# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Jul 22 07:04:44 2021
#   Inital geometry file: a 78 line input string
#   Ligand name: 4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cc(NC(=O)CCC(O)=O)nc(C)c1Br
#
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
 PW5  PW5  '4-[(5-bromanyl-4,6-dimethyl-pyridin-2-yl)amino]-4-oxidanylidene-butanoic acid'  ligand  30  17  .  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_PW5
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
 PW5  CAA   C   CH3   0  -0.727  -39.3642  -29.8984  -3.4076
 PW5  CAB   C   CH3   0  -0.733  -41.5655  -25.5379  -4.8128
 PW5  CAG   C   CR16  0  -0.475  -38.1324  -27.7523  -3.7337
 PW5  CAH   C   CH2   0  -0.550  -34.7222  -22.7630  -4.6186
 PW5  CAI   C   CH2   0  -0.616  -35.1136  -24.1403  -4.1009
 PW5  CAL   C   C     0   0.538  -33.2659  -22.4405  -4.4162
 PW5  CAM   C   C     0   0.564  -36.5818  -24.4438  -4.3312
 PW5  CAN   C   CR6   0   0.287  -39.3298  -28.4443  -3.7546
 PW5  CAO   C   CR6   0   0.280  -40.3778  -26.3640  -4.4263
 PW5  CAP   C   CR6   0   0.542  -38.1182  -26.3960  -4.0611
 PW5  CAQ   C   CR6   0  -0.295  -40.4686  -27.7176  -4.1136
 PW5  NAJ   N   N     0  -0.446  -39.2070  -25.7306  -4.3930
 PW5  NAK   N   NH1   0  -0.741  -36.8939  -25.7406  -4.0229
 PW5  OAC   O   O     0  -0.444  -32.5432  -21.9808  -5.2653
 PW5  OAD   O   O     0  -0.436  -37.3722  -23.6184  -4.7301
 PW5  OAE   O   OH1   0  -0.591  -32.8570  -22.6914  -3.1775
 PW5  BR1   BR  BR    0  -0.040  -42.1463  -28.5811  -4.1745
 PW5  HAA3  H   HCH3  0   0.262  -39.7228  -30.4961  -4.2467
 PW5  HAA1  H   HCH3  0   0.261  -38.3716  -30.2546  -3.1401
 PW5  HAA2  H   HCH3  0   0.261  -40.0305  -30.0903  -2.5658
 PW5  HAB1  H   HCH3  0   0.260  -41.2509  -24.5127  -4.9914
 PW5  HAB2  H   HCH3  0   0.256  -42.0396  -25.9146  -5.7207
 PW5  HAB3  H   HCH3  0   0.256  -42.3265  -25.5340  -4.0311
 PW5  HAG1  H   HCR6  0   0.280  -37.2170  -28.2648  -3.4652
 PW5  HAH1  H   HCH2  0   0.273  -34.9391  -22.6720  -5.6818
 PW5  HAH2  H   HCH2  0   0.286  -35.3043  -21.9917  -4.1063
 PW5  HAI1  H   HCH2  0   0.295  -34.9204  -24.2242  -3.0280
 PW5  HAI2  H   HCH2  0   0.285  -34.5095  -24.9158  -4.5801
 PW5  HAA   H   HNH1  0   0.425  -36.1196  -26.3144  -3.7231
 PW5  H1    H   HOH1  0   0.483  -31.9209  -22.4581  -3.0829

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
 PW5  OAD  CAM   double    1.210  0.020  1.210
 PW5  CAB  CAO   single    1.497  0.020  1.497
 PW5  CAM  CAI   single    1.517  0.020  1.517
 PW5  CAM  NAK   single    1.369  0.020  1.369
 PW5  CAI  CAH   single    1.523  0.020  1.523
 PW5  NAJ  CAO   aromatic  1.332  0.020  1.332
 PW5  NAJ  CAP   aromatic  1.319  0.020  1.319
 PW5  CAO  CAQ   aromatic  1.392  0.020  1.392
 PW5  OAC  CAL   double    1.206  0.020  1.206
 PW5  CAH  CAL   single    1.505  0.020  1.505
 PW5  CAP  NAK   single    1.389  0.020  1.389
 PW5  CAP  CAG   aromatic  1.395  0.020  1.395
 PW5  CAQ  BR1   single    1.888  0.020  1.888
 PW5  CAQ  CAN   aromatic  1.398  0.020  1.398
 PW5  CAL  OAE   single    1.328  0.020  1.328
 PW5  CAG  CAN   aromatic  1.383  0.020  1.383
 PW5  CAN  CAA   single    1.495  0.020  1.495
 PW5  CAA  HAA3  single    0.970  0.020  1.090
 PW5  CAA  HAA1  single    0.970  0.020  1.090
 PW5  CAA  HAA2  single    0.970  0.020  1.090
 PW5  CAB  HAB1  single    0.970  0.020  1.090
 PW5  CAB  HAB2  single    0.970  0.020  1.090
 PW5  CAB  HAB3  single    0.970  0.020  1.090
 PW5  CAG  HAG1  single    0.930  0.020  1.080
 PW5  CAH  HAH1  single    0.970  0.020  1.090
 PW5  CAH  HAH2  single    0.970  0.020  1.090
 PW5  CAI  HAI1  single    0.970  0.020  1.090
 PW5  CAI  HAI2  single    0.970  0.020  1.090
 PW5  NAK  HAA   single    0.860  0.020  1.020
 PW5  OAE  H1    single    0.850  0.020  0.980

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
 PW5  HAA2  CAA  HAA1  108.06  3.000
 PW5  HAA2  CAA  HAA3  107.25  3.000
 PW5  HAA1  CAA  HAA3  108.04  3.000
 PW5  HAA2  CAA  CAN   111.36  3.000
 PW5  HAA1  CAA  CAN   110.76  3.000
 PW5  HAA3  CAA  CAN   111.21  3.000
 PW5  HAB3  CAB  HAB2  107.11  3.000
 PW5  HAB3  CAB  HAB1  108.43  3.000
 PW5  HAB2  CAB  HAB1  108.33  3.000
 PW5  HAB3  CAB  CAO   111.74  3.000
 PW5  HAB2  CAB  CAO   111.65  3.000
 PW5  HAB1  CAB  CAO   109.46  3.000
 PW5  HAG1  CAG  CAP   120.64  3.000
 PW5  HAG1  CAG  CAN   119.91  3.000
 PW5  CAP   CAG  CAN   119.45  3.000
 PW5  HAH2  CAH  HAH1  107.00  3.000
 PW5  HAH2  CAH  CAL   107.51  3.000
 PW5  HAH1  CAH  CAL   107.82  3.000
 PW5  HAH2  CAH  CAI   109.99  3.000
 PW5  HAH1  CAH  CAI   110.88  3.000
 PW5  CAL   CAH  CAI   113.38  3.000
 PW5  HAI2  CAI  HAI1  106.14  3.000
 PW5  HAI2  CAI  CAM   109.04  3.000
 PW5  HAI1  CAI  CAM   107.73  3.000
 PW5  HAI2  CAI  CAH   110.51  3.000
 PW5  HAI1  CAI  CAH   110.96  3.000
 PW5  CAM   CAI  CAH   112.22  3.000
 PW5  OAE   CAL  OAC   122.96  3.000
 PW5  OAE   CAL  CAH   112.50  3.000
 PW5  OAC   CAL  CAH   124.53  3.000
 PW5  OAD   CAM  NAK   124.84  3.000
 PW5  NAK   CAM  CAI   112.09  3.000
 PW5  OAD   CAM  CAI   123.07  3.000
 PW5  CAQ   CAN  CAG   116.68  3.000
 PW5  CAG   CAN  CAA   120.20  3.000
 PW5  CAQ   CAN  CAA   123.12  3.000
 PW5  NAJ   CAO  CAQ   120.95  3.000
 PW5  CAQ   CAO  CAB   122.86  3.000
 PW5  NAJ   CAO  CAB   116.20  3.000
 PW5  NAK   CAP  NAJ   119.77  3.000
 PW5  NAK   CAP  CAG   117.46  3.000
 PW5  NAJ   CAP  CAG   122.77  3.000
 PW5  BR1   CAQ  CAO   119.70  3.000
 PW5  BR1   CAQ  CAN   119.63  3.000
 PW5  CAO   CAQ  CAN   120.67  3.000
 PW5  CAP   NAJ  CAO   119.49  3.000
 PW5  HAA   NAK  CAP   114.58  3.000
 PW5  HAA   NAK  CAM   115.50  3.000
 PW5  CAP   NAK  CAM   129.92  3.000
 PW5  H1    OAE  CAL   110.04  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
 PW5  CONST_01  CAO   NAJ  CAP  CAG     0.00   0.0  0
 PW5  CONST_02  CAO   CAQ  CAN  CAG     0.00   0.0  0
 PW5  CONST_03  NAJ   CAO  CAQ  CAN     0.00   0.0  0
 PW5  CONST_04  NAJ   CAP  CAG  CAN     0.00   0.0  0
 PW5  CONST_05  CAQ   CAO  NAJ  CAP     0.00   0.0  0
 PW5  CONST_06  CAQ   CAN  CAG  CAP     0.00   0.0  0
 PW5  CONST_07  CAO   CAQ  CAN  CAA   180.00   0.0  0
 PW5  CONST_08  CAP   CAG  CAN  CAA   180.00   0.0  0
 PW5  CONST_09  CAP   NAJ  CAO  CAB   180.00   0.0  0
 PW5  CONST_10  CAN   CAQ  CAO  CAB   180.00   0.0  0
 PW5  CONST_11  BR1   CAQ  CAN  CAG   180.00   0.0  0
 PW5  CONST_12  NAK   CAP  CAG  CAN   180.00   0.0  0
 PW5  CONST_13  NAK   CAP  NAJ  CAO   180.00   0.0  0
 PW5  CONST_14  BR1   CAQ  CAO  NAJ   180.00   0.0  0
 PW5  CONST_15  HAG1  CAG  CAN  CAQ   180.00   0.0  0
 PW5  CONST_16  CAM   NAK  CAP  CAG   180.00   0.0  0
 PW5  CONST_17  NAJ   CAP  NAK  CAM     0.00   0.0  0
 PW5  CONST_18  HAA   NAK  CAP  CAG     0.00   0.0  0
 PW5  CONST_19  CAP   NAK  CAM  CAI   180.00   0.0  0
 PW5  CONST_20  OAD   CAM  NAK  CAP     0.00   0.0  0
 PW5  CONST_21  H1    OAE  CAL  CAH   180.00   0.0  0
 PW5  Var_01    HAA3  CAA  CAN  CAG  -118.81  30.0  2
 PW5  Var_02    HAB1  CAB  CAO  CAQ   178.95  30.0  2
 PW5  Var_03    OAD   CAM  CAI  CAH    -8.41  30.0  2
 PW5  Var_04    OAC   CAL  CAH  CAI   132.75  30.0  3
 PW5  Var_05    CAM   CAI  CAH  CAL  -179.39  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
 PW5  plan-1  CAA   0.020
 PW5  plan-1  CAB   0.020
 PW5  plan-1  CAG   0.020
 PW5  plan-1  CAN   0.020
 PW5  plan-1  CAO   0.020
 PW5  plan-1  CAP   0.020
 PW5  plan-1  CAQ   0.020
 PW5  plan-1  NAJ   0.020
 PW5  plan-1  NAK   0.020
 PW5  plan-1  BR1   0.020
 PW5  plan-1  HAG1  0.020
 PW5  plan-2  CAI   0.020
 PW5  plan-2  CAM   0.020
 PW5  plan-2  CAP   0.020
 PW5  plan-2  NAK   0.020
 PW5  plan-2  OAD   0.020
 PW5  plan-2  HAA   0.020
 PW5  plan-3  CAH   0.020
 PW5  plan-3  CAL   0.020
 PW5  plan-3  OAC   0.020
 PW5  plan-3  OAE   0.020
 PW5  plan-3  H1    0.020

