# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 19:59:53 2020
#   Inital geometry file: a 145 line input string
#   Ligand name: 2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N4CC[C@@H](C4)CC(O)=O)nc2
#
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
 91K  91K  '2-[(3~{R})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidin-3-yl]ethanoic acid'  ligand  56  34  .  2022-03-11  2022-03-11
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_91K
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
 91K  OAW  O   O      0  -0.603    9.8654  -0.9664   0.4878
 91K  CAV  C   C      0   0.416    9.4946  -2.1389   0.6945
 91K  OAX  O   OC    -1  -0.629   10.1583  -3.0367   1.2535
 91K  CAU  C   CH2    0  -0.588    8.0963  -2.5491   0.1976
 91K  CAT  C   CH1    0  -0.264    7.1996  -1.4209  -0.2717
 91K  CAY  C   CH2    0  -0.233    6.8081  -0.4376   0.8291
 91K  CAS  C   CH2    0  -0.456    5.8440  -1.8846  -0.8016
 91K  CAR  C   CH2    0  -0.267    4.9854  -0.6297  -0.7614
 91K  NAQ  N   NT     0  -0.461    5.5238   0.1020   0.3878
 91K  CAP  C   C      0   0.497    5.0461   1.2492   0.8791
 91K  OAZ  O   O      0  -0.498    5.6091   1.8885   1.7616
 91K  CAO  C   CR6    0  -0.030    3.7638   1.7587   0.2929
 91K  CBA  C   CR16   0  -0.375    2.5679   1.1008   0.5273
 91K  CAN  C   CR16   0  -0.300    3.7760   2.9476  -0.4301
 91K  CAM  C   CR16   0  -0.236    2.5832   3.4442  -0.9291
 91K  CAL  C   CR16   0  -0.313    1.3766   2.7952  -0.7044
 91K  CAK  C   CR6    0   0.381    1.3641   1.6138   0.0367
 91K  NAJ  N   NH1    0  -0.767    0.2135   0.8839   0.3381
 91K  CAI  C   C      0   0.346   -1.0567   1.0904  -0.0649
 91K  SBB  S   S2     0   0.198   -2.2970  -0.0215   0.4495
 91K  NAH  N   N      0  -0.447   -1.4804   2.0587  -0.8257
 91K  CAG  C   C1     0   0.075   -2.8126   1.9556  -1.0417
 91K  CAF  C   C      0  -0.408   -3.4557   0.9105  -0.4533
 91K  CAE  C   C      0   0.539   -4.8890   0.6268  -0.5805
 91K  OBC  O   O      0  -0.460   -5.6095   1.3326  -1.2660
 91K  NAD  N   NH1    0  -0.767   -5.3589  -0.4522   0.0941
 91K  CAC  C   CR6    0   0.349   -6.7134  -0.8364   0.0320
 91K  CAB  C   CR6    0  -0.069   -7.6895  -0.1008   0.6994
 91K  CL1  CL  CL     0  -0.112   -7.2301   1.2851   1.6228
 91K  CBH  C   CR16   0  -0.251   -9.0244  -0.4676   0.6536
 91K  CBG  C   CR16   0  -0.244   -9.3823  -1.5981  -0.0638
 91K  CBF  C   CR16   0  -0.311   -8.4186  -2.3447  -0.7240
 91K  CBD  C   CR6    0   0.076   -7.0778  -1.9737  -0.6935
 91K  CBE  C   CH3    0  -0.724   -6.0386  -2.7776  -1.4159
 91K  H2   H   HCH2   0   0.237    8.2302  -3.2651  -0.6223
 91K  H3   H   HCH2   0   0.217    7.5907  -3.1139   0.9896
 91K  H4   H   HCH1   0   0.230    7.7063  -0.8600  -1.0633
 91K  H5   H   HCH2   0   0.225    6.6947  -0.9460   1.7931
 91K  H6   H   HCH2   0   0.247    7.5431   0.3544   0.9557
 91K  H7   H   HCH2   0   0.248    5.9001  -2.3104  -1.8037
 91K  H8   H   HCH2   0   0.230    5.4215  -2.6469  -0.1406
 91K  H9   H   HCH2   0   0.240    5.0957  -0.0404  -1.6763
 91K  H10  H   HCH2   0   0.257    3.9282  -0.8570  -0.6384
 91K  H11  H   HCR6   0   0.282    2.5603   0.1817   1.1036
 91K  H12  H   HCR6   0   0.260    4.7059   3.4718  -0.6085
 91K  H13  H   HCR6   0   0.263    2.5826   4.3613  -1.5041
 91K  H14  H   HCR6   0   0.295    0.4623   3.2067  -1.0992
 91K  H15  H   HNH1   0   0.431    0.3704   0.0716   0.9156
 91K  H16  H   H      0   0.287   -3.3070   2.6917  -1.6598
 91K  H17  H   HNH1   0   0.412   -4.7341  -1.0460   0.6187
 91K  H18  H   HCR6   0   0.281   -9.7694   0.1170   1.1750
 91K  H19  H   HCR6   0   0.269  -10.4211  -1.8969  -0.1041
 91K  H20  H   HCR6   0   0.260   -8.7110  -3.2269  -1.2795
 91K  H21  H   HCH3   0   0.254   -5.3713  -3.2879  -0.7189
 91K  H22  H   HCH3   0   0.255   -6.5055  -3.5389  -2.0381
 91K  H23  H   HCH3   0   0.253   -5.4174  -2.1514  -2.0564

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
 91K  OAW  CAV  deloc     1.247  0.020  1.247
 91K  CAV  OAX  deloc     1.249  0.020  1.249
 91K  CAV  CAU  single    1.540  0.020  1.540
 91K  CAT  CAU  single    1.516  0.020  1.516
 91K  CAT  CAS  single    1.528  0.020  1.528
 91K  CAT  CAY  single    1.527  0.020  1.527
 91K  CAS  CAR  single    1.521  0.020  1.521
 91K  CAY  NAQ  single    1.461  0.020  1.461
 91K  NAQ  CAR  single    1.465  0.020  1.465
 91K  NAQ  CAP  single    1.336  0.020  1.336
 91K  OAZ  CAP  double    1.227  0.020  1.227
 91K  CAP  CAO  single    1.499  0.020  1.499
 91K  CBA  CAO  aromatic  1.385  0.020  1.385
 91K  CBA  CAK  aromatic  1.398  0.020  1.398
 91K  CAO  CAN  aromatic  1.392  0.020  1.392
 91K  NAJ  CAK  single    1.396  0.020  1.396
 91K  NAJ  CAI  single    1.348  0.020  1.348
 91K  NAH  CAI  aromatic  1.302  0.020  1.302
 91K  NAH  CAG  aromatic  1.354  0.020  1.354
 91K  CAK  CAL  aromatic  1.395  0.020  1.395
 91K  CAI  SBB  aromatic  1.743  0.020  1.743
 91K  CAG  CAF  aromatic  1.361  0.020  1.361
 91K  CAN  CAM  aromatic  1.385  0.020  1.385
 91K  CAL  CAM  aromatic  1.388  0.020  1.388
 91K  CAF  SBB  aromatic  1.740  0.020  1.740
 91K  CAF  CAE  single    1.467  0.020  1.467
 91K  CBE  CBD  single    1.499  0.020  1.499
 91K  NAD  CAE  single    1.357  0.020  1.357
 91K  NAD  CAC  single    1.409  0.020  1.409
 91K  CAE  OBC  double    1.219  0.020  1.219
 91K  CBD  CAC  aromatic  1.397  0.020  1.397
 91K  CBD  CBF  aromatic  1.392  0.020  1.392
 91K  CAC  CAB  aromatic  1.393  0.020  1.393
 91K  CBF  CBG  aromatic  1.386  0.020  1.386
 91K  CAB  CL1  single    1.728  0.020  1.728
 91K  CAB  CBH  aromatic  1.385  0.020  1.385
 91K  CBG  CBH  aromatic  1.386  0.020  1.386
 91K  CAU  H2   single    0.970  0.020  1.090
 91K  CAU  H3   single    0.970  0.020  1.090
 91K  CAT  H4   single    0.970  0.020  1.090
 91K  CAY  H5   single    0.970  0.020  1.090
 91K  CAY  H6   single    0.970  0.020  1.090
 91K  CAS  H7   single    0.970  0.020  1.090
 91K  CAS  H8   single    0.970  0.020  1.090
 91K  CAR  H9   single    0.970  0.020  1.090
 91K  CAR  H10  single    0.970  0.020  1.090
 91K  CBA  H11  single    0.930  0.020  1.080
 91K  CAN  H12  single    0.930  0.020  1.080
 91K  CAM  H13  single    0.930  0.020  1.080
 91K  CAL  H14  single    0.930  0.020  1.080
 91K  NAJ  H15  single    0.860  0.020  1.020
 91K  CAG  H16  single    0.930  0.020  1.080
 91K  NAD  H17  single    0.860  0.020  1.020
 91K  CBH  H18  single    0.930  0.020  1.080
 91K  CBG  H19  single    0.930  0.020  1.080
 91K  CBF  H20  single    0.930  0.020  1.080
 91K  CBE  H21  single    0.970  0.020  1.090
 91K  CBE  H22  single    0.970  0.020  1.090
 91K  CBE  H23  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
 91K  CAU  CAV  OAX  115.83  3.000
 91K  CAU  CAV  OAW  117.84  3.000
 91K  OAX  CAV  OAW  126.31  3.000
 91K  H3   CAU  H2   105.07  3.000
 91K  H3   CAU  CAT  109.53  3.000
 91K  H2   CAU  CAT  109.07  3.000
 91K  H3   CAU  CAV  108.84  3.000
 91K  H2   CAU  CAV  107.72  3.000
 91K  CAT  CAU  CAV  116.04  3.000
 91K  H4   CAT  CAS  108.39  3.000
 91K  H4   CAT  CAY  108.06  3.000
 91K  CAS  CAT  CAY  102.59  3.000
 91K  H4   CAT  CAU  109.36  3.000
 91K  CAY  CAT  CAU  114.06  3.000
 91K  CAS  CAT  CAU  113.99  3.000
 91K  H6   CAY  H5   107.78  3.000
 91K  H6   CAY  NAQ  111.11  3.000
 91K  H5   CAY  NAQ  110.25  3.000
 91K  H6   CAY  CAT  112.30  3.000
 91K  H5   CAY  CAT  111.22  3.000
 91K  NAQ  CAY  CAT  104.20  3.000
 91K  H8   CAS  H7   107.65  3.000
 91K  H8   CAS  CAR  109.93  3.000
 91K  H7   CAS  CAR  112.05  3.000
 91K  H8   CAS  CAT  110.16  3.000
 91K  H7   CAS  CAT  113.06  3.000
 91K  CAR  CAS  CAT  103.96  3.000
 91K  H10  CAR  H9   107.76  3.000
 91K  H10  CAR  NAQ  111.88  3.000
 91K  H9   CAR  NAQ  110.49  3.000
 91K  H10  CAR  CAS  112.27  3.000
 91K  H9   CAR  CAS  111.44  3.000
 91K  NAQ  CAR  CAS  103.02  3.000
 91K  CAP  NAQ  CAR  125.87  3.000
 91K  CAP  NAQ  CAY  121.34  3.000
 91K  CAR  NAQ  CAY  112.06  3.000
 91K  CAO  CAP  OAZ  119.79  3.000
 91K  CAO  CAP  NAQ  116.98  3.000
 91K  OAZ  CAP  NAQ  123.22  3.000
 91K  CAN  CAO  CBA  120.09  3.000
 91K  CAN  CAO  CAP  119.08  3.000
 91K  CBA  CAO  CAP  120.73  3.000
 91K  H11  CBA  CAK  119.43  3.000
 91K  H11  CBA  CAO  119.90  3.000
 91K  CAK  CBA  CAO  120.67  3.000
 91K  H12  CAN  CAM  120.46  3.000
 91K  H12  CAN  CAO  120.46  3.000
 91K  CAM  CAN  CAO  119.07  3.000
 91K  H13  CAM  CAL  118.79  3.000
 91K  H13  CAM  CAN  119.71  3.000
 91K  CAL  CAM  CAN  121.50  3.000
 91K  H14  CAL  CAK  120.70  3.000
 91K  H14  CAL  CAM  119.97  3.000
 91K  CAK  CAL  CAM  119.33  3.000
 91K  NAJ  CAK  CAL  124.42  3.000
 91K  CAL  CAK  CBA  119.32  3.000
 91K  NAJ  CAK  CBA  116.26  3.000
 91K  H15  NAJ  CAI  116.16  3.000
 91K  H15  NAJ  CAK  114.61  3.000
 91K  CAI  NAJ  CAK  129.20  3.000
 91K  NAH  CAI  SBB  114.53  3.000
 91K  SBB  CAI  NAJ  118.97  3.000
 91K  NAH  CAI  NAJ  126.51  3.000
 91K  CAF  SBB  CAI   88.80  3.000
 91K  CAG  NAH  CAI  110.91  3.000
 91K  H16  CAG  CAF  123.65  3.000
 91K  H16  CAG  NAH  119.31  3.000
 91K  CAF  CAG  NAH  117.04  3.000
 91K  CAE  CAF  CAG  124.95  3.000
 91K  CAE  CAF  SBB  126.32  3.000
 91K  CAG  CAF  SBB  108.73  3.000
 91K  NAD  CAE  OBC  122.36  3.000
 91K  OBC  CAE  CAF  120.94  3.000
 91K  NAD  CAE  CAF  116.70  3.000
 91K  H17  NAD  CAC  117.23  3.000
 91K  H17  NAD  CAE  120.80  3.000
 91K  CAC  NAD  CAE  121.86  3.000
 91K  CBD  CAC  CAB  119.73  3.000
 91K  CAB  CAC  NAD  120.57  3.000
 91K  CBD  CAC  NAD  119.70  3.000
 91K  CBH  CAB  CL1  119.10  3.000
 91K  CBH  CAB  CAC  121.32  3.000
 91K  CL1  CAB  CAC  119.57  3.000
 91K  H18  CBH  CBG  120.85  3.000
 91K  H18  CBH  CAB  120.33  3.000
 91K  CBG  CBH  CAB  118.82  3.000
 91K  H19  CBG  CBF  120.06  3.000
 91K  H19  CBG  CBH  119.52  3.000
 91K  CBF  CBG  CBH  120.42  3.000
 91K  H20  CBF  CBD  119.26  3.000
 91K  H20  CBF  CBG  119.70  3.000
 91K  CBD  CBF  CBG  121.04  3.000
 91K  CBE  CBD  CBF  120.95  3.000
 91K  CBF  CBD  CAC  118.67  3.000
 91K  CBE  CBD  CAC  120.38  3.000
 91K  H23  CBE  H22  108.08  3.000
 91K  H23  CBE  H21  107.18  3.000
 91K  H22  CBE  H21  107.48  3.000
 91K  H23  CBE  CBD  111.72  3.000
 91K  H22  CBE  CBD  110.68  3.000
 91K  H21  CBE  CBD  111.51  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
 91K  CONST_01  CAL  CAK  CBA  CAO     0.00   0.0  0
 91K  CONST_02  CAL  CAM  CAN  CAO     0.00   0.0  0
 91K  CONST_03  CAM  CAN  CAO  CBA     0.00   0.0  0
 91K  CONST_04  CAM  CAL  CAK  CBA     0.00   0.0  0
 91K  CONST_05  CAK  CBA  CAO  CAN     0.00   0.0  0
 91K  CONST_06  CAK  CAL  CAM  CAN     0.00   0.0  0
 91K  CONST_07  CAF  CAG  NAH  CAI     0.00   0.0  0
 91K  CONST_08  CAG  CAF  SBB  CAI     0.00   0.0  0
 91K  CONST_09  CAG  NAH  CAI  SBB     0.00   0.0  0
 91K  CONST_10  NAH  CAG  CAF  SBB     0.00   0.0  0
 91K  CONST_11  CAF  SBB  CAI  NAH     0.00   0.0  0
 91K  CONST_12  CBG  CBF  CBD  CAC     0.00   0.0  0
 91K  CONST_13  CBG  CBH  CAB  CAC     0.00   0.0  0
 91K  CONST_14  CBF  CBD  CAC  CAB     0.00   0.0  0
 91K  CONST_15  CBF  CBG  CBH  CAB     0.00   0.0  0
 91K  CONST_16  CBD  CAC  CAB  CBH     0.00   0.0  0
 91K  CONST_17  CBD  CBF  CBG  CBH     0.00   0.0  0
 91K  CONST_18  CAK  CBA  CAO  CAP   180.00   0.0  0
 91K  CONST_19  CAM  CAN  CAO  CAP   180.00   0.0  0
 91K  CONST_20  NAJ  CAK  CBA  CAO   180.00   0.0  0
 91K  CONST_21  NAJ  CAK  CAL  CAM   180.00   0.0  0
 91K  CONST_22  CAG  NAH  CAI  NAJ   180.00   0.0  0
 91K  CONST_23  CAF  SBB  CAI  NAJ   180.00   0.0  0
 91K  CONST_24  CAE  CAF  SBB  CAI   180.00   0.0  0
 91K  CONST_25  CAE  CAF  CAG  NAH   180.00   0.0  0
 91K  CONST_26  CBF  CBD  CAC  NAD   180.00   0.0  0
 91K  CONST_27  CBH  CAB  CAC  NAD   180.00   0.0  0
 91K  CONST_28  CBE  CBD  CAC  CAB   180.00   0.0  0
 91K  CONST_29  CBD  CAC  CAB  CL1   180.00   0.0  0
 91K  CONST_30  CBG  CBH  CAB  CL1   180.00   0.0  0
 91K  CONST_31  CBE  CBD  CBF  CBG   180.00   0.0  0
 91K  CONST_32  CAO  CAP  NAQ  CAY   180.00   0.0  0
 91K  CONST_33  CAO  CAP  NAQ  CAR     0.00   0.0  0
 91K  CONST_34  H13  CAM  CAN  CAO   180.00   0.0  0
 91K  CONST_35  H12  CAN  CAO  CBA   180.00   0.0  0
 91K  CONST_36  H14  CAL  CAK  CBA   180.00   0.0  0
 91K  CONST_37  H11  CBA  CAO  CAN   180.00   0.0  0
 91K  CONST_38  H16  CAG  NAH  CAI   180.00   0.0  0
 91K  CONST_39  H20  CBF  CBD  CAC   180.00   0.0  0
 91K  CONST_40  H18  CBH  CAB  CAC   180.00   0.0  0
 91K  CONST_41  H19  CBG  CBH  CAB   180.00   0.0  0
 91K  CONST_42  OAZ  CAP  NAQ  CAY     0.00   0.0  0
 91K  CONST_43  OAZ  CAP  NAQ  CAR   180.00   0.0  0
 91K  CONST_44  CAC  NAD  CAE  CAF   180.00   0.0  0
 91K  CONST_48  CAC  NAD  CAE  OBC     0.00   0.0  0
 91K  Var_01    NAQ  CAR  CAS  CAT   -31.72  30.0  1
 91K  Var_02    CAR  NAQ  CAY  CAT     9.91  30.0  1
 91K  Var_03    CAS  CAR  NAQ  CAY    13.67  30.0  1
 91K  Var_04    CBA  CAO  CAP  NAQ    69.46  30.0  2
 91K  Var_05    CAI  NAJ  CAK  CBA  -175.54  30.0  1
 91K  Var_06    NAH  CAI  NAJ  CAK    -1.20  30.0  2
 91K  Var_07    NAD  CAE  CAF  SBB     1.42  30.0  2
 91K  Var_08    H21  CBE  CBD  CAC    68.36  30.0  2
 91K  Var_09    CAT  CAU  CAV  OAW   -10.83  30.0  3

loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
 91K  chir_01  CAT  CAU  CAS  CAY  negativ

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
 91K  plan-1  NAJ  0.020
 91K  plan-1  CAI  0.020
 91K  plan-1  SBB  0.020
 91K  plan-1  NAH  0.020
 91K  plan-1  CAG  0.020
 91K  plan-1  CAF  0.020
 91K  plan-1  CAE  0.020
 91K  plan-1  H16  0.020
 91K  plan-2  CAP  0.020
 91K  plan-2  CAO  0.020
 91K  plan-2  CBA  0.020
 91K  plan-2  CAN  0.020
 91K  plan-2  CAM  0.020
 91K  plan-2  CAL  0.020
 91K  plan-2  CAK  0.020
 91K  plan-2  NAJ  0.020
 91K  plan-2  H11  0.020
 91K  plan-2  H12  0.020
 91K  plan-2  H13  0.020
 91K  plan-2  H14  0.020
 91K  plan-3  NAD  0.020
 91K  plan-3  CAC  0.020
 91K  plan-3  CAB  0.020
 91K  plan-3  CL1  0.020
 91K  plan-3  CBH  0.020
 91K  plan-3  CBG  0.020
 91K  plan-3  CBF  0.020
 91K  plan-3  CBD  0.020
 91K  plan-3  CBE  0.020
 91K  plan-3  H18  0.020
 91K  plan-3  H19  0.020
 91K  plan-3  H20  0.020
 91K  plan-4  CAF  0.020
 91K  plan-4  CAE  0.020
 91K  plan-4  OBC  0.020
 91K  plan-4  NAD  0.020
 91K  plan-4  CAC  0.020
 91K  plan-4  H17  0.020
 91K  plan-5  CAY  0.020
 91K  plan-5  CAR  0.020
 91K  plan-5  NAQ  0.020
 91K  plan-5  CAP  0.020
 91K  plan-5  OAZ  0.020
 91K  plan-5  CAO  0.020
 91K  plan-6  OAW  0.020
 91K  plan-6  CAV  0.020
 91K  plan-6  OAX  0.020
 91K  plan-6  CAU  0.020

