0  -0.160  -2.8232   1.2876  -2.0110
 TGW  CAO   C   CR16  0  -0.358  -3.4356   2.4509  -1.5741
 TGW  CAP   C   CR16  0  -0.047  -3.5115   2.6536  -0.2044
 TGW  NAQ   N   N     0  -0.465  -2.9990   1.8336   0.7018
 TGW  CAR   C   CR6   0   0.534  -2.3640   0.7426   0.2813
 TGW  NAS   N   NT    0  -0.504  -1.7886  -0.0695   1.2048
 TGW  CAT   C   CH3   0  -0.535  -1.8904   0.1569   2.6319
 TGW  HAC   H   HCR6  0   0.306   3.7562  -1.8028   0.5866
 TGW  HAF   H   HCR6  0   0.289   2.3979   2.2668   0.5642
 TGW  HAG   H   HCR6  0   0.284   0.0939   1.4969   0.7196
 TGW  HAI   H   HCH1  0   0.307  -0.9282  -1.9002   1.5174
 TGW  HAJ   H   HNH1  0   0.401  -0.9563  -2.5806  -0.7087
 TGW  HAN   H   HCR6  0   0.275  -2.7766   1.0482  -3.0655
 TGW  HAO   H   HCR6  0   0.268  -3.8638   3.1638  -2.2633
 TGW  HAP   H   HCR6  0   0.269  -4.0164   3.5303   0.1864
 TGW  HAT1  H   HCH3  0   0.247  -0.9204   0.0001   3.1034
 TGW  HAT2  H   HCH3  0   0.269  -2.2035   1.1765   2.8279
 TGW  HAT3  H   HCH3  0   0.253  -2.6092  -0.5270   3.0870

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
 TGW  CL1  CAB   single    1.735  0.020  1.735
 TGW  CAB  CAC   aromatic  1.385  0.020  1.385
 TGW  CAB  CAH   aromatic  1.393  0.020  1.393
 TGW  CAC  CAD   aromatic  1.385  0.020  1.385
 TGW  CAD  CL2   single    1.728  0.020  1.728
 TGW  CAD  CAF   aromatic  1.384  0.020  1.384
 TGW  CAF  CAG   aromatic  1.386  0.020  1.386
 TGW  CAG  CAH   aromatic  1.390  0.020  1.390
 TGW  CAH  CAI   single    1.530  0.020  1.530
 TGW  CAI  NAJ   single    1.446  0.020  1.446
 TGW  CAI  NAS   single    1.437  0.020  1.437
 TGW  NAJ  CAK   single    1.352  0.020  1.352
 TGW  CAK  OAL   double    1.222  0.020  1.222
 TGW  CAK  CAM   single    1.471  0.020  1.471
 TGW  CAM  CAN   aromatic  1.385  0.020  1.385
 TGW  CAM  CAR   aromatic  1.412  0.020  1.412
 TGW  CAN  CAO   aromatic  1.385  0.020  1.385
 TGW  CAO  CAP   aromatic  1.387  0.020  1.387
 TGW  CAP  NAQ   aromatic  1.325  0.020  1.325
 TGW  NAQ  CAR   aromatic  1.330  0.020  1.330
 TGW  CAR  NAS   single    1.358  0.020  1.358
 TGW  NAS  CAT   single    1.448  0.020  1.448
 TGW  CAC  HAC   single    0.930  0.020  1.080
 TGW  CAF  HAF   single    0.930  0.020  1.080
 TGW  CAG  HAG   single    0.930  0.020  1.080
 TGW  CAI  HAI   single    0.970  0.020  1.090
 TGW  NAJ  HAJ   single    0.860  0.020  1.020
 TGW  CAN  HAN   single    0.930  0.020  1.080
 TGW  CAO  HAO   single    0.930  0.020  1.080
 TGW  CAP  HAP   single    0.930  0.020  1.080
 TGW  CAT  HAT1  single    0.970  0.020  1.090
 TGW  CAT  HAT2  single    0.970  0.020  1.090
 TGW  CAT  HAT3  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
 TGW  CAH   CAB  CAC   122.48  3.000
 TGW  CAH   CAB  CL1   120.10  3.000
 TGW  CAC   CAB  CL1   117.42  3.000
 TGW  HAC   CAC  CAD   120.98  3.000
 TGW  HAC   CAC  CAB   120.56  3.000
 TGW  CAD   CAC  CAB   118.46  3.000
 TGW  CAF   CAD  CL2   119.84  3.000
 TGW  CAF   CAD  CAC   121.02  3.000
 TGW  CL2   CAD  CAC   119.14  3.000
 TGW  HAF   CAF  CAG   120.12  3.000
 TGW  HAF   CAF  CAD   120.87  3.000
 TGW  CAG   CAF  CAD   119.01  3.000
 TGW  HAG   CAG  CAH   120.15  3.000
 TGW  HAG   CAG  CAF   117.90  3.000
 TGW  CAH   CAG  CAF   121.95  3.000
 TGW  CAI   CAH  CAG   122.03  3.000
 TGW  CAI   CAH  CAB   120.89  3.000
 TGW  CAG   CAH  CAB   117.08  3.000
 TGW  HAI   CAI  NAS   107.29  3.000
 TGW  HAI   CAI  NAJ   106.82  3.000
 TGW  NAS   CAI  NAJ   110.52  3.000
 TGW  HAI   CAI  CAH   108.27  3.000
 TGW  NAS   CAI  CAH   112.30  3.000
 TGW  NAJ   CAI  CAH   111.37  3.000
 TGW  HAJ   NAJ  CAK   117.15  3.000
 TGW  HAJ   NAJ  CAI   116.96  3.000
 TGW  CAK   NAJ  CAI   123.18  3.000
 TGW  CAM   CAK  OAL   123.24  3.000
 TGW  CAM   CAK  NAJ   113.88  3.000
 TGW  OAL   CAK  NAJ   122.72  3.000
 TGW  CAR   CAM  CAN   118.25  3.000
 TGW  CAR   CAM  CAK   120.34  3.000
 TGW  CAN   CAM  CAK   121.05  3.000
 TGW  HAN   CAN  CAO   120.80  3.000
 TGW  HAN   CAN  CAM   119.47  3.000
 TGW  CAO   CAN  CAM   119.73  3.000
 TGW  HAO   CAO  CAP   120.81  3.000
 TGW  HAO   CAO  CAN   121.89  3.000
 TGW  CAP   CAO  CAN   117.29  3.000
 TGW  HAP   CAP  NAQ   115.71  3.000
 TGW  HAP   CAP  CAO   119.97  3.000
 TGW  NAQ   CAP  CAO   124.32  3.000
 TGW  CAR   NAQ  CAP   118.42  3.000
 TGW  NAS   CAR  NAQ   118.54  3.000
 TGW  NAS   CAR  CAM   119.58  3.000
 TGW  NAQ   CAR  CAM   121.88  3.000
 TGW  CAT   NAS  CAR   123.15  3.000
 TGW  CAT   NAS  CAI   116.52  3.000
 TGW  CAR   NAS  CAI   119.72  3.000
 TGW  HAT3  CAT  HAT2  108.88  3.000
 TGW  HAT3  CAT  HAT1  108.39  3.000
 TGW  HAT2  CAT  HAT1  108.30  3.000
 TGW  HAT3  CAT  NAS   111.05  3.000
 TGW  HAT2  CAT  NAS   110.20  3.000
 TGW  HAT1  CAT  NAS   109.95  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
 TGW  CONST_01  CAF   CAD  CAC  CAB     0.00   0.0  0
 TGW  CONST_02  CAF   CAG  CAH  CAB     0.00   0.0  0
 TGW  CONST_03  CAG   CAH  CAB  CAC     0.00   0.0  0
 TGW  CONST_04  CAG   CAF  CAD  CAC     0.00   0.0  0
 TGW  CONST_05  CAH   CAB  CAC  CAD     0.00   0.0  0
 TGW  CONST_06  CAH   CAG  CAF  CAD     0.00   0.0  0
 TGW  CONST_07  CAP   CAO  CAN  CAM     0.00   0.0  0
 TGW  CONST_08  CAP   NAQ  CAR  CAM     0.00   0.0  0
 TGW  CONST_09  NAQ   CAR  CAM  CAN     0.00   0.0  0
 TGW  CONST_10  NAQ   CAP  CAO  CAN     0.00   0.0  0
 TGW  CONST_11  CAR   CAM  CAN  CAO     0.00   0.0  0
 TGW  CONST_12  CAR   NAQ  CAP  CAO     0.00   0.0  0
 TGW  CONST_13  CAI   CAH  CAB  CAC   180.00   0.0  0
 TGW  CONST_14  CAI   CAH  CAG  CAF   180.00   0.0  0
 TGW  CONST_16  CAD   CAC  CAB  CL1   180.00   0.0  0
 TGW  CONST_17  CAG   CAH  CAB  CL1   180.00   0.0  0
 TGW  CONST_18  CAI   CAH  CAB  CL1     0.00   0.0  0
 TGW  CONST_19  CL2   CAD  CAC  CAB   180.00   0.0  0
 TGW  CONST_20  CAG   CAF  CAD  CL2   180.00   0.0  0
 TGW  CONST_22  HAG   CAG  CAH  CAB   180.00   0.0  0
 TGW  CONST_23  HAF   CAF  CAD  CAC   180.00   0.0  0
 TGW  CONST_24  HAC   CAC  CAD  CAF   180.00   0.0  0
 TGW  CONST_25  HAN   CAN  CAM  CAK     0.00   0.0  0
 TGW  CONST_26  HAO   CAO  CAN  CAM   180.00   0.0  0
 TGW  CONST_27  HAP   CAP  CAO  CAN   180.00   0.0  0
 TGW  CONST_28  HAJ   NAJ  CAK  CAM   180.00   0.0  0
 TGW  Var_01    CAM   CAR  NAS  CAI    12.92  30.0  1
 TGW  Var_02    CAN   CAM  CAK  NAJ  -179.11  30.0  1
 TGW  Var_03    HAT1  CAT  NAS  CAI    34.53  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
 TGW  chir_01  CAI  CAH  NAJ  NAS  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
 TGW  plan-1  CL1  0.020
 TGW  plan-1  CAB  0.020
 TGW  plan-1  CAC  0.020
 TGW  plan-1  CAD  0.020
 TGW  plan-1  CL2  0.020
 TGW  plan-1  CAF  0.020
 TGW  plan-1  CAG  0.020
 TGW  plan-1  CAH  0.020
 TGW  plan-1  CAI  0.020
 TGW  plan-1  HAC  0.020
 TGW  plan-1  HAF  0.020
 TGW  plan-1  HAG  0.020
 TGW  plan-2  CAK  0.020
 TGW  plan-2  CAM  0.020
 TGW  plan-2  CAN  0.020
 TGW  plan-2  CAO  0.020
 TGW  plan-2  CAP  0.020
 TGW  plan-2  NAQ  0.020
 TGW  plan-2  CAR  0.020
 TGW  plan-2  NAS  0.020
 TGW  plan-2  HAN  0.020
 TGW  plan-2  HAO  0.020
 TGW  plan-2  HAP  0.020
 TGW  plan-3  CAI  0.020
 TGW  plan-3  NAJ  0.020
 TGW  plan-3  CAK  0.020
 TGW  plan-3  OAL  0.020
 TGW  plan-3  CAM  0.020
 TGW  plan-3  HAJ  0.020

