# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May 26 09:57:23 2020
#   Inital geometry file: a 83 line input string
#   Ligand name: 3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC\C=C(/Oc1cccc(C(O)=O)c1O)C(O)=O
#
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
 RVD  RVD  '3-{[(1Z)-1-carboxybut-1-en-1-yl]oxy}-2-hydroxybenzoic acid'  ligand  30  18  .  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_RVD
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
 RVD  CAA   C  CH3   0  -0.660  -3.9975  -2.9255  -0.6048
 RVD  OAB   O  O     0  -0.431  -1.4605   1.6653   1.6237
 RVD  OAC   O  OH1   0  -0.580   4.8052   0.3625  -0.1229
 RVD  OAD   O  OH1   0  -0.590  -3.5033   1.8761   0.7396
 RVD  OAE   O  O     0  -0.483   3.8307  -0.9340   1.3993
 RVD  CAG   C  C1    0  -0.228  -3.2318  -0.5576  -0.5532
 RVD  CAH   C  CR16  0  -0.264   1.1991   1.3517  -1.8670
 RVD  CAI   C  CR16  0  -0.324   0.0225   0.8033  -1.3535
 RVD  CAJ   C  CR16  0  -0.282   2.4106   1.0386  -1.2968
 RVD  CAK   C  CH2   0  -0.485  -3.1691  -1.8440  -1.3016
 RVD  OAL   O  O2    0  -0.486  -1.0318  -0.6364   0.2784
 RVD  CAM   C  C     0   0.508  -2.3452   1.2576   0.9134
 RVD  CAO   C  C     0   0.154  -2.2373  -0.0076   0.1419
 RVD  CAP   C  CR6   0   0.287   1.2920  -0.3765   0.3309
 RVD  CAQ   C  CR6   0   0.320   0.0657  -0.0420  -0.2669
 RVD  CAR   C  CR6   0  -0.226   2.4715   0.1695  -0.1978
 RVD  HAA   H  HCH3  0   0.239  -4.0121  -3.8381  -1.2001
 RVD  HAAA  H  HCH3  0   0.232  -3.5807  -3.1651   0.3732
 RVD  HAAB  H  HCH3  0   0.230  -5.0294  -2.6033  -0.4617
 RVD  HOAC  H  HOH1  0   0.494   5.6110   0.0871   0.3400
 RVD  HOAD  H  HOH1  0   0.490  -3.5337   2.6767   1.2840
 RVD  HOAF  H  HOH1  0   0.481   2.1772  -1.3383   1.6788
 RVD  HAG   H  H     0   0.283  -4.1912  -0.0545  -0.5456
 RVD  HAH   H  HCR6  0   0.267   1.1508   2.0185  -2.7162
 RVD  HAI   H  HCR6  0   0.290  -0.9267   1.0439  -1.8168
 RVD  HAJ   H  HCR6  0   0.272   3.3175   1.4648  -1.7013
 RVD  HAK   H  HCH2  0   0.250  -2.1415  -2.1841  -1.4276
 RVD  HAKA  H  HCH2  0   0.253  -3.5753  -1.6741  -2.3021
 RVD  OAF   O  OH1   0  -0.611   1.2556  -1.2046   1.3705
 RVD  CAN   C  C     0   0.599   3.7476  -0.1882   0.4358

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
 RVD  CAA  CAK   single    1.530  0.020  1.530
 RVD  OAB  CAM   double    1.206  0.020  1.206
 RVD  OAC  CAN   single    1.317  0.020  1.317
 RVD  OAD  CAM   single    1.324  0.020  1.324
 RVD  OAE  CAN   double    1.221  0.020  1.221
 RVD  OAF  CAP   single    1.330  0.020  1.330
 RVD  CAG  CAK   single    1.490  0.020  1.490
 RVD  CAG  CAO   double    1.332  0.020  1.332
 RVD  CAH  CAI   aromatic  1.396  0.020  1.396
 RVD  CAH  CAJ   aromatic  1.375  0.020  1.375
 RVD  CAI  CAQ   aromatic  1.377  0.020  1.377
 RVD  CAJ  CAR   aromatic  1.402  0.020  1.402
 RVD  OAL  CAO   single    1.366  0.020  1.366
 RVD  OAL  CAQ   single    1.362  0.020  1.362
 RVD  CAM  CAO   single    1.486  0.020  1.486
 RVD  CAN  CAR   single    1.469  0.020  1.469
 RVD  CAP  CAQ   aromatic  1.405  0.020  1.405
 RVD  CAP  CAR   aromatic  1.403  0.020  1.403
 RVD  CAA  HAA   single    0.970  0.020  1.090
 RVD  CAA  HAAA  single    0.970  0.020  1.090
 RVD  CAA  HAAB  single    0.970  0.020  1.090
 RVD  OAC  HOAC  single    0.850  0.020  0.980
 RVD  OAD  HOAD  single    0.850  0.020  0.980
 RVD  OAF  HOAF  single    0.850  0.020  0.980
 RVD  CAG  HAG   single    0.930  0.020  1.080
 RVD  CAH  HAH   single    0.930  0.020  1.080
 RVD  CAI  HAI   single    0.930  0.020  1.080
 RVD  CAJ  HAJ   single    0.930  0.020  1.080
 RVD  CAK  HAK   single    0.970  0.020  1.090
 RVD  CAK  HAKA  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
 RVD  HAAB  CAA  HAAA  108.01  3.000
 RVD  HAAB  CAA  HAA   107.84  3.000
 RVD  HAAA  CAA  HAA   108.13  3.000
 RVD  HAAB  CAA  CAK   111.30  3.000
 RVD  HAAA  CAA  CAK   110.92  3.000
 RVD  HAA   CAA  CAK   110.51  3.000
 RVD  HOAC  OAC  CAN   110.26  3.000
 RVD  HOAD  OAD  CAM   109.86  3.000
 RVD  HAG   CAG  CAO   117.76  3.000
 RVD  HAG   CAG  CAK   116.22  3.000
 RVD  CAO   CAG  CAK   125.96  3.000
 RVD  HAH   CAH  CAJ   120.38  3.000
 RVD  HAH   CAH  CAI   119.58  3.000
 RVD  CAJ   CAH  CAI   120.04  3.000
 RVD  HAI   CAI  CAQ   120.08  3.000
 RVD  HAI   CAI  CAH   119.60  3.000
 RVD  CAQ   CAI  CAH   120.32  3.000
 RVD  HAJ   CAJ  CAR   120.09  3.000
 RVD  HAJ   CAJ  CAH   119.63  3.000
 RVD  CAR   CAJ  CAH   120.28  3.000
 RVD  HAKA  CAK  HAK   107.04  3.000
 RVD  HAKA  CAK  CAG   108.06  3.000
 RVD  HAK   CAK  CAG   111.55  3.000
 RVD  HAKA  CAK  CAA   109.00  3.000
 RVD  HAK   CAK  CAA   110.04  3.000
 RVD  CAG   CAK  CAA   111.02  3.000
 RVD  CAQ   OAL  CAO   118.04  3.000
 RVD  CAO   CAM  OAD   113.14  3.000
 RVD  CAO   CAM  OAB   122.72  3.000
 RVD  OAD   CAM  OAB   124.13  3.000
 RVD  CAM   CAO  OAL   113.83  3.000
 RVD  CAM   CAO  CAG   124.63  3.000
 RVD  OAL   CAO  CAG   121.38  3.000
 RVD  CAR   CAP  CAQ   118.74  3.000
 RVD  CAR   CAP  OAF   124.06  3.000
 RVD  CAQ   CAP  OAF   117.20  3.000
 RVD  CAP   CAQ  OAL   115.42  3.000
 RVD  CAP   CAQ  CAI   120.62  3.000
 RVD  OAL   CAQ  CAI   123.94  3.000
 RVD  CAP   CAR  CAN   118.23  3.000
 RVD  CAP   CAR  CAJ   120.00  3.000
 RVD  CAN   CAR  CAJ   121.77  3.000
 RVD  HOAF  OAF  CAP   107.75  3.000
 RVD  CAR   CAN  OAE   123.23  3.000
 RVD  CAR   CAN  OAC   114.39  3.000
 RVD  OAE   CAN  OAC   122.38  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
 RVD  CONST_01  CAP   CAQ  CAI  CAH    0.00   0.0  0
 RVD  CONST_02  CAP   CAR  CAJ  CAH    0.00   0.0  0
 RVD  CONST_03  CAR   CAJ  CAH  CAI    0.00   0.0  0
 RVD  CONST_04  CAR   CAP  CAQ  CAI    0.00   0.0  0
 RVD  CONST_05  CAQ   CAI  CAH  CAJ    0.00   0.0  0
 RVD  CONST_06  CAQ   CAP  CAR  CAJ    0.00   0.0  0
 RVD  CONST_07  CAI   CAQ  CAP  OAF  180.00   0.0  0
 RVD  CONST_08  CAJ   CAR  CAP  OAF  180.00   0.0  0
 RVD  CONST_09  OAL   CAQ  CAI  CAH  180.00   0.0  0
 RVD  CONST_10  CAN   CAR  CAJ  CAH  180.00   0.0  0
 RVD  CONST_11  CAR   CAP  CAQ  OAL  180.00   0.0  0
 RVD  CONST_12  CAQ   CAP  CAR  CAN  180.00   0.0  0
 RVD  CONST_13  HAJ   CAJ  CAH  CAI  180.00   0.0  0
 RVD  CONST_14  HAI   CAI  CAH  CAJ  180.00   0.0  0
 RVD  CONST_15  HAH   CAH  CAI  CAQ  180.00   0.0  0
 RVD  CONST_16  HOAC  OAC  CAN  CAR  180.00   0.0  0
 RVD  CONST_17  HOAD  OAD  CAM  OAB    0.00   0.0  0
 RVD  Var_01    CAJ   CAR  CAN  OAC   -0.62  30.0  2
 RVD  Var_02    CAP   CAQ  OAL  CAO  154.67  30.0  2
 RVD  Var_03    OAL   CAO  CAG  CAK   -2.85   0.0  2
 RVD  Var_04    CAO   CAG  CAK  CAA  109.13  30.0  1
 RVD  Var_05    CAG   CAO  CAM  OAB  173.40  30.0  2
 RVD  Var_06    HAA   CAA  CAK  CAG  175.41  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
 RVD  plan-1  CAH   0.020
 RVD  plan-1  CAI   0.020
 RVD  plan-1  CAJ   0.020
 RVD  plan-1  OAL   0.020
 RVD  plan-1  CAP   0.020
 RVD  plan-1  CAQ   0.020
 RVD  plan-1  CAR   0.020
 RVD  plan-1  HAH   0.020
 RVD  plan-1  HAI   0.020
 RVD  plan-1  HAJ   0.020
 RVD  plan-1  OAF   0.020
 RVD  plan-1  CAN   0.020
 RVD  plan-2  OAB   0.020
 RVD  plan-2  OAD   0.020
 RVD  plan-2  CAM   0.020
 RVD  plan-2  CAO   0.020
 RVD  plan-2  HOAD  0.020
 RVD  plan-3  OAC   0.020
 RVD  plan-3  OAE   0.020
 RVD  plan-3  CAR   0.020
 RVD  plan-3  HOAC  0.020
 RVD  plan-3  CAN   0.020
 RVD  plan-4  CAG   0.020
 RVD  plan-4  CAK   0.020
 RVD  plan-4  OAL   0.020
 RVD  plan-4  CAM   0.020
 RVD  plan-4  CAO   0.020
 RVD  plan-4  HAG   0.020

