# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun Mar 20 09:44:30 2022
#   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  29  17  .  2022-03-23  2022-03-23
;
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  -0.726  -39.3930  -29.6999  -3.0098
 PW5  CAB   C   CH3    0  -0.731  -41.4749  -25.5022  -4.9759
 PW5  CAG   C   CR16   0  -0.460  -38.1001  -27.6518  -3.6179
 PW5  CAH   C   CH2    0  -0.581  -34.9444  -22.8314  -4.2047
 PW5  CAI   C   CH2    0  -0.565  -34.9720  -24.2587  -4.7453
 PW5  CAL   C   C      0   0.418  -33.5305  -22.2519  -3.9753
 PW5  CAM   C   C      0   0.520  -36.3902  -24.7161  -4.9976
 PW5  CAN   C   CR6    0   0.284  -39.3176  -28.3060  -3.5455
 PW5  CAO   C   CR6    0   0.278  -40.3067  -26.3030  -4.4896
 PW5  CAP   C   CR6    0   0.524  -38.0464  -26.3537  -4.1219
 PW5  CAQ   C   CR6    0  -0.291  -40.4342  -27.6020  -4.0015
 PW5  NAJ   N   N      0  -0.444  -39.1194  -25.7034  -4.5325
 PW5  NAK   N   NH1    0  -0.729  -36.8106  -25.7144  -4.1566
 PW5  OAC   O   O      0  -0.617  -33.4997  -21.0965  -3.5073
 PW5  OAD   O   O      0  -0.448  -37.0849  -24.2266  -5.8644
 PW5  OAE   O   OC    -1  -0.600  -32.5552  -22.9673  -4.2742
 PW5  BR1   BR  BR     0  -0.040  -42.1357  -28.4202  -3.9516
 PW5  HAA3  H   HCH3   0   0.260  -39.7973  -30.3888  -3.7523
 PW5  HAA1  H   HCH3   0   0.261  -38.4062  -30.0556  -2.7209
 PW5  HAA2  H   HCH3   0   0.260  -40.0412  -29.7514  -2.1341
 PW5  HAB1  H   HCH3   0   0.259  -41.1334  -24.5268  -5.3133
 PW5  HAB2  H   HCH3   0   0.255  -41.9836  -25.9943  -5.8062
 PW5  HAB3  H   HCH3   0   0.255  -42.2159  -25.3530  -4.1889
 PW5  HAG1  H   HCR6   0   0.279  -37.1973  -28.1522  -3.2900
 PW5  HAH1  H   HCH2   0   0.232  -35.4781  -22.1676  -4.8912
 PW5  HAH2  H   HCH2   0   0.231  -35.4970  -22.7815  -3.2611
 PW5  HAI1  H   HCH2   0   0.240  -34.4512  -24.9268  -4.0582
 PW5  HAI2  H   HCH2   0   0.255  -34.4362  -24.3018  -5.6953
 PW5  HAA   H   HNH1   0   0.418  -36.1007  -26.1259  -3.5699

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    1.214  0.020  1.214
 PW5  CAB  CAO   single    1.498  0.020  1.498
 PW5  CAM  CAI   single    1.511  0.020  1.511
 PW5  CAM  NAK   single    1.371  0.020  1.371
 PW5  CAI  CAH   single    1.527  0.020  1.527
 PW5  NAJ  CAO   aromatic  1.331  0.020  1.331
 PW5  NAJ  CAP   aromatic  1.320  0.020  1.320
 PW5  CAO  CAQ   aromatic  1.393  0.020  1.393
 PW5  OAC  CAL   deloc     1.247  0.020  1.247
 PW5  CAH  CAL   single    1.545  0.020  1.545
 PW5  CAP  NAK   single    1.392  0.020  1.392
 PW5  CAP  CAG   aromatic  1.394  0.020  1.394
 PW5  CAQ  BR1   single    1.889  0.020  1.889
 PW5  CAQ  CAN   aromatic  1.397  0.020  1.397
 PW5  CAL  OAE   deloc     1.246  0.020  1.246
 PW5  CAG  CAN   aromatic  1.384  0.020  1.384
 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

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  108.08  3.000
 PW5  HAA2  CAA  HAA3  107.24  3.000
 PW5  HAA1  CAA  HAA3  108.09  3.000
 PW5  HAA2  CAA  CAN   111.20  3.000
 PW5  HAA1  CAA  CAN   110.75  3.000
 PW5  HAA3  CAA  CAN   111.33  3.000
 PW5  HAB3  CAB  HAB2  107.10  3.000
 PW5  HAB3  CAB  HAB1  108.33  3.000
 PW5  HAB2  CAB  HAB1  108.36  3.000
 PW5  HAB3  CAB  CAO   111.63  3.000
 PW5  HAB2  CAB  CAO   111.69  3.000
 PW5  HAB1  CAB  CAO   109.60  3.000
 PW5  HAG1  CAG  CAP   120.52  3.000
 PW5  HAG1  CAG  CAN   119.94  3.000
 PW5  CAP   CAG  CAN   119.54  3.000
 PW5  HAH2  CAH  HAH1  105.48  3.000
 PW5  HAH2  CAH  CAL   108.48  3.000
 PW5  HAH1  CAH  CAL   108.18  3.000
 PW5  HAH2  CAH  CAI   109.80  3.000
 PW5  HAH1  CAH  CAI   109.65  3.000
 PW5  CAL   CAH  CAI   114.83  3.000
 PW5  HAI2  CAI  HAI1  106.84  3.000
 PW5  HAI2  CAI  CAM   107.66  3.000
 PW5  HAI1  CAI  CAM   111.58  3.000
 PW5  HAI2  CAI  CAH   109.65  3.000
 PW5  HAI1  CAI  CAH   109.94  3.000
 PW5  CAM   CAI  CAH   111.05  3.000
 PW5  OAE   CAL  OAC   127.07  3.000
 PW5  OAE   CAL  CAH   117.73  3.000
 PW5  OAC   CAL  CAH   115.20  3.000
 PW5  OAD   CAM  NAK   123.78  3.000
 PW5  NAK   CAM  CAI   113.93  3.000
 PW5  OAD   CAM  CAI   122.29  3.000
 PW5  CAQ   CAN  CAG   116.62  3.000
 PW5  CAG   CAN  CAA   120.24  3.000
 PW5  CAQ   CAN  CAA   123.14  3.000
 PW5  NAJ   CAO  CAQ   120.86  3.000
 PW5  CAQ   CAO  CAB   122.74  3.000
 PW5  NAJ   CAO  CAB   116.39  3.000
 PW5  NAK   CAP  NAJ   119.19  3.000
 PW5  NAK   CAP  CAG   118.10  3.000
 PW5  NAJ   CAP  CAG   122.68  3.000
 PW5  BR1   CAQ  CAO   119.70  3.000
 PW5  BR1   CAQ  CAN   119.56  3.000
 PW5  CAO   CAQ  CAN   120.74  3.000
 PW5  CAP   NAJ  CAO   119.55  3.000
 PW5  HAA   NAK  CAP   115.02  3.000
 PW5  HAA   NAK  CAM   115.97  3.000
 PW5  CAP   NAK  CAM   128.45  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_19  CAP   NAK  CAM  CAI   180.00   0.0  0
 PW5  CONST_20  OAD   CAM  NAK  CAP     0.00   0.0  0
 PW5  Var_01    HAA3  CAA  CAN  CAG  -120.30  30.0  2
 PW5  Var_02    HAB1  CAB  CAO  CAQ  -179.62  30.0  2
 PW5  Var_03    OAD   CAM  CAI  CAH    67.21  30.0  2
 PW5  Var_04    OAC   CAL  CAH  CAI  -178.56  30.0  3
 PW5  Var_05    CAM   CAI  CAH  CAL  -177.37  30.0  1

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

