# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 28 20:38:21 2020
#   Inital geometry file: a 95 line input string
#   Ligand name: 4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCCN\C=C1/N=C(OC1=O)c2ccccc2
#
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
 PHX  PHX  '4-{[(E)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid'  ligand  33  20  .  2021-08-19  2021-08-19  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_PHX
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
 PHX  CAC   C  CR16   0  -0.286  -4.9886  -1.0498  -0.0027
 PHX  CAB   C  CR16   0  -0.240  -6.3665  -0.8884  -0.0152
 PHX  CAM   C  CR16   0  -0.255  -6.9247   0.3822  -0.0308
 PHX  CAQ   C  CR16   0  -0.238  -6.0962   1.4994  -0.0344
 PHX  CAR   C  CR16   0  -0.287  -4.7211   1.3462  -0.0224
 PHX  CAN   C  CR6    0  -0.036  -4.1543   0.0689  -0.0065
 PHX  CAO   C  CR5    0   0.517  -2.7062  -0.0632   0.0068
 PHX  NAD   N  N      0  -0.435  -1.8384   0.8743  -0.0142
 PHX  OAS   O  O      0  -0.481  -2.1774  -1.3203   0.0484
 PHX  CAT   C  CR5    0   0.516  -0.8104  -1.1757   0.0571
 PHX  OAU   O  O      0  -0.456  -0.0651  -2.1300   0.0933
 PHX  CAE   C  CR5    0  -0.065  -0.6058   0.2393   0.0156
 PHX  CAF   C  C1     0   0.021   0.6024   0.9005   0.0065
 PHX  NAG   N  NH1    0  -0.588   1.7901   0.3371   0.0360
 PHX  CAH   C  CH2    0  -0.243   3.0427   1.0811   0.0394
 PHX  CAI   C  CH2    0  -0.472   4.2259   0.1301  -0.0103
 PHX  CAJ   C  CH2    0  -0.586   5.5450   0.8830  -0.0067
 PHX  CAK   C  C      0   0.417   6.8060  -0.0014  -0.0403
 PHX  OAL   O  O      0  -0.606   6.6511  -1.2361   0.0237
 PHX  OAP   O  OC    -1  -0.629   7.8928   0.6070  -0.1246
 PHX  HAC   H  HCR6   0   0.259  -4.5736  -2.0488   0.0094
 PHX  HAB   H  HCR6   0   0.263  -7.0062  -1.7609  -0.0129
 PHX  HAM   H  HCR6   0   0.263  -8.0000   0.5029  -0.0393
 PHX  HAQ   H  HCR6   0   0.262  -6.5241   2.4933  -0.0458
 PHX  HAR   H  HCR6   0   0.259  -4.0780   2.2165  -0.0242
 PHX  HAF   H  H      0   0.305   0.5875   1.9846  -0.0287
 PHX  HAG   H  HNH1   0   0.414   1.8470  -0.6716   0.0781
 PHX  HAH1  H  HCH2   0   0.248   3.0615   1.7544  -0.8209
 PHX  HAH2  H  HCH2   0   0.247   3.0946   1.6995   0.9395
 PHX  HAI1  H  HCH2   0   0.230   4.1794  -0.5472   0.8461
 PHX  HAI2  H  HCH2   0   0.229   4.1516  -0.4916  -0.9066
 PHX  HAJ1  H  HCH2   0   0.225   5.5834   1.5707  -0.8586
 PHX  HAJ2  H  HCH2   0   0.228   5.6028   1.5244   0.8807

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
 PHX  CAC  CAB   aromatic  1.387  0.020  1.387
 PHX  CAC  CAN   aromatic  1.396  0.020  1.396
 PHX  CAB  CAM   aromatic  1.388  0.020  1.388
 PHX  CAM  CAQ   aromatic  1.391  0.020  1.391
 PHX  CAQ  CAR   aromatic  1.384  0.020  1.384
 PHX  CAR  CAN   aromatic  1.398  0.020  1.398
 PHX  CAN  CAO   single    1.454  0.020  1.454
 PHX  CAO  NAD   double    1.278  0.020  1.278
 PHX  CAO  OAS   single    1.364  0.020  1.364
 PHX  NAD  CAE   single    1.387  0.020  1.387
 PHX  OAS  CAT   single    1.375  0.020  1.375
 PHX  CAT  OAU   double    1.211  0.020  1.211
 PHX  CAT  CAE   single    1.430  0.020  1.430
 PHX  CAE  CAF   double    1.377  0.020  1.377
 PHX  CAF  NAG   single    1.315  0.020  1.315
 PHX  NAG  CAH   single    1.457  0.020  1.457
 PHX  CAH  CAI   single    1.519  0.020  1.519
 PHX  CAI  CAJ   single    1.519  0.020  1.519
 PHX  CAJ  CAK   single    1.541  0.020  1.541
 PHX  CAK  OAL   deloc     1.246  0.020  1.246
 PHX  CAK  OAP   deloc     1.248  0.020  1.248
 PHX  CAC  HAC   single    0.930  0.020  1.080
 PHX  CAB  HAB   single    0.930  0.020  1.080
 PHX  CAM  HAM   single    0.930  0.020  1.080
 PHX  CAQ  HAQ   single    0.930  0.020  1.080
 PHX  CAR  HAR   single    0.930  0.020  1.080
 PHX  CAF  HAF   single    0.930  0.020  1.080
 PHX  NAG  HAG   single    0.860  0.020  1.020
 PHX  CAH  HAH1  single    0.970  0.020  1.090
 PHX  CAH  HAH2  single    0.970  0.020  1.090
 PHX  CAI  HAI1  single    0.970  0.020  1.090
 PHX  CAI  HAI2  single    0.970  0.020  1.090
 PHX  CAJ  HAJ1  single    0.970  0.020  1.090
 PHX  CAJ  HAJ2  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
 PHX  HAC   CAC  CAN   120.72  3.000
 PHX  HAC   CAC  CAB   119.25  3.000
 PHX  CAN   CAC  CAB   120.03  3.000
 PHX  HAB   CAB  CAM   120.04  3.000
 PHX  HAB   CAB  CAC   119.56  3.000
 PHX  CAM   CAB  CAC   120.40  3.000
 PHX  HAM   CAM  CAQ   120.15  3.000
 PHX  HAM   CAM  CAB   120.12  3.000
 PHX  CAQ   CAM  CAB   119.72  3.000
 PHX  HAQ   CAQ  CAR   119.65  3.000
 PHX  HAQ   CAQ  CAM   120.15  3.000
 PHX  CAR   CAQ  CAM   120.20  3.000
 PHX  HAR   CAR  CAN   119.61  3.000
 PHX  HAR   CAR  CAQ   120.10  3.000
 PHX  CAN   CAR  CAQ   120.29  3.000
 PHX  CAO   CAN  CAR   119.14  3.000
 PHX  CAO   CAN  CAC   121.50  3.000
 PHX  CAR   CAN  CAC   119.36  3.000
 PHX  OAS   CAO  NAD   114.41  3.000
 PHX  OAS   CAO  CAN   118.03  3.000
 PHX  NAD   CAO  CAN   127.56  3.000
 PHX  CAE   NAD  CAO   105.51  3.000
 PHX  CAT   OAS  CAO   106.78  3.000
 PHX  CAE   CAT  OAU   133.80  3.000
 PHX  CAE   CAT  OAS   104.25  3.000
 PHX  OAU   CAT  OAS   121.95  3.000
 PHX  CAF   CAE  CAT   126.91  3.000
 PHX  CAF   CAE  NAD   124.04  3.000
 PHX  CAT   CAE  NAD   109.05  3.000
 PHX  HAF   CAF  NAG   116.19  3.000
 PHX  HAF   CAF  CAE   117.90  3.000
 PHX  NAG   CAF  CAE   125.91  3.000
 PHX  HAG   NAG  CAH   117.45  3.000
 PHX  HAG   NAG  CAF   118.63  3.000
 PHX  CAH   NAG  CAF   123.90  3.000
 PHX  HAH2  CAH  HAH1  107.39  3.000
 PHX  HAH2  CAH  CAI   110.13  3.000
 PHX  HAH1  CAH  CAI   110.28  3.000
 PHX  HAH2  CAH  NAG   109.37  3.000
 PHX  HAH1  CAH  NAG   109.12  3.000
 PHX  CAI   CAH  NAG   110.48  3.000
 PHX  HAI2  CAI  HAI1  106.69  3.000
 PHX  HAI2  CAI  CAJ   110.05  3.000
 PHX  HAI1  CAI  CAJ   110.01  3.000
 PHX  HAI2  CAI  CAH   109.27  3.000
 PHX  HAI1  CAI  CAH   109.23  3.000
 PHX  CAJ   CAI  CAH   111.48  3.000
 PHX  HAJ2  CAJ  HAJ1  105.08  3.000
 PHX  HAJ2  CAJ  CAK   108.08  3.000
 PHX  HAJ1  CAJ  CAK   108.34  3.000
 PHX  HAJ2  CAJ  CAI   109.74  3.000
 PHX  HAJ1  CAJ  CAI   109.86  3.000
 PHX  CAK   CAJ  CAI   115.23  3.000
 PHX  OAP   CAK  OAL   126.48  3.000
 PHX  OAP   CAK  CAJ   115.74  3.000
 PHX  OAL   CAK  CAJ   117.78  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
 PHX  CONST_01  CAQ  CAM  CAB  CAC     0.00   0.0  0
 PHX  CONST_02  CAQ  CAR  CAN  CAC     0.00   0.0  0
 PHX  CONST_03  CAR  CAN  CAC  CAB     0.00   0.0  0
 PHX  CONST_04  CAR  CAQ  CAM  CAB     0.00   0.0  0
 PHX  CONST_05  CAN  CAC  CAB  CAM     0.00   0.0  0
 PHX  CONST_06  CAN  CAR  CAQ  CAM     0.00   0.0  0
 PHX  CONST_07  CAO  CAN  CAC  CAB   180.00   0.0  0
 PHX  CONST_08  CAO  CAN  CAR  CAQ   180.00   0.0  0
 PHX  CONST_09  HAM  CAM  CAB  CAC   180.00   0.0  0
 PHX  CONST_10  HAR  CAR  CAN  CAC   180.00   0.0  0
 PHX  CONST_11  HAQ  CAQ  CAM  CAB   180.00   0.0  0
 PHX  CONST_12  HAC  CAC  CAB  CAM   180.00   0.0  0
 PHX  CONST_13  HAB  CAB  CAM  CAQ   180.00   0.0  0
 PHX  Var_01    NAD  CAO  CAN  CAC   178.91  30.0  2
 PHX  Var_02    NAG  CAF  CAE  NAD   179.88  30.0  2
 PHX  Var_03    CAH  NAG  CAF  CAE  -179.30  30.0  2
 PHX  Var_04    CAI  CAH  NAG  CAF  -176.48  30.0  3
 PHX  Var_05    CAJ  CAI  CAH  NAG  -179.96  30.0  3
 PHX  Var_06    CAK  CAJ  CAI  CAH   179.38  30.0  3
 PHX  Var_07    OAL  CAK  CAJ  CAI    -4.73  30.0  3

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
 PHX  plan-1  CAN  0.020
 PHX  plan-1  CAO  0.020
 PHX  plan-1  NAD  0.020
 PHX  plan-1  OAS  0.020
 PHX  plan-1  CAT  0.020
 PHX  plan-1  OAU  0.020
 PHX  plan-1  CAE  0.020
 PHX  plan-1  CAF  0.020
 PHX  plan-2  CAC  0.020
 PHX  plan-2  CAB  0.020
 PHX  plan-2  CAM  0.020
 PHX  plan-2  CAQ  0.020
 PHX  plan-2  CAR  0.020
 PHX  plan-2  CAN  0.020
 PHX  plan-2  CAO  0.020
 PHX  plan-2  HAC  0.020
 PHX  plan-2  HAB  0.020
 PHX  plan-2  HAM  0.020
 PHX  plan-2  HAQ  0.020
 PHX  plan-2  HAR  0.020
 PHX  plan-3  CAJ  0.020
 PHX  plan-3  CAK  0.020
 PHX  plan-3  OAL  0.020
 PHX  plan-3  OAP  0.020

