# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 09:50:20 2020
#   Inital geometry file: a 125 line input string
#   Ligand name: 3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CCN1C(=S)SC(\C1=O)=C2/C(=O)N(Cc3c(Cl)cccc3Cl)c4ccc(Cl)cc24
#
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
 0RR  0RR  '3-{(5Z)-5-[5-chloro-1-(2,6-dichlorobenzyl)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid'  ligand  45  32  .  2021-08-03  2023-02-16
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0RR
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
 0RR  OAA  O   OH1   0  -0.591  -7.8321  -0.1782  -0.8864
 0RR  CAS  C   C     0   0.562  -7.0546  -0.0331   0.1777
 0RR  OAD  O   O     0  -0.441  -7.4560   0.3339   1.2536
 0RR  CAO  C   CH2   0  -0.588  -5.6251  -0.3817  -0.1285
 0RR  CAP  C   CH2   0  -0.315  -4.7352  -0.2412   1.0960
 0RR  NBE  N   NR5   0  -0.498  -3.3573  -0.5880   0.7752
 0RR  CAX  C   CR5   0   0.678  -2.4500   0.3850   0.3911
 0RR  OAB  O   O     0  -0.390  -2.7350   1.5519   0.3024
 0RR  CAZ  C   CR5   0   0.033  -2.9048  -1.8674   0.7867
 0RR  SAE  S   S1    0  -0.171  -3.7551  -3.2070   1.1637
 0RR  SAR  S   S2    0   0.294  -1.2224  -1.9578   0.3283
 0RR  CBA  C   CR5   0  -0.457  -1.1282  -0.2243   0.1155
 0RR  CBB  C   CR5   0   0.158   0.0005   0.4171  -0.2490
 0RR  CAY  C   CR5   0   0.572   1.2251  -0.4083  -0.4835
 0RR  OAC  O   O     0  -0.419   1.2961  -1.6170  -0.4025
 0RR  CBC  C   CR56  0   0.012   0.4009   1.7898  -0.5011
 0RR  CAN  C   CR16  0  -0.341  -0.2579   3.0126  -0.4725
 0RR  CAT  C   CR6   0  -0.034   0.4600   4.1564  -0.7864
 0RR  CLF  CL  CL    0  -0.123  -0.3510   5.6884  -0.7547
 0RR  CAL  C   CR16  0  -0.211   1.8036   4.1091  -1.1267
 0RR  CAM  C   CR16  0  -0.309   2.4722   2.8917  -1.1578
 0RR  CBD  C   CR56  0   0.417   1.7667   1.7501  -0.8418
 0RR  NBF  N   NR5   0  -0.625   2.2335   0.4405  -0.8073
 0RR  CAQ  C   CH2   0  -0.405   3.5658  -0.0178  -1.1495
 0RR  CAW  C   CR6   0   0.283   4.1846  -0.8462  -0.0547
 0RR  CAU  C   CR6   0  -0.118   4.4636  -2.2046  -0.2033
 0RR  CLG  CL  CL    0  -0.112   4.0956  -3.0226  -1.6846
 0RR  CAJ  C   CR16  0  -0.190   5.0416  -2.9553   0.8089
 0RR  CAI  C   CR16  0  -0.285   5.3549  -2.3473   2.0122
 0RR  CAK  C   CR16  0  -0.191   5.0978  -0.9998   2.2023
 0RR  CAV  C   CR6   0  -0.110   4.5222  -0.2755   1.1724
 0RR  CLH  CL  CL    0  -0.104   4.2170   1.4093   1.4345
 0RR  H1   H   HOH1  0   0.483  -8.7468   0.0534  -0.6656
 0RR  H2   H   HCH2  0   0.295  -5.5896  -1.4047  -0.5127
 0RR  H3   H   HCH2  0   0.301  -5.2747   0.2624  -0.9396
 0RR  H4   H   HCH2  0   0.294  -4.7396   0.7770   1.4772
 0RR  H5   H   HCH2  0   0.290  -5.0610  -0.8992   1.8994
 0RR  H6   H   HCR6  0   0.303  -1.3020   3.0794  -0.2186
 0RR  H7   H   HCR6  0   0.294   2.3379   5.0175  -1.3687
 0RR  H8   H   HCR6  0   0.292   3.5199   2.8647  -1.4207
 0RR  H9   H   HCH2  0   0.301   3.5221  -0.5786  -2.0814
 0RR  H10  H   HCH2  0   0.308   4.1877   0.8541  -1.3458
 0RR  H11  H   HCR6  0   0.287   5.2438  -4.0063   0.6573
 0RR  H12  H   HCR6  0   0.282   5.8053  -2.9262   2.8067
 0RR  H13  H   HCR6  0   0.289   5.3449  -0.5176   3.1376

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
 0RR  OAD  CAS  double    1.206  0.020  1.206
 0RR  CAS  CAO  single    1.503  0.020  1.503
 0RR  CAS  OAA  single    1.326  0.020  1.326
 0RR  CAO  CAP  single    1.520  0.020  1.520
 0RR  CLG  CAU  single    1.732  0.020  1.732
 0RR  CAQ  NBF  single    1.450  0.020  1.450
 0RR  CAQ  CAW  single    1.506  0.020  1.506
 0RR  CAM  CAL  aromatic  1.389  0.020  1.389
 0RR  CAM  CBD  aromatic  1.379  0.020  1.379
 0RR  CAL  CAT  aromatic  1.387  0.020  1.387
 0RR  NBF  CBD  single    1.391  0.020  1.391
 0RR  NBF  CAY  single    1.357  0.020  1.357
 0RR  CBD  CBC  aromatic  1.408  0.020  1.408
 0RR  CAT  CLF  single    1.734  0.020  1.734
 0RR  CAT  CAN  aromatic  1.386  0.020  1.386
 0RR  CAY  OAC  double    1.214  0.020  1.214
 0RR  CAY  CBB  single    1.495  0.020  1.495
 0RR  CBC  CAN  aromatic  1.389  0.020  1.389
 0RR  CBC  CBB  single    1.452  0.020  1.452
 0RR  CBB  CBA  double    1.348  0.020  1.348
 0RR  SAR  CBA  single    1.749  0.020  1.749
 0RR  SAR  CAZ  single    1.746  0.020  1.746
 0RR  CBA  CAX  single    1.481  0.020  1.481
 0RR  CAX  OAB  double    1.204  0.020  1.204
 0RR  CAX  NBE  single    1.385  0.020  1.385
 0RR  CAZ  NBE  single    1.357  0.020  1.357
 0RR  CAZ  SAE  double    1.631  0.020  1.631
 0RR  NBE  CAP  single    1.457  0.020  1.457
 0RR  CAW  CAU  aromatic  1.395  0.020  1.395
 0RR  CAW  CAV  aromatic  1.395  0.020  1.395
 0RR  CAU  CAJ  aromatic  1.386  0.020  1.386
 0RR  CLH  CAV  single    1.732  0.020  1.732
 0RR  CAV  CAK  aromatic  1.384  0.020  1.384
 0RR  CAJ  CAI  aromatic  1.384  0.020  1.384
 0RR  CAK  CAI  aromatic  1.385  0.020  1.385
 0RR  OAA  H1   single    0.850  0.020  0.980
 0RR  CAO  H2   single    0.970  0.020  1.090
 0RR  CAO  H3   single    0.970  0.020  1.090
 0RR  CAP  H4   single    0.970  0.020  1.090
 0RR  CAP  H5   single    0.970  0.020  1.090
 0RR  CAN  H6   single    0.930  0.020  1.080
 0RR  CAL  H7   single    0.930  0.020  1.080
 0RR  CAM  H8   single    0.930  0.020  1.080
 0RR  CAQ  H9   single    0.970  0.020  1.090
 0RR  CAQ  H10  single    0.970  0.020  1.090
 0RR  CAJ  H11  single    0.930  0.020  1.080
 0RR  CAI  H12  single    0.930  0.020  1.080
 0RR  CAK  H13  single    0.930  0.020  1.080

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
 0RR  H1   OAA  CAS  110.15  3.000
 0RR  CAO  CAS  OAD  124.69  3.000
 0RR  CAO  CAS  OAA  111.65  3.000
 0RR  OAD  CAS  OAA  123.66  3.000
 0RR  H3   CAO  H2   106.26  3.000
 0RR  H3   CAO  CAP  110.82  3.000
 0RR  H2   CAO  CAP  110.52  3.000
 0RR  H3   CAO  CAS  108.62  3.000
 0RR  H2   CAO  CAS  108.63  3.000
 0RR  CAP  CAO  CAS  111.79  3.000
 0RR  H5   CAP  H4   107.83  3.000
 0RR  H5   CAP  NBE  107.57  3.000
 0RR  H4   CAP  NBE  107.70  3.000
 0RR  H5   CAP  CAO  111.32  3.000
 0RR  H4   CAP  CAO  111.50  3.000
 0RR  NBE  CAP  CAO  110.76  3.000
 0RR  CAZ  NBE  CAX  116.51  3.000
 0RR  CAZ  NBE  CAP  122.54  3.000
 0RR  CAX  NBE  CAP  120.90  3.000
 0RR  CBA  CAX  OAB  126.57  3.000
 0RR  OAB  CAX  NBE  123.11  3.000
 0RR  CBA  CAX  NBE  110.32  3.000
 0RR  SAR  CAZ  SAE  121.37  3.000
 0RR  SAE  CAZ  NBE  127.05  3.000
 0RR  SAR  CAZ  NBE  111.58  3.000
 0RR  CBA  SAR  CAZ   91.86  3.000
 0RR  CBB  CBA  SAR  123.33  3.000
 0RR  SAR  CBA  CAX  109.69  3.000
 0RR  CBB  CBA  CAX  126.98  3.000
 0RR  CBC  CBB  CAY  105.59  3.000
 0RR  CBC  CBB  CBA  136.68  3.000
 0RR  CAY  CBB  CBA  117.73  3.000
 0RR  NBF  CAY  OAC  126.54  3.000
 0RR  OAC  CAY  CBB  125.96  3.000
 0RR  NBF  CAY  CBB  107.50  3.000
 0RR  CBD  CBC  CAN  119.32  3.000
 0RR  CAN  CBC  CBB  134.25  3.000
 0RR  CBD  CBC  CBB  106.43  3.000
 0RR  H6   CAN  CAT  120.29  3.000
 0RR  H6   CAN  CBC  121.29  3.000
 0RR  CAT  CAN  CBC  118.42  3.000
 0RR  CAL  CAT  CLF  119.20  3.000
 0RR  CLF  CAT  CAN  118.86  3.000
 0RR  CAL  CAT  CAN  121.95  3.000
 0RR  H7   CAL  CAM  119.56  3.000
 0RR  H7   CAL  CAT  120.33  3.000
 0RR  CAM  CAL  CAT  120.11  3.000
 0RR  H8   CAM  CBD  122.09  3.000
 0RR  H8   CAM  CAL  119.60  3.000
 0RR  CBD  CAM  CAL  118.31  3.000
 0RR  NBF  CBD  CAM  127.86  3.000
 0RR  NBF  CBD  CBC  110.25  3.000
 0RR  CAM  CBD  CBC  121.90  3.000
 0RR  CAQ  NBF  CBD  126.88  3.000
 0RR  CBD  NBF  CAY  110.21  3.000
 0RR  CAQ  NBF  CAY  122.78  3.000
 0RR  H10  CAQ  H9   106.32  3.000
 0RR  H10  CAQ  CAW  109.69  3.000
 0RR  H9   CAQ  CAW  110.82  3.000
 0RR  H10  CAQ  NBF  108.32  3.000
 0RR  H9   CAQ  NBF  109.15  3.000
 0RR  CAW  CAQ  NBF  112.33  3.000
 0RR  CAV  CAW  CAU  116.35  3.000
 0RR  CAV  CAW  CAQ  120.93  3.000
 0RR  CAU  CAW  CAQ  122.72  3.000
 0RR  CAJ  CAU  CLG  117.22  3.000
 0RR  CAJ  CAU  CAW  122.21  3.000
 0RR  CLG  CAU  CAW  120.58  3.000
 0RR  H11  CAJ  CAI  120.44  3.000
 0RR  H11  CAJ  CAU  120.14  3.000
 0RR  CAI  CAJ  CAU  119.42  3.000
 0RR  H12  CAI  CAK  119.83  3.000
 0RR  H12  CAI  CAJ  119.86  3.000
 0RR  CAK  CAI  CAJ  120.31  3.000
 0RR  H13  CAK  CAV  120.36  3.000
 0RR  H13  CAK  CAI  120.69  3.000
 0RR  CAV  CAK  CAI  118.95  3.000
 0RR  CLH  CAV  CAK  118.01  3.000
 0RR  CAK  CAV  CAW  122.76  3.000
 0RR  CLH  CAV  CAW  119.24  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
 0RR  CONST_01  CAL  CAM  CBD  CBC     0.00   0.0  0
 0RR  CONST_02  CAL  CAT  CAN  CBC     0.00   0.0  0
 0RR  CONST_03  CAM  CAL  CAT  CAN     0.00   0.0  0
 0RR  CONST_04  CAM  CBD  CBC  CAN     0.00   0.0  0
 0RR  CONST_05  CBD  CAM  CAL  CAT     0.00   0.0  0
 0RR  CONST_06  CBD  CBC  CAN  CAT     0.00   0.0  0
 0RR  CONST_07  CAI  CAJ  CAU  CAW     0.00   0.0  0
 0RR  CONST_08  CAI  CAK  CAV  CAW     0.00   0.0  0
 0RR  CONST_09  CAK  CAV  CAW  CAU     0.00   0.0  0
 0RR  CONST_10  CAK  CAI  CAJ  CAU     0.00   0.0  0
 0RR  CONST_11  CAV  CAW  CAU  CAJ     0.00   0.0  0
 0RR  CONST_12  CAV  CAK  CAI  CAJ     0.00   0.0  0
 0RR  CONST_13  CBA  CAX  NBE  CAZ     0.00   0.0  0
 0RR  CONST_14  CBD  NBF  CAY  CBB     0.00   0.0  0
 0RR  CONST_15  CLF  CAT  CAN  CBC   180.00   0.0  0
 0RR  CONST_16  CAM  CAL  CAT  CLF   180.00   0.0  0
 0RR  CONST_17  CAJ  CAU  CAW  CAQ   180.00   0.0  0
 0RR  CONST_18  CAK  CAV  CAW  CAQ   180.00   0.0  0
 0RR  CONST_19  CLH  CAV  CAW  CAU   180.00   0.0  0
 0RR  CONST_20  CAV  CAW  CAU  CLG   180.00   0.0  0
 0RR  CONST_21  CAI  CAJ  CAU  CLG   180.00   0.0  0
 0RR  CONST_22  CLH  CAV  CAK  CAI   180.00   0.0  0
 0RR  CONST_23  CBA  CAX  NBE  CAP   180.00   0.0  0
 0RR  CONST_24  CAZ  NBE  CAX  OAB   180.00   0.0  0
 0RR  CONST_25  CAQ  NBF  CAY  CBB   180.00   0.0  0
 0RR  CONST_26  CBD  NBF  CAY  OAC   180.00   0.0  0
 0RR  CONST_27  H6   CAN  CBC  CBB     0.00   0.0  0
 0RR  CONST_28  H8   CAM  CBD  CBC   180.00   0.0  0
 0RR  CONST_29  H7   CAL  CAT  CAN   180.00   0.0  0
 0RR  CONST_30  H11  CAJ  CAU  CAW   180.00   0.0  0
 0RR  CONST_31  H13  CAK  CAV  CAW   180.00   0.0  0
 0RR  CONST_32  H12  CAI  CAJ  CAU   180.00   0.0  0
 0RR  CONST_33  OAB  CAX  NBE  CAP     0.00   0.0  0
 0RR  CONST_34  CAQ  NBF  CAY  OAC     0.00   0.0  0
 0RR  CONST_35  H1   OAA  CAS  OAD     0.00   0.0  0
 0RR  Var_01    CAY  CBB  CBA  CAX  -179.66  30.0  2
 0RR  Var_02    CAW  CAQ  NBF  CAY   -57.51  30.0  2
 0RR  Var_03    CAU  CAW  CAQ  NBF   113.59  30.0  2
 0RR  Var_04    CAX  NBE  CAP  CAO    93.07  30.0  2
 0RR  Var_05    NBE  CAP  CAO  CAS   179.83  30.0  3
 0RR  Var_06    CAP  CAO  CAS  OAA  -178.95  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
 0RR  plan-1  CAP  0.020
 0RR  plan-1  NBE  0.020
 0RR  plan-1  CAX  0.020
 0RR  plan-1  OAB  0.020
 0RR  plan-1  CAZ  0.020
 0RR  plan-1  SAE  0.020
 0RR  plan-1  SAR  0.020
 0RR  plan-1  CBA  0.020
 0RR  plan-1  CBB  0.020
 0RR  plan-2  CAQ  0.020
 0RR  plan-2  CAW  0.020
 0RR  plan-2  CAU  0.020
 0RR  plan-2  CLG  0.020
 0RR  plan-2  CAJ  0.020
 0RR  plan-2  CAI  0.020
 0RR  plan-2  CAK  0.020
 0RR  plan-2  CAV  0.020
 0RR  plan-2  CLH  0.020
 0RR  plan-2  H11  0.020
 0RR  plan-2  H12  0.020
 0RR  plan-2  H13  0.020
 0RR  plan-3  CBA  0.020
 0RR  plan-3  CBB  0.020
 0RR  plan-3  CAY  0.020
 0RR  plan-3  OAC  0.020
 0RR  plan-3  CBC  0.020
 0RR  plan-3  CAN  0.020
 0RR  plan-3  CAT  0.020
 0RR  plan-3  CLF  0.020
 0RR  plan-3  CAL  0.020
 0RR  plan-3  CAM  0.020
 0RR  plan-3  CBD  0.020
 0RR  plan-3  NBF  0.020
 0RR  plan-3  CAQ  0.020
 0RR  plan-3  H6   0.020
 0RR  plan-3  H7   0.020
 0RR  plan-3  H8   0.020
 0RR  plan-4  OAA  0.020
 0RR  plan-4  CAS  0.020
 0RR  plan-4  OAD  0.020
 0RR  plan-4  CAO  0.020
 0RR  plan-4  H1   0.020

