# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 22:12:54 2020
#   Inital geometry file: a 139 line input string
#   Ligand name: (3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic 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)C(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
 90T  90T  '(3~{S})-1-[3-[[5-[(2-chloranyl-6-methyl-phenyl)carbamoyl]-1,3-thiazol-2-yl]amino]phenyl]carbonylpyrrolidine-3-carboxylic acid'  ligand  53  33  .  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_90T
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
 90T  OAV  O   OC    -1  -0.606  -9.2798  -2.3398  -1.1246
 90T  CAU  C   C      0   0.430  -8.6180  -2.5272  -0.0841
 90T  OAW  O   O      0  -0.611  -8.6973  -3.5057   0.6844
 90T  CAT  C   CH1    0  -0.431  -7.6254  -1.4283   0.3146
 90T  CAX  C   CH2    0  -0.236  -7.1681  -0.5269  -0.8261
 90T  CAS  C   CH2    0  -0.463  -6.3104  -1.9218   0.9096
 90T  CAR  C   CH2    0  -0.264  -5.4048  -0.7005   0.8340
 90T  NAQ  N   NT     0  -0.459  -5.8913   0.0070  -0.3544
 90T  CAP  C   C      0   0.496  -5.3775   1.1321  -0.8584
 90T  OAY  O   O      0  -0.499  -5.8965   1.7579  -1.7773
 90T  CAO  C   CR6    0  -0.030  -4.1088   1.6371  -0.2397
 90T  CAZ  C   CR16   0  -0.375  -2.9150   0.9599  -0.4237
 90T  CAN  C   CR16   0  -0.301  -4.1271   2.8430   0.4546
 90T  CAM  C   CR16   0  -0.236  -2.9432   3.3375   0.9760
 90T  CAL  C   CR16   0  -0.313  -1.7385   2.6705   0.7999
 90T  CAK  C   CR6    0   0.382  -1.7189   1.4722   0.0865
 90T  NAJ  N   NH1    0  -0.766  -0.5698   0.7199  -0.1609
 90T  CAI  C   CR5    0   0.345   0.7134   0.9988   0.1442
 90T  SBA  S   S2     0   0.202   1.9603  -0.1172  -0.3473
 90T  NAH  N   N      0  -0.447   1.1470   2.0502   0.7789
 90T  CAG  C   CR15   0   0.076   2.4942   2.0163   0.9050
 90T  CAF  C   CR5    0  -0.409   3.1366   0.9379   0.3798
 90T  CAE  C   C      0   0.532   4.5855   0.7176   0.4151
 90T  OBB  O   O      0  -0.454   5.3498   1.6011   0.7613
 90T  NAD  N   NH1    0  -0.765   5.0165  -0.5164   0.0418
 90T  CAC  C   CR6    0   0.357   6.3844  -0.8499   0.0209
 90T  CAB  C   CR6    0  -0.072   7.2241  -0.3253  -0.9585
 90T  CL1  CL  CL     0  -0.112   6.5760   0.7250  -2.1677
 90T  CBG  C   CR16   0  -0.250   8.5716  -0.6444  -0.9974
 90T  CBF  C   CR16   0  -0.246   9.0811  -1.5149  -0.0474
 90T  CBE  C   CR16   0  -0.309   8.2529  -2.0536   0.9253
 90T  CBC  C   CR6    0   0.074   6.9022  -1.7254   0.9802
 90T  CBD  C   CH3    0  -0.731   6.0112  -2.2976   2.0416
 90T  H2   H   HCH1   0   0.249  -8.1202  -0.7975   1.0658
 90T  H3   H   HCH2   0   0.230  -7.0250  -1.0924  -1.7507
 90T  H4   H   HCH2   0   0.241  -7.8687   0.2801  -1.0372
 90T  H5   H   HCH2   0   0.245  -6.4077  -2.2914   1.9286
 90T  H6   H   HCH2   0   0.232  -5.8998  -2.7309   0.3001
 90T  H7   H   HCH2   0   0.240  -5.5108  -0.0705   1.7218
 90T  H8   H   HCH2   0   0.255  -4.3540  -0.9707   0.7430
 90T  H9   H   HCR6   0   0.281  -2.9017   0.0287  -0.9801
 90T  H10  H   HCR6   0   0.260  -5.0550   3.3822   0.5933
 90T  H11  H   HCR6   0   0.263  -2.9481   4.2668   1.5307
 90T  H12  H   HCR6   0   0.294  -0.8303   3.0822   1.2086
 90T  H13  H   HNH1   0   0.429  -0.7300  -0.1387  -0.6657
 90T  H14  H   HCR5   0   0.288   2.9986   2.8258   1.4134
 90T  H15  H   HNH1   0   0.408   4.3573  -1.2753  -0.0491
 90T  H16  H   HCR6   0   0.281   9.2095  -0.2231  -1.7620
 90T  H17  H   HCR6   0   0.269  10.1308  -1.7751  -0.0712
 90T  H18  H   HCR6   0   0.260   8.6635  -2.7306   1.6637
 90T  H19  H   HCH3   0   0.253   5.2385  -2.9405   1.6155
 90T  H20  H   HCH3   0   0.258   6.5850  -2.8960   2.7464
 90T  H21  H   HCH3   0   0.255   5.5011  -1.5145   2.6039

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
 90T  OAW  CAU  deloc     1.247  0.020  1.247
 90T  CAU  OAV  deloc     1.247  0.020  1.247
 90T  CAU  CAT  single    1.534  0.020  1.534
 90T  CAR  CAS  single    1.522  0.020  1.522
 90T  CAR  NAQ  single    1.466  0.020  1.466
 90T  CAS  CAT  single    1.525  0.020  1.525
 90T  CAT  CAX  single    1.524  0.020  1.524
 90T  NAQ  CAX  single    1.462  0.020  1.462
 90T  NAQ  CAP  single    1.336  0.020  1.336
 90T  OAY  CAP  double    1.227  0.020  1.227
 90T  CAP  CAO  single    1.499  0.020  1.499
 90T  CAZ  CAO  aromatic  1.385  0.020  1.385
 90T  CAZ  CAK  aromatic  1.398  0.020  1.398
 90T  CAO  CAN  aromatic  1.392  0.020  1.392
 90T  NAJ  CAK  single    1.396  0.020  1.396
 90T  NAJ  CAI  single    1.348  0.020  1.348
 90T  NAH  CAI  aromatic  1.302  0.020  1.302
 90T  NAH  CAG  aromatic  1.353  0.020  1.353
 90T  CAK  CAL  aromatic  1.395  0.020  1.395
 90T  CAI  SBA  aromatic  1.744  0.020  1.744
 90T  CAG  CAF  aromatic  1.361  0.020  1.361
 90T  CAN  CAM  aromatic  1.385  0.020  1.385
 90T  CAL  CAM  aromatic  1.388  0.020  1.388
 90T  CAF  SBA  aromatic  1.739  0.020  1.739
 90T  CAF  CAE  single    1.466  0.020  1.466
 90T  CBD  CBC  single    1.499  0.020  1.499
 90T  NAD  CAE  single    1.359  0.020  1.359
 90T  NAD  CAC  single    1.408  0.020  1.408
 90T  CAE  OBB  double    1.218  0.020  1.218
 90T  CBC  CAC  aromatic  1.398  0.020  1.398
 90T  CBC  CBE  aromatic  1.391  0.020  1.391
 90T  CAC  CAB  aromatic  1.393  0.020  1.393
 90T  CBE  CBF  aromatic  1.386  0.020  1.386
 90T  CAB  CL1  single    1.728  0.020  1.728
 90T  CAB  CBG  aromatic  1.385  0.020  1.385
 90T  CBF  CBG  aromatic  1.386  0.020  1.386
 90T  CAT  H2   single    0.970  0.020  1.090
 90T  CAX  H3   single    0.970  0.020  1.090
 90T  CAX  H4   single    0.970  0.020  1.090
 90T  CAS  H5   single    0.970  0.020  1.090
 90T  CAS  H6   single    0.970  0.020  1.090
 90T  CAR  H7   single    0.970  0.020  1.090
 90T  CAR  H8   single    0.970  0.020  1.090
 90T  CAZ  H9   single    0.930  0.020  1.080
 90T  CAN  H10  single    0.930  0.020  1.080
 90T  CAM  H11  single    0.930  0.020  1.080
 90T  CAL  H12  single    0.930  0.020  1.080
 90T  NAJ  H13  single    0.860  0.020  1.020
 90T  CAG  H14  single    0.930  0.020  1.080
 90T  NAD  H15  single    0.860  0.020  1.020
 90T  CBG  H16  single    0.930  0.020  1.080
 90T  CBF  H17  single    0.930  0.020  1.080
 90T  CBE  H18  single    0.930  0.020  1.080
 90T  CBD  H19  single    0.970  0.020  1.090
 90T  CBD  H20  single    0.970  0.020  1.090
 90T  CBD  H21  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
 90T  CAT  CAU  OAW  116.32  3.000
 90T  CAT  CAU  OAV  116.91  3.000
 90T  OAW  CAU  OAV  126.76  3.000
 90T  H2   CAT  CAS  107.89  3.000
 90T  H2   CAT  CAX  107.90  3.000
 90T  CAS  CAT  CAX  102.98  3.000
 90T  H2   CAT  CAU  107.32  3.000
 90T  CAX  CAT  CAU  115.06  3.000
 90T  CAS  CAT  CAU  115.32  3.000
 90T  H4   CAX  H3   107.67  3.000
 90T  H4   CAX  NAQ  110.71  3.000
 90T  H3   CAX  NAQ  110.33  3.000
 90T  H4   CAX  CAT  112.96  3.000
 90T  H3   CAX  CAT  111.49  3.000
 90T  NAQ  CAX  CAT  103.68  3.000
 90T  H6   CAS  H5   107.72  3.000
 90T  H6   CAS  CAR  110.04  3.000
 90T  H5   CAS  CAR  111.85  3.000
 90T  H6   CAS  CAT  110.23  3.000
 90T  H5   CAS  CAT  113.45  3.000
 90T  CAR  CAS  CAT  103.53  3.000
 90T  H8   CAR  H7   107.71  3.000
 90T  H8   CAR  NAQ  111.86  3.000
 90T  H7   CAR  NAQ  110.35  3.000
 90T  H8   CAR  CAS  112.29  3.000
 90T  H7   CAR  CAS  111.35  3.000
 90T  NAQ  CAR  CAS  103.30  3.000
 90T  CAP  NAQ  CAR  125.79  3.000
 90T  CAP  NAQ  CAX  121.45  3.000
 90T  CAR  NAQ  CAX  112.03  3.000
 90T  CAO  CAP  OAY  119.69  3.000
 90T  CAO  CAP  NAQ  116.97  3.000
 90T  OAY  CAP  NAQ  123.34  3.000
 90T  CAN  CAO  CAZ  120.09  3.000
 90T  CAN  CAO  CAP  119.12  3.000
 90T  CAZ  CAO  CAP  120.67  3.000
 90T  H9   CAZ  CAK  119.43  3.000
 90T  H9   CAZ  CAO  119.90  3.000
 90T  CAK  CAZ  CAO  120.67  3.000
 90T  H10  CAN  CAM  120.45  3.000
 90T  H10  CAN  CAO  120.47  3.000
 90T  CAM  CAN  CAO  119.08  3.000
 90T  H11  CAM  CAL  118.78  3.000
 90T  H11  CAM  CAN  119.72  3.000
 90T  CAL  CAM  CAN  121.50  3.000
 90T  H12  CAL  CAK  120.69  3.000
 90T  H12  CAL  CAM  119.98  3.000
 90T  CAK  CAL  CAM  119.33  3.000
 90T  NAJ  CAK  CAL  124.43  3.000
 90T  CAL  CAK  CAZ  119.32  3.000
 90T  NAJ  CAK  CAZ  116.25  3.000
 90T  H13  NAJ  CAI  116.14  3.000
 90T  H13  NAJ  CAK  114.63  3.000
 90T  CAI  NAJ  CAK  129.20  3.000
 90T  NAH  CAI  SBA  114.57  3.000
 90T  SBA  CAI  NAJ  118.97  3.000
 90T  NAH  CAI  NAJ  126.46  3.000
 90T  CAF  SBA  CAI   88.72  3.000
 90T  CAG  NAH  CAI  110.89  3.000
 90T  H14  CAG  CAF  123.70  3.000
 90T  H14  CAG  NAH  119.31  3.000
 90T  CAF  CAG  NAH  116.99  3.000
 90T  CAE  CAF  CAG  125.20  3.000
 90T  CAE  CAF  SBA  125.97  3.000
 90T  CAG  CAF  SBA  108.83  3.000
 90T  NAD  CAE  OBB  122.50  3.000
 90T  OBB  CAE  CAF  121.19  3.000
 90T  NAD  CAE  CAF  116.31  3.000
 90T  H15  NAD  CAC  117.07  3.000
 90T  H15  NAD  CAE  120.01  3.000
 90T  CAC  NAD  CAE  121.81  3.000
 90T  CBC  CAC  CAB  119.68  3.000
 90T  CAB  CAC  NAD  120.46  3.000
 90T  CBC  CAC  NAD  119.86  3.000
 90T  CBG  CAB  CL1  119.03  3.000
 90T  CBG  CAB  CAC  121.30  3.000
 90T  CL1  CAB  CAC  119.67  3.000
 90T  H16  CBG  CBF  120.85  3.000
 90T  H16  CBG  CAB  120.27  3.000
 90T  CBF  CBG  CAB  118.89  3.000
 90T  H17  CBF  CBE  120.11  3.000
 90T  H17  CBF  CBG  119.53  3.000
 90T  CBE  CBF  CBG  120.36  3.000
 90T  H18  CBE  CBC  119.27  3.000
 90T  H18  CBE  CBF  119.66  3.000
 90T  CBC  CBE  CBF  121.06  3.000
 90T  CBD  CBC  CBE  120.99  3.000
 90T  CBE  CBC  CAC  118.70  3.000
 90T  CBD  CBC  CAC  120.31  3.000
 90T  H21  CBD  H20  107.91  3.000
 90T  H21  CBD  H19  107.04  3.000
 90T  H20  CBD  H19  107.58  3.000
 90T  H21  CBD  CBC  111.65  3.000
 90T  H20  CBD  CBC  110.80  3.000
 90T  H19  CBD  CBC  111.65  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
 90T  CONST_01  CAL  CAK  CAZ  CAO    0.00   0.0  0
 90T  CONST_02  CAL  CAM  CAN  CAO    0.00   0.0  0
 90T  CONST_03  CAM  CAN  CAO  CAZ    0.00   0.0  0
 90T  CONST_04  CAM  CAL  CAK  CAZ    0.00   0.0  0
 90T  CONST_05  CAK  CAZ  CAO  CAN    0.00   0.0  0
 90T  CONST_06  CAK  CAL  CAM  CAN    0.00   0.0  0
 90T  CONST_07  CAF  CAG  NAH  CAI    0.00   0.0  0
 90T  CONST_08  CAG  CAF  SBA  CAI    0.00   0.0  0
 90T  CONST_09  CAG  NAH  CAI  SBA    0.00   0.0  0
 90T  CONST_10  NAH  CAG  CAF  SBA    0.00   0.0  0
 90T  CONST_11  CAF  SBA  CAI  NAH    0.00   0.0  0
 90T  CONST_12  CBF  CBE  CBC  CAC    0.00   0.0  0
 90T  CONST_13  CBF  CBG  CAB  CAC    0.00   0.0  0
 90T  CONST_14  CBE  CBC  CAC  CAB    0.00   0.0  0
 90T  CONST_15  CBE  CBF  CBG  CAB    0.00   0.0  0
 90T  CONST_16  CBC  CAC  CAB  CBG    0.00   0.0  0
 90T  CONST_17  CBC  CBE  CBF  CBG    0.00   0.0  0
 90T  CONST_18  CAK  CAZ  CAO  CAP  180.00   0.0  0
 90T  CONST_19  CAM  CAN  CAO  CAP  180.00   0.0  0
 90T  CONST_20  NAJ  CAK  CAZ  CAO  180.00   0.0  0
 90T  CONST_21  NAJ  CAK  CAL  CAM  180.00   0.0  0
 90T  CONST_22  CAG  NAH  CAI  NAJ  180.00   0.0  0
 90T  CONST_23  CAF  SBA  CAI  NAJ  180.00   0.0  0
 90T  CONST_24  CAE  CAF  SBA  CAI  180.00   0.0  0
 90T  CONST_25  CAE  CAF  CAG  NAH  180.00   0.0  0
 90T  CONST_26  CBE  CBC  CAC  NAD  180.00   0.0  0
 90T  CONST_27  CBG  CAB  CAC  NAD  180.00   0.0  0
 90T  CONST_28  CBD  CBC  CAC  CAB  180.00   0.0  0
 90T  CONST_29  CBC  CAC  CAB  CL1  180.00   0.0  0
 90T  CONST_30  CBF  CBG  CAB  CL1  180.00   0.0  0
 90T  CONST_31  CBD  CBC  CBE  CBF  180.00   0.0  0
 90T  CONST_32  CAO  CAP  NAQ  CAX  180.00   0.0  0
 90T  CONST_33  CAO  CAP  NAQ  CAR    0.00   0.0  0
 90T  CONST_34  H11  CAM  CAN  CAO  180.00   0.0  0
 90T  CONST_35  H10  CAN  CAO  CAZ  180.00   0.0  0
 90T  CONST_36  H12  CAL  CAK  CAZ  180.00   0.0  0
 90T  CONST_37  H9   CAZ  CAO  CAN  180.00   0.0  0
 90T  CONST_38  H14  CAG  NAH  CAI  180.00   0.0  0
 90T  CONST_39  H18  CBE  CBC  CAC  180.00   0.0  0
 90T  CONST_40  H16  CBG  CAB  CAC  180.00   0.0  0
 90T  CONST_41  H17  CBF  CBG  CAB  180.00   0.0  0
 90T  CONST_42  OAY  CAP  NAQ  CAX    0.00   0.0  0
 90T  CONST_43  OAY  CAP  NAQ  CAR  180.00   0.0  0
 90T  CONST_44  CAC  NAD  CAE  CAF  180.00   0.0  0
 90T  CONST_48  CAC  NAD  CAE  OBB    0.00   0.0  0
 90T  Var_01    NAQ  CAR  CAS  CAT  -30.86  30.0  1
 90T  Var_02    CAR  NAQ  CAX  CAT   11.94  30.0  1
 90T  Var_03    CAS  CAR  NAQ  CAX   11.91  30.0  1
 90T  Var_04    CAZ  CAO  CAP  NAQ   70.06  30.0  2
 90T  Var_05    CAI  NAJ  CAK  CAZ  176.18  30.0  1
 90T  Var_06    NAH  CAI  NAJ  CAK    1.64  30.0  2
 90T  Var_07    NAD  CAE  CAF  SBA  -11.38  30.0  2
 90T  Var_08    H19  CBD  CBC  CAC   64.35  30.0  2

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
 90T  chir_01  CAT  CAU  CAS  CAX  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
 90T  plan-1  NAJ  0.020
 90T  plan-1  CAI  0.020
 90T  plan-1  SBA  0.020
 90T  plan-1  NAH  0.020
 90T  plan-1  CAG  0.020
 90T  plan-1  CAF  0.020
 90T  plan-1  CAE  0.020
 90T  plan-1  H14  0.020
 90T  plan-2  CAP  0.020
 90T  plan-2  CAO  0.020
 90T  plan-2  CAZ  0.020
 90T  plan-2  CAN  0.020
 90T  plan-2  CAM  0.020
 90T  plan-2  CAL  0.020
 90T  plan-2  CAK  0.020
 90T  plan-2  NAJ  0.020
 90T  plan-2  H9   0.020
 90T  plan-2  H10  0.020
 90T  plan-2  H11  0.020
 90T  plan-2  H12  0.020
 90T  plan-3  NAD  0.020
 90T  plan-3  CAC  0.020
 90T  plan-3  CAB  0.020
 90T  plan-3  CL1  0.020
 90T  plan-3  CBG  0.020
 90T  plan-3  CBF  0.020
 90T  plan-3  CBE  0.020
 90T  plan-3  CBC  0.020
 90T  plan-3  CBD  0.020
 90T  plan-3  H16  0.020
 90T  plan-3  H17  0.020
 90T  plan-3  H18  0.020
 90T  plan-4  CAF  0.020
 90T  plan-4  CAE  0.020
 90T  plan-4  OBB  0.020
 90T  plan-4  NAD  0.020
 90T  plan-4  CAC  0.020
 90T  plan-4  H15  0.020
 90T  plan-5  CAX  0.020
 90T  plan-5  CAR  0.020
 90T  plan-5  NAQ  0.020
 90T  plan-5  CAP  0.020
 90T  plan-5  OAY  0.020
 90T  plan-5  CAO  0.020
 90T  plan-6  OAV  0.020
 90T  plan-6  CAU  0.020
 90T  plan-6  OAW  0.020
 90T  plan-6  CAT  0.020

