# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 13:43:25 2022
#   Inital geometry file: a 116 line input string
#   Ligand name: 2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Oc1ccc(cc1Cl)C(=C\2C=CC(=O)C(=C\2)Cl)/c3ccccc3[S](O)(=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
 LRD  LRD  '2-[(E)-(3-chloro-4-hydroxyphenyl)(3-chloro-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid'  ligand  38  27  .  2022-03-22  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LRD
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
 LRD  OBL  O   OS    -1  -0.738   1.1322  -3.7309  -2.2765
 LRD  SBA  S   S      0   1.419   1.1772  -2.3970  -1.6554
 LRD  OBJ  O   OS     0  -0.740   2.5413  -1.8584  -1.5292
 LRD  OBK  O   OS     0  -0.723   0.2232  -1.4435  -2.2398
 LRD  CAW  C   CR6    0  -0.250   0.6427  -2.6478   0.0416
 LRD  CAV  C   CR16   0  -0.257   0.7082  -3.9255   0.5812
 LRD  CAU  C   CR16   0  -0.241   0.4130  -4.1440   1.9193
 LRD  CAZ  C   CR16   0  -0.247   0.0727  -3.0758   2.7336
 LRD  CAY  C   CR16   0  -0.254   0.0162  -1.7961   2.2008
 LRD  CAX  C   CR6    0  -0.007   0.2824  -1.5691   0.8518
 LRD  CAS  C   C      0   0.054   0.1278  -0.1739   0.3611
 LRD  CBE  C   C      0   0.082   1.1314   0.7310   0.5870
 LRD  CBF  C   C1     0  -0.244   0.9346   2.1561   0.4673
 LRD  CBG  C   C      0  -0.187   1.9448   3.0170   0.6799
 LRD  CLB  CL  CL     0  -0.102   1.6927   4.7210   0.5844
 LRD  CBB  C   C      0   0.428   3.3017   2.5877   1.0418
 LRD  OBH  O   O      0  -0.427   4.2121   3.3839   1.2181
 LRD  CBC  C   C1     0  -0.405   3.4594   1.1487   1.1943
 LRD  CBD  C   C1     0  -0.201   2.4459   0.2875   0.9904
 LRD  CAM  C   CR6    0   0.081  -1.1640   0.1724  -0.2282
 LRD  CAN  C   CR16   0  -0.253  -2.3357  -0.4159   0.2475
 LRD  CAO  C   CR6    0  -0.154  -3.5585  -0.0883  -0.3036
 LRD  CLA  CL  CL     0  -0.107  -5.0068  -0.8075   0.3229
 LRD  CAR  C   CR16   0  -0.271  -1.2663   1.0550  -1.3108
 LRD  CAQ  C   CR16   0  -0.340  -2.4864   1.3712  -1.8656
 LRD  CAP  C   CR6    0   0.424  -3.6630   0.8115  -1.3666
 LRD  O1   O   OH1    0  -0.599  -4.8184   1.1526  -1.9379
 LRD  H1   H   HCR6   0   0.273   0.9902  -4.7593  -0.0467
 LRD  H2   H   HCR6   0   0.266   0.4589  -5.1470   2.3226
 LRD  H3   H   HCR6   0   0.268  -0.1468  -3.2319   3.7812
 LRD  H4   H   HCR6   0   0.271  -0.2501  -0.9603   2.8363
 LRD  H6   H   H      0   0.305  -0.0544   2.5420   0.2632
 LRD  H8   H   H      0   0.273   4.4406   0.7869   1.4747
 LRD  H9   H   H      0   0.273   2.6230  -0.7725   1.1019
 LRD  H10  H   HCR6   0   0.287  -2.3053  -1.1204   1.0674
 LRD  H11  H   HCR6   0   0.285  -0.3721   1.4674  -1.7568
 LRD  H12  H   HCR6   0   0.284  -2.5438   2.0443  -2.7112
 LRD  H13  H   HOH1   0   0.474  -5.5642   0.6871  -1.5362

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
 LRD  CAU  CAZ  aromatic  1.386  0.020  1.386
 LRD  CAU  CAV  aromatic  1.388  0.020  1.388
 LRD  CAZ  CAY  aromatic  1.387  0.020  1.387
 LRD  CAV  CAW  aromatic  1.388  0.020  1.388
 LRD  CAY  CAX  aromatic  1.394  0.020  1.394
 LRD  CAW  CAX  aromatic  1.396  0.020  1.396
 LRD  CAW  SBA  single    1.797  0.020  1.797
 LRD  CAX  CAS  single    1.487  0.020  1.487
 LRD  OBK  SBA  deloc     1.470  0.020  1.470
 LRD  CLA  CAO  single    1.734  0.020  1.734
 LRD  SBA  OBJ  deloc     1.472  0.020  1.472
 LRD  SBA  OBL  deloc     1.472  0.020  1.472
 LRD  CAN  CAO  aromatic  1.381  0.020  1.381
 LRD  CAN  CAM  aromatic  1.395  0.020  1.395
 LRD  CAS  CAM  single    1.461  0.020  1.461
 LRD  CAS  CBE  double    1.370  0.020  1.370
 LRD  CAO  CAP  aromatic  1.397  0.020  1.397
 LRD  CAM  CAR  aromatic  1.401  0.020  1.401
 LRD  CBD  CBE  single    1.445  0.020  1.445
 LRD  CBD  CBC  double    1.346  0.020  1.346
 LRD  CAP  O1   single    1.333  0.020  1.333
 LRD  CAP  CAQ  aromatic  1.395  0.020  1.395
 LRD  CBE  CBF  single    1.444  0.020  1.444
 LRD  CAR  CAQ  aromatic  1.377  0.020  1.377
 LRD  CBC  CBB  single    1.456  0.020  1.456
 LRD  CBF  CBG  double    1.344  0.020  1.344
 LRD  CBB  CBG  single    1.468  0.020  1.468
 LRD  CBB  OBH  double    1.222  0.020  1.222
 LRD  CBG  CLB  single    1.725  0.020  1.725
 LRD  CAV  H1   single    0.930  0.020  1.080
 LRD  CAU  H2   single    0.930  0.020  1.080
 LRD  CAZ  H3   single    0.930  0.020  1.080
 LRD  CAY  H4   single    0.930  0.020  1.080
 LRD  CBF  H6   single    0.930  0.020  1.080
 LRD  CBC  H8   single    0.930  0.020  1.080
 LRD  CBD  H9   single    0.930  0.020  1.080
 LRD  CAN  H10  single    0.930  0.020  1.080
 LRD  CAR  H11  single    0.930  0.020  1.080
 LRD  CAQ  H12  single    0.930  0.020  1.080
 LRD  O1   H13  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
 LRD  CAW  SBA  OBK  105.84  3.000
 LRD  OBK  SBA  OBJ  113.46  3.000
 LRD  CAW  SBA  OBJ  104.23  3.000
 LRD  OBJ  SBA  OBL  113.33  3.000
 LRD  OBK  SBA  OBL  113.59  3.000
 LRD  CAW  SBA  OBL  105.24  3.000
 LRD  CAX  CAW  CAV  119.84  3.000
 LRD  CAX  CAW  SBA  121.13  3.000
 LRD  CAV  CAW  SBA  118.78  3.000
 LRD  H1   CAV  CAU  119.61  3.000
 LRD  H1   CAV  CAW  119.75  3.000
 LRD  CAU  CAV  CAW  120.64  3.000
 LRD  H2   CAU  CAZ  120.39  3.000
 LRD  H2   CAU  CAV  119.77  3.000
 LRD  CAZ  CAU  CAV  119.84  3.000
 LRD  H3   CAZ  CAY  119.79  3.000
 LRD  H3   CAZ  CAU  120.51  3.000
 LRD  CAY  CAZ  CAU  119.70  3.000
 LRD  H4   CAY  CAX  119.29  3.000
 LRD  H4   CAY  CAZ  119.76  3.000
 LRD  CAX  CAY  CAZ  120.94  3.000
 LRD  CAS  CAX  CAY  116.89  3.000
 LRD  CAS  CAX  CAW  124.07  3.000
 LRD  CAY  CAX  CAW  119.02  3.000
 LRD  CAM  CAS  CBE  123.88  3.000
 LRD  CBE  CAS  CAX  119.28  3.000
 LRD  CAM  CAS  CAX  116.57  3.000
 LRD  CBD  CBE  CBF  116.76  3.000
 LRD  CBF  CBE  CAS  122.58  3.000
 LRD  CBD  CBE  CAS  120.65  3.000
 LRD  H6   CBF  CBG  119.26  3.000
 LRD  H6   CBF  CBE  119.53  3.000
 LRD  CBG  CBF  CBE  121.11  3.000
 LRD  CBB  CBG  CLB  115.94  3.000
 LRD  CLB  CBG  CBF  120.93  3.000
 LRD  CBB  CBG  CBF  123.11  3.000
 LRD  CBC  CBB  OBH  123.24  3.000
 LRD  OBH  CBB  CBG  122.24  3.000
 LRD  CBC  CBB  CBG  114.51  3.000
 LRD  H8   CBC  CBD  120.53  3.000
 LRD  H8   CBC  CBB  117.11  3.000
 LRD  CBD  CBC  CBB  122.36  3.000
 LRD  H9   CBD  CBC  119.26  3.000
 LRD  H9   CBD  CBE  118.63  3.000
 LRD  CBC  CBD  CBE  122.08  3.000
 LRD  CAR  CAM  CAN  117.91  3.000
 LRD  CAR  CAM  CAS  121.70  3.000
 LRD  CAN  CAM  CAS  120.34  3.000
 LRD  H10  CAN  CAO  118.82  3.000
 LRD  H10  CAN  CAM  120.65  3.000
 LRD  CAO  CAN  CAM  120.52  3.000
 LRD  CAP  CAO  CLA  118.67  3.000
 LRD  CAP  CAO  CAN  121.53  3.000
 LRD  CLA  CAO  CAN  119.80  3.000
 LRD  H11  CAR  CAQ  118.62  3.000
 LRD  H11  CAR  CAM  119.94  3.000
 LRD  CAQ  CAR  CAM  121.38  3.000
 LRD  H12  CAQ  CAP  118.96  3.000
 LRD  H12  CAQ  CAR  120.30  3.000
 LRD  CAP  CAQ  CAR  120.73  3.000
 LRD  O1   CAP  CAQ  118.35  3.000
 LRD  CAQ  CAP  CAO  117.88  3.000
 LRD  O1   CAP  CAO  123.77  3.000
 LRD  H13  O1   CAP  111.55  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
 LRD  CONST_01  CAZ  CAU  CAV  CAW    0.00   0.0  0
 LRD  CONST_02  CAZ  CAY  CAX  CAW    0.00   0.0  0
 LRD  CONST_03  CAY  CAZ  CAU  CAV    0.00   0.0  0
 LRD  CONST_04  CAY  CAX  CAW  CAV    0.00   0.0  0
 LRD  CONST_05  CAX  CAY  CAZ  CAU    0.00   0.0  0
 LRD  CONST_06  CAX  CAW  CAV  CAU    0.00   0.0  0
 LRD  CONST_07  CAP  CAO  CAN  CAM    0.00   0.0  0
 LRD  CONST_08  CAP  CAQ  CAR  CAM    0.00   0.0  0
 LRD  CONST_09  CAQ  CAP  CAO  CAN    0.00   0.0  0
 LRD  CONST_10  CAQ  CAR  CAM  CAN    0.00   0.0  0
 LRD  CONST_11  CAR  CAM  CAN  CAO    0.00   0.0  0
 LRD  CONST_12  CAR  CAQ  CAP  CAO    0.00   0.0  0
 LRD  CONST_13  CAU  CAV  CAW  SBA  180.00   0.0  0
 LRD  CONST_14  CAY  CAX  CAW  SBA  180.00   0.0  0
 LRD  CONST_15  CAS  CAX  CAW  CAV  180.00   0.0  0
 LRD  CONST_16  CAS  CAX  CAY  CAZ  180.00   0.0  0
 LRD  CONST_17  CAO  CAN  CAM  CAS  180.00   0.0  0
 LRD  CONST_18  CAQ  CAR  CAM  CAS  180.00   0.0  0
 LRD  CONST_19  CLA  CAO  CAN  CAM  180.00   0.0  0
 LRD  CONST_20  O1   CAP  CAO  CAN  180.00   0.0  0
 LRD  CONST_21  CAQ  CAP  CAO  CLA  180.00   0.0  0
 LRD  CONST_22  O1   CAP  CAQ  CAR  180.00   0.0  0
 LRD  CONST_23  H2   CAU  CAV  CAW  180.00   0.0  0
 LRD  CONST_24  H4   CAY  CAX  CAW  180.00   0.0  0
 LRD  CONST_25  H3   CAZ  CAU  CAV  180.00   0.0  0
 LRD  CONST_26  H1   CAV  CAU  CAZ  180.00   0.0  0
 LRD  CONST_27  H12  CAQ  CAR  CAM  180.00   0.0  0
 LRD  CONST_28  H11  CAR  CAM  CAN  180.00   0.0  0
 LRD  CONST_29  H10  CAN  CAM  CAR  180.00   0.0  0
 LRD  Var_01    CBD  CBE  CAS  CAX   15.21   0.0  2
 LRD  Var_02    CAN  CAM  CAS  CAX   33.07  30.0  2
 LRD  Var_03    CAV  CAW  SBA  OBL   19.94  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
 LRD  plan-1  SBA  0.020
 LRD  plan-1  CAW  0.020
 LRD  plan-1  CAV  0.020
 LRD  plan-1  CAU  0.020
 LRD  plan-1  CAZ  0.020
 LRD  plan-1  CAY  0.020
 LRD  plan-1  CAX  0.020
 LRD  plan-1  CAS  0.020
 LRD  plan-1  H1   0.020
 LRD  plan-1  H2   0.020
 LRD  plan-1  H3   0.020
 LRD  plan-1  H4   0.020
 LRD  plan-2  CAX  0.020
 LRD  plan-2  CAS  0.020
 LRD  plan-2  CBE  0.020
 LRD  plan-2  CBF  0.020
 LRD  plan-2  CBG  0.020
 LRD  plan-2  CLB  0.020
 LRD  plan-2  CBB  0.020
 LRD  plan-2  OBH  0.020
 LRD  plan-2  CBC  0.020
 LRD  plan-2  CBD  0.020
 LRD  plan-2  CAM  0.020
 LRD  plan-2  H6   0.020
 LRD  plan-2  H8   0.020
 LRD  plan-2  H9   0.020
 LRD  plan-3  CAS  0.020
 LRD  plan-3  CAM  0.020
 LRD  plan-3  CAN  0.020
 LRD  plan-3  CAO  0.020
 LRD  plan-3  CLA  0.020
 LRD  plan-3  CAR  0.020
 LRD  plan-3  CAQ  0.020
 LRD  plan-3  CAP  0.020
 LRD  plan-3  O1   0.020
 LRD  plan-3  H10  0.020
 LRD  plan-3  H11  0.020
 LRD  plan-3  H12  0.020

