# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat May  2 15:20:55 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  28  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  -0.657  -3.9968  -2.9396  -0.5349
 RVD  OAB   O  O      0  -0.587  -1.4431   1.6454   1.6444
 RVD  OAC   O  OC    -1  -0.555   4.8279   0.2659  -0.0085
 RVD  OAD   O  OC    -1  -0.595  -3.4644   1.9639   0.7511
 RVD  OAE   O  O      0  -0.632   3.7227  -1.0911   1.3616
 RVD  CAG   C  C1     0  -0.277  -3.2593  -0.5477  -0.5236
 RVD  CAH   C  CR16   0  -0.278   1.1997   1.5070  -1.7431
 RVD  CAI   C  CR16   0  -0.346   0.0166   0.9368  -1.2706
 RVD  CAJ   C  CR16   0  -0.313   2.4102   1.1331  -1.1960
 RVD  CAK   C  CH2    0  -0.472  -3.2140  -1.8455  -1.2617
 RVD  OAL   O  O2     0  -0.494  -1.0517  -0.6145   0.2428
 RVD  CAM   C  C      0   0.374  -2.3998   1.3379   0.9140
 RVD  CAO   C  C      0   0.114  -2.2610   0.0292   0.1420
 RVD  CAP   C  CR6    0   0.257   1.2783  -0.3779   0.3158
 RVD  CAQ   C  CR6    0   0.326   0.0497   0.0115  -0.2456
 RVD  CAR   C  CR6    0  -0.279   2.4656   0.1868  -0.1702
 RVD  HAA   H  HCH3   0   0.228  -4.0244  -3.8584  -1.1219
 RVD  HAAA  H  HCH3   0   0.223  -3.5414  -3.1690   0.4289
 RVD  HAAB  H  HCH3   0   0.221  -5.0274  -2.6318  -0.3513
 RVD  HOAF  H  HOH1   0   0.457   2.2775  -1.3743   1.5143
 RVD  HAG   H  H      0   0.241  -4.2154  -0.0386  -0.4900
 RVD  HAH   H  HCR6   0   0.243   1.1588   2.2371  -2.5406
 RVD  HAI   H  HCR6   0   0.263  -0.9319   1.2218  -1.7098
 RVD  HAJ   H  HCR6   0   0.240   3.3318   1.5686  -1.5586
 RVD  HAK   H  HCH2   0   0.234  -2.1860  -2.1731  -1.4214
 RVD  HAKA  H  HCH2   0   0.230  -3.6525  -1.6994  -2.2533
 RVD  CAN   C  C      0   0.487   3.7852  -0.2303   0.4266
 RVD  OAF   O  OH1    0  -0.653   1.2809  -1.2803   1.2953

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    1.529  0.020  1.529
 RVD  OAB  CAM   deloc     1.242  0.020  1.242
 RVD  OAC  CAN   deloc     1.234  0.020  1.234
 RVD  OAD  CAM   deloc     1.246  0.020  1.246
 RVD  OAE  CAN   deloc     1.272  0.020  1.272
 RVD  OAF  CAP   single    1.332  0.020  1.332
 RVD  CAG  CAK   single    1.494  0.020  1.494
 RVD  CAG  CAO   double    1.331  0.020  1.331
 RVD  CAH  CAI   aromatic  1.396  0.020  1.396
 RVD  CAH  CAJ   aromatic  1.380  0.020  1.380
 RVD  CAI  CAQ   aromatic  1.381  0.020  1.381
 RVD  CAJ  CAR   aromatic  1.397  0.020  1.397
 RVD  OAL  CAO   single    1.374  0.020  1.374
 RVD  OAL  CAQ   single    1.358  0.020  1.358
 RVD  CAM  CAO   single    1.526  0.020  1.526
 RVD  CAN  CAR   single    1.507  0.020  1.507
 RVD  CAP  CAQ   aromatic  1.406  0.020  1.406
 RVD  CAP  CAR   aromatic  1.402  0.020  1.402
 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  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  107.76  3.000
 RVD  HAAB  CAA  HAA   107.72  3.000
 RVD  HAAA  CAA  HAA   108.00  3.000
 RVD  HAAB  CAA  CAK   111.21  3.000
 RVD  HAAA  CAA  CAK   110.91  3.000
 RVD  HAA   CAA  CAK   111.09  3.000
 RVD  HAG   CAG  CAO   116.27  3.000
 RVD  HAG   CAG  CAK   116.76  3.000
 RVD  CAO   CAG  CAK   126.92  3.000
 RVD  HAH   CAH  CAJ   120.54  3.000
 RVD  HAH   CAH  CAI   119.55  3.000
 RVD  CAJ   CAH  CAI   119.91  3.000
 RVD  HAI   CAI  CAQ   119.87  3.000
 RVD  HAI   CAI  CAH   119.83  3.000
 RVD  CAQ   CAI  CAH   120.31  3.000
 RVD  HAJ   CAJ  CAR   119.01  3.000
 RVD  HAJ   CAJ  CAH   120.35  3.000
 RVD  CAR   CAJ  CAH   120.64  3.000
 RVD  HAKA  CAK  HAK   106.57  3.000
 RVD  HAKA  CAK  CAG   108.64  3.000
 RVD  HAK   CAK  CAG   111.22  3.000
 RVD  HAKA  CAK  CAA   108.73  3.000
 RVD  HAK   CAK  CAA   109.71  3.000
 RVD  CAG   CAK  CAA   111.80  3.000
 RVD  CAQ   OAL  CAO   118.14  3.000
 RVD  CAO   CAM  OAD   116.27  3.000
 RVD  CAO   CAM  OAB   116.08  3.000
 RVD  OAD   CAM  OAB   127.64  3.000
 RVD  CAM   CAO  OAL   116.42  3.000
 RVD  CAM   CAO  CAG   123.80  3.000
 RVD  OAL   CAO  CAG   119.59  3.000
 RVD  CAR   CAP  CAQ   119.36  3.000
 RVD  CAR   CAP  OAF   121.75  3.000
 RVD  CAQ   CAP  OAF   118.89  3.000
 RVD  CAP   CAQ  OAL   115.95  3.000
 RVD  CAP   CAQ  CAI   120.19  3.000
 RVD  OAL   CAQ  CAI   123.81  3.000
 RVD  CAP   CAR  CAN   119.53  3.000
 RVD  CAP   CAR  CAJ   119.60  3.000
 RVD  CAN   CAR  CAJ   120.87  3.000
 RVD  CAR   CAN  OAE   115.80  3.000
 RVD  CAR   CAN  OAC   119.27  3.000
 RVD  OAE   CAN  OAC   124.94  3.000
 RVD  HOAF  OAF  CAP   102.78  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
 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  Var_01    CAJ  CAR  CAN  OAC   -0.61  30.0  2
 RVD  Var_02    CAP  CAQ  OAL  CAO  155.61  30.0  2
 RVD  Var_03    OAL  CAO  CAG  CAK   -2.94   0.0  2
 RVD  Var_04    CAO  CAG  CAK  CAA  108.32  30.0  1
 RVD  Var_05    CAG  CAO  CAM  OAB  169.59  30.0  2
 RVD  Var_06    HAA  CAA  CAK  CAG  175.40  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  CAN  0.020
 RVD  plan-1  OAF  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-3  OAC  0.020
 RVD  plan-3  OAE  0.020
 RVD  plan-3  CAR  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

