# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Mar 21 19:15:54 2022
#   Inital geometry file: a 133 line input string
#   Ligand name: 3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)c1cc(ccc1O)C(\c2ccc(O)c(c2)C(O)=O)=C3/C=CC(=O)C(=C3)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
 QU4  QU4  '3,3'-[(3-carboxy-4-oxocyclohexa-2,5-dien-1-ylidene)methylene]bis(6-hydroxybenzoic acid)'  ligand  42  31  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_QU4
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
 QU4  CAJ  C  CR16   0  -0.383   -5.9401  11.8572   -7.2169
 QU4  CAK  C  CR16   0  -0.343  -10.3668  12.5782  -11.5310
 QU4  CAL  C  CR16   0  -0.284   -6.3853  11.0557   -8.2438
 QU4  CAM  C  CR16   0  -0.266   -9.3442  12.0395  -10.7850
 QU4  CAN  C  CR16   0  -0.395   -7.2549   7.0511  -11.4053
 QU4  CAO  C  CR16   0  -0.258   -7.8490   8.2342  -11.1528
 QU4  CAP  C  CR16   0  -0.317   -8.6267  11.7111   -7.7359
 QU4  CAQ  C  CR16   0  -0.332  -10.4192   9.8961  -10.8253
 QU4  CAR  C  CR16   0  -0.314   -6.9890   8.1417   -8.8703
 QU4  CAW  C  CR6    0   0.330   -6.8342  12.5918   -6.4278
 QU4  CAX  C  CR6    0   0.371  -11.4524  11.7798  -11.9235
 QU4  CAY  C  CR6    0   0.011   -7.7522  10.9588   -8.5240
 QU4  CAZ  C  CR6    0   0.000   -9.3348  10.6806  -10.4251
 QU4  CBA  C  CR6    0  -0.185   -8.2168  12.5230   -6.6867
 QU4  CBB  C  CR6    0  -0.273  -11.4753  10.4172  -11.5532
 QU4  CBC  C  CR6    0  -0.234   -6.4462   6.9131   -9.0620
 QU4  CBD  C  CR6    0   0.337   -6.4779   6.3206  -10.4059
 QU4  CBE  C  CR6    0   0.047   -7.7195   8.8729   -9.8701
 QU4  OAA  O  O      0  -0.586  -10.4734  12.9744   -6.1760
 QU4  OAB  O  OC    -1  -0.533  -12.6830   8.3775  -11.6004
 QU4  OAC  O  OC    -1  -0.598   -5.3850   6.9016   -6.9527
 QU4  OAF  O  O      0  -0.629  -13.5610  10.1613  -12.6041
 QU4  OAG  O  O      0  -0.587   -5.9393   4.9407   -7.8549
 QU4  OAH  O  OH1    0  -0.595   -6.3615  13.3506   -5.4309
 QU4  H1   H  HCR6   0   0.268   -4.8749  11.9296   -7.0238
 QU4  H2   H  HCR6   0   0.256  -10.3453  13.6224  -11.8171
 QU4  H3   H  HCR6   0   0.268   -5.6639  10.5264   -8.8530
 QU4  H4   H  HCR6   0   0.258   -8.5183  12.6748  -10.4905
 QU4  H5   H  HCR6   0   0.242   -7.3021   6.6214  -12.3992
 QU4  H7   H  HCR6   0   0.264   -8.3656   8.7509  -11.9514
 QU4  H8   H  HCR6   0   0.251   -9.6902  11.6479   -7.9236
 QU4  H9   H  HCR6   0   0.261  -10.4646   8.8563  -10.5261
 QU4  H10  H  HCR6   0   0.255   -6.9351   8.5639   -7.8755
 QU4  H15  H  HOH1   0   0.469   -5.4012  13.2663   -5.3894
 QU4  H16  H  HOH1   0   0.463  -13.0940  11.4938  -12.7448
 QU4  CAS  C  C      0   0.408   -9.2965  13.2846   -5.9054
 QU4  CAV  C  C      0   0.138   -8.2515  10.1271   -9.6178
 QU4  OAD  O  O      0  -0.457   -5.8714   5.2986  -10.7246
 QU4  CAT  C  C      0   0.501  -12.6556   9.5606  -11.9372
 QU4  CAU  C  C      0   0.383   -5.8581   6.1819   -7.8560
 QU4  OAE  O  OC    -1  -0.575   -8.9203  14.1422   -5.0903
 QU4  OAI  O  OH1    0  -0.637  -12.4422  12.3036  -12.6182

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
 QU4  OAF  CAT  deloc     1.275  0.020  1.275
 QU4  OAI  CAX  single    1.318  0.020  1.318
 QU4  CAN  CAO  double    1.348  0.020  1.348
 QU4  CAN  CBD  single    1.462  0.020  1.462
 QU4  CAX  CAK  aromatic  1.403  0.020  1.403
 QU4  CAX  CBB  aromatic  1.412  0.020  1.412
 QU4  OAD  CBD  double    1.230  0.020  1.230
 QU4  CAT  CBB  single    1.508  0.020  1.508
 QU4  CAT  OAB  deloc     1.230  0.020  1.230
 QU4  CAK  CAM  aromatic  1.376  0.020  1.376
 QU4  CAO  CBE  single    1.439  0.020  1.439
 QU4  CBB  CAQ  aromatic  1.384  0.020  1.384
 QU4  CBD  CBC  single    1.469  0.020  1.469
 QU4  CAM  CAZ  aromatic  1.406  0.020  1.406
 QU4  CAQ  CAZ  aromatic  1.397  0.020  1.397
 QU4  CAZ  CAV  single    1.460  0.020  1.460
 QU4  CBE  CAV  double    1.386  0.020  1.386
 QU4  CBE  CAR  single    1.438  0.020  1.438
 QU4  CBC  CAR  double    1.357  0.020  1.357
 QU4  CBC  CAU  single    1.528  0.020  1.528
 QU4  CAV  CAY  single    1.462  0.020  1.462
 QU4  OAG  CAU  deloc     1.244  0.020  1.244
 QU4  CAU  OAC  deloc     1.248  0.020  1.248
 QU4  CAY  CAP  aromatic  1.397  0.020  1.397
 QU4  CAY  CAL  aromatic  1.399  0.020  1.399
 QU4  CAP  CBA  aromatic  1.389  0.020  1.389
 QU4  OAA  CAS  deloc     1.247  0.020  1.247
 QU4  CAL  CAJ  aromatic  1.377  0.020  1.377
 QU4  CBA  CAS  single    1.535  0.020  1.535
 QU4  CBA  CAW  aromatic  1.408  0.020  1.408
 QU4  CAS  OAE  deloc     1.242  0.020  1.242
 QU4  CAJ  CAW  aromatic  1.401  0.020  1.401
 QU4  CAW  OAH  single    1.339  0.020  1.339
 QU4  CAJ  H1   single    0.930  0.020  1.080
 QU4  CAK  H2   single    0.930  0.020  1.080
 QU4  CAL  H3   single    0.930  0.020  1.080
 QU4  CAM  H4   single    0.930  0.020  1.080
 QU4  CAN  H5   single    0.930  0.020  1.080
 QU4  CAO  H7   single    0.930  0.020  1.080
 QU4  CAP  H8   single    0.930  0.020  1.080
 QU4  CAQ  H9   single    0.930  0.020  1.080
 QU4  CAR  H10  single    0.930  0.020  1.080
 QU4  OAH  H15  single    0.850  0.020  0.980
 QU4  OAI  H16  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
 QU4  H1   CAJ  CAW  119.44  3.000
 QU4  H1   CAJ  CAL  119.28  3.000
 QU4  CAW  CAJ  CAL  121.28  3.000
 QU4  H2   CAK  CAX  119.34  3.000
 QU4  H2   CAK  CAM  120.40  3.000
 QU4  CAX  CAK  CAM  120.26  3.000
 QU4  H3   CAL  CAY  120.31  3.000
 QU4  H3   CAL  CAJ  119.27  3.000
 QU4  CAY  CAL  CAJ  120.38  3.000
 QU4  H4   CAM  CAZ  119.50  3.000
 QU4  H4   CAM  CAK  119.00  3.000
 QU4  CAZ  CAM  CAK  121.49  3.000
 QU4  H5   CAN  CBD  116.87  3.000
 QU4  H5   CAN  CAO  120.05  3.000
 QU4  CBD  CAN  CAO  123.03  3.000
 QU4  H7   CAO  CBE  119.26  3.000
 QU4  H7   CAO  CAN  119.42  3.000
 QU4  CBE  CAO  CAN  121.14  3.000
 QU4  H8   CAP  CBA  117.09  3.000
 QU4  H8   CAP  CAY  119.08  3.000
 QU4  CBA  CAP  CAY  123.80  3.000
 QU4  H9   CAQ  CBB  118.34  3.000
 QU4  H9   CAQ  CAZ  119.51  3.000
 QU4  CBB  CAQ  CAZ  122.10  3.000
 QU4  H10  CAR  CBE  117.78  3.000
 QU4  H10  CAR  CBC  117.60  3.000
 QU4  CBE  CAR  CBC  124.44  3.000
 QU4  OAH  CAW  CBA  120.73  3.000
 QU4  OAH  CAW  CAJ  119.43  3.000
 QU4  CBA  CAW  CAJ  119.84  3.000
 QU4  OAI  CAX  CBB  120.63  3.000
 QU4  CBB  CAX  CAK  119.22  3.000
 QU4  OAI  CAX  CAK  120.15  3.000
 QU4  CAV  CAY  CAP  120.97  3.000
 QU4  CAP  CAY  CAL  117.48  3.000
 QU4  CAV  CAY  CAL  121.54  3.000
 QU4  CAV  CAZ  CAQ  121.43  3.000
 QU4  CAV  CAZ  CAM  120.86  3.000
 QU4  CAQ  CAZ  CAM  117.67  3.000
 QU4  CAW  CBA  CAS  124.94  3.000
 QU4  CAW  CBA  CAP  117.21  3.000
 QU4  CAS  CBA  CAP  117.85  3.000
 QU4  CAX  CBB  CAT  119.60  3.000
 QU4  CAT  CBB  CAQ  121.14  3.000
 QU4  CAX  CBB  CAQ  119.25  3.000
 QU4  CBD  CBC  CAU  122.49  3.000
 QU4  CAU  CBC  CAR  118.42  3.000
 QU4  CBD  CBC  CAR  119.07  3.000
 QU4  OAD  CBD  CBC  124.15  3.000
 QU4  CBC  CBD  CAN  115.81  3.000
 QU4  OAD  CBD  CAN  120.01  3.000
 QU4  CAV  CBE  CAR  121.92  3.000
 QU4  CAR  CBE  CAO  116.09  3.000
 QU4  CAV  CBE  CAO  121.98  3.000
 QU4  H15  OAH  CAW  109.50  3.000
 QU4  OAE  CAS  OAA  126.90  3.000
 QU4  OAE  CAS  CBA  117.63  3.000
 QU4  OAA  CAS  CBA  115.47  3.000
 QU4  CBE  CAV  CAZ  121.83  3.000
 QU4  CBE  CAV  CAY  121.34  3.000
 QU4  CAZ  CAV  CAY  116.84  3.000
 QU4  OAF  CAT  OAB  125.48  3.000
 QU4  OAB  CAT  CBB  119.60  3.000
 QU4  OAF  CAT  CBB  114.92  3.000
 QU4  OAG  CAU  OAC  126.84  3.000
 QU4  OAC  CAU  CBC  116.18  3.000
 QU4  OAG  CAU  CBC  116.94  3.000
 QU4  H16  OAI  CAX  102.94  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
 QU4  CONST_01  CAP  CAY  CAL  CAJ    0.00   0.0  0
 QU4  CONST_02  CAP  CBA  CAW  CAJ    0.00   0.0  0
 QU4  CONST_03  CAQ  CBB  CAX  CAK    0.00   0.0  0
 QU4  CONST_04  CAQ  CAZ  CAM  CAK    0.00   0.0  0
 QU4  CONST_05  CBA  CAP  CAY  CAL    0.00   0.0  0
 QU4  CONST_06  CBA  CAW  CAJ  CAL    0.00   0.0  0
 QU4  CONST_07  CBB  CAX  CAK  CAM    0.00   0.0  0
 QU4  CONST_08  CBB  CAQ  CAZ  CAM    0.00   0.0  0
 QU4  CONST_09  CAY  CAP  CBA  CAW    0.00   0.0  0
 QU4  CONST_10  CAY  CAL  CAJ  CAW    0.00   0.0  0
 QU4  CONST_11  CAZ  CAM  CAK  CAX    0.00   0.0  0
 QU4  CONST_12  CAZ  CAQ  CBB  CAX    0.00   0.0  0
 QU4  CONST_13  CAV  CAY  CAL  CAJ  180.00   0.0  0
 QU4  CONST_14  CAS  CBA  CAW  CAJ  180.00   0.0  0
 QU4  CONST_15  CAT  CBB  CAX  CAK  180.00   0.0  0
 QU4  CONST_16  CAV  CAZ  CAM  CAK  180.00   0.0  0
 QU4  CONST_17  OAH  CAW  CAJ  CAL  180.00   0.0  0
 QU4  CONST_18  OAI  CAX  CAK  CAM  180.00   0.0  0
 QU4  CONST_19  OAH  CAW  CBA  CAP  180.00   0.0  0
 QU4  CONST_20  OAI  CAX  CBB  CAQ  180.00   0.0  0
 QU4  CONST_21  CAY  CAP  CBA  CAS  180.00   0.0  0
 QU4  CONST_22  CAZ  CAQ  CBB  CAT  180.00   0.0  0
 QU4  CONST_23  CBB  CAQ  CAZ  CAV  180.00   0.0  0
 QU4  CONST_24  CBA  CAP  CAY  CAV  180.00   0.0  0
 QU4  CONST_25  H8   CAP  CAY  CAL  180.00   0.0  0
 QU4  CONST_26  H9   CAQ  CAZ  CAM  180.00   0.0  0
 QU4  CONST_27  H3   CAL  CAY  CAP  180.00   0.0  0
 QU4  CONST_28  H4   CAM  CAZ  CAQ  180.00   0.0  0
 QU4  CONST_29  H1   CAJ  CAL  CAY  180.00   0.0  0
 QU4  CONST_30  H2   CAK  CAM  CAZ  180.00   0.0  0
 QU4  Var_01    CAZ  CAV  CBE  CAO   21.44   0.0  2
 QU4  Var_02    OAA  CAS  CBA  CAP    8.76  30.0  2
 QU4  Var_03    OAF  CAT  CBB  CAQ  179.87  30.0  2
 QU4  Var_04    OAG  CAU  CBC  CAR  147.57  30.0  2

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
 QU4  plan-1  CAN  0.020
 QU4  plan-1  CAO  0.020
 QU4  plan-1  CAR  0.020
 QU4  plan-1  CAY  0.020
 QU4  plan-1  CAZ  0.020
 QU4  plan-1  CBC  0.020
 QU4  plan-1  CBD  0.020
 QU4  plan-1  CBE  0.020
 QU4  plan-1  H5   0.020
 QU4  plan-1  H7   0.020
 QU4  plan-1  H10  0.020
 QU4  plan-1  CAV  0.020
 QU4  plan-1  OAD  0.020
 QU4  plan-1  CAU  0.020
 QU4  plan-2  CAK  0.020
 QU4  plan-2  CAM  0.020
 QU4  plan-2  CAQ  0.020
 QU4  plan-2  CAX  0.020
 QU4  plan-2  CAZ  0.020
 QU4  plan-2  CBB  0.020
 QU4  plan-2  H2   0.020
 QU4  plan-2  H4   0.020
 QU4  plan-2  H9   0.020
 QU4  plan-2  CAV  0.020
 QU4  plan-2  CAT  0.020
 QU4  plan-2  OAI  0.020
 QU4  plan-3  CAJ  0.020
 QU4  plan-3  CAL  0.020
 QU4  plan-3  CAP  0.020
 QU4  plan-3  CAW  0.020
 QU4  plan-3  CAY  0.020
 QU4  plan-3  CBA  0.020
 QU4  plan-3  OAH  0.020
 QU4  plan-3  H1   0.020
 QU4  plan-3  H3   0.020
 QU4  plan-3  H8   0.020
 QU4  plan-3  CAS  0.020
 QU4  plan-3  CAV  0.020
 QU4  plan-4  CBA  0.020
 QU4  plan-4  OAA  0.020
 QU4  plan-4  CAS  0.020
 QU4  plan-4  OAE  0.020
 QU4  plan-5  CBB  0.020
 QU4  plan-5  OAB  0.020
 QU4  plan-5  OAF  0.020
 QU4  plan-5  CAT  0.020
 QU4  plan-6  CBC  0.020
 QU4  plan-6  OAC  0.020
 QU4  plan-6  OAG  0.020
 QU4  plan-6  CAU  0.020

