# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 10 16:18:25 2020
#   Inital geometry file: a 134 line input string
#   Ligand name: ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: Cc1cccc(Cl)c1NC(=O)c2sc(Nc3cccc(c3)C(=O)N[C@H]4CCNC4)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
 92Q  92Q  ~{N}-(2-chloranyl-6-methyl-phenyl)-2-[[3-[[(3~{S})-pyrrolidin-3-yl]carbamoyl]phenyl]amino]-1,3-thiazole-5-carboxamide  ligand  53  31  .  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_92Q
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
 92Q  CAV  C   CH2   0  -0.522   7.8801  -2.2170  -0.8501
 92Q  CAU  C   CH2   0  -0.304   9.1109  -1.5327  -0.1998
 92Q  NAT  N   NH1   0  -0.585   8.7324  -1.1557   1.1649
 92Q  CAS  C   CH2   0  -0.322   7.5771  -1.9788   1.4871
 92Q  CAR  C   CH1   0  -0.097   6.7657  -2.0703   0.1876
 92Q  NAQ  N   NH1   0  -0.651   6.0238  -0.8443  -0.0572
 92Q  CAP  C   C     0   0.529   4.8724  -0.5526   0.5680
 92Q  OAW  O   O     0  -0.489   4.3501  -1.2977   1.3863
 92Q  CAO  C   CR6   0  -0.008   4.2451   0.7532   0.1895
 92Q  CAX  C   CR16  0  -0.344   2.8545   0.8230   0.2000
 92Q  CAN  C   CR16  0  -0.315   5.0102   1.8676  -0.1338
 92Q  CAM  C   CR16  0  -0.232   4.3708   3.0567  -0.4585
 92Q  CAL  C   CR16  0  -0.345   2.9917   3.1295  -0.4787
 92Q  CAK  C   CR6   0   0.386   2.2188   2.0095  -0.1552
 92Q  NAJ  N   NH1   0  -0.767   0.8346   2.1689  -0.2230
 92Q  CAI  C   CR5   0   0.347  -0.1378   1.2606  -0.0027
 92Q  SAY  S   S2    0   0.202  -1.7924   1.6957  -0.3353
 92Q  NAH  N   N     0  -0.449   0.0242   0.0459   0.4383
 92Q  CAG  C   CR15  0   0.079  -1.1644  -0.5943   0.5377
 92Q  CAF  C   CR5   0  -0.411  -2.2750   0.1069   0.1817
 92Q  CAE  C   C     0   0.537  -3.6459  -0.4124   0.2191
 92Q  OAZ  O   O     0  -0.457  -3.8682  -1.5768   0.5031
 92Q  NAD  N   NH1   0  -0.767  -4.6377   0.4642  -0.0826
 92Q  CAC  C   CR6   0   0.354  -5.9917   0.0756  -0.1040
 92Q  CAB  C   CR6   0  -0.070  -6.4801  -0.7287  -1.1312
 92Q  CL   CL  CL    0  -0.112  -5.4179  -1.2370  -2.3958
 92Q  CBE  C   CR16  0  -0.250  -7.8098  -1.1145  -1.1733
 92Q  CBD  C   CR16  0  -0.245  -8.6652  -0.6759  -0.1751
 92Q  CBC  C   CR16  0  -0.310  -8.1941   0.1353   0.8457
 92Q  CBA  C   CR6   0   0.074  -6.8570   0.5158   0.9014
 92Q  CBB  C   CH3   0  -0.726  -6.3485   1.3871   2.0103
 92Q  H1   H   HCH2  0   0.252   7.6104  -1.7859  -1.8158
 92Q  H2   H   HCH2  0   0.260   8.0725  -3.2759  -1.0225
 92Q  H3   H   HCH2  0   0.226   9.9517  -2.2293  -0.1767
 92Q  H4   H   HCH2  0   0.238   9.4412  -0.6536  -0.7530
 92Q  H5   H   HNH1  0   0.344   8.4372  -0.1876   1.1646
 92Q  H7   H   HCH2  0   0.232   7.9033  -2.9849   1.7691
 92Q  H8   H   HCH2  0   0.250   7.0174  -1.5646   2.3252
 92Q  H9   H   HCH1  0   0.257   6.0795  -2.9189   0.1816
 92Q  H10  H   HNH1  0   0.404   6.3152  -0.2628  -0.8261
 92Q  H11  H   HCR6  0   0.294   2.2782  -0.0475   0.4696
 92Q  H12  H   HCR6  0   0.260   6.0917   1.8324  -0.1086
 92Q  H13  H   HCR6  0   0.269   4.9527   3.9359  -0.7002
 92Q  H14  H   HCR6  0   0.281   2.5070   4.0598  -0.7500
 92Q  H15  H   HNH1  0   0.429   0.5306   3.0803  -0.5311
 92Q  H16  H   HCR5  0   0.288  -1.1875  -1.6146   0.8940
 92Q  H17  H   HNH1  0   0.410  -4.4404   1.4486  -0.1860
 92Q  H18  H   HCR6  0   0.281  -8.1711  -1.7404  -1.9775
 92Q  H19  H   HCR6  0   0.269  -9.7063  -0.9687  -0.1989
 92Q  H20  H   HCR6  0   0.260  -8.8721   0.4721   1.6196
 92Q  H21  H   HCH3  0   0.254  -6.0496   2.3707   1.6431
 92Q  H22  H   HCH3  0   0.256  -7.1188   1.5398   2.7639
 92Q  H23  H   HCH3  0   0.253  -5.4784   0.9498   2.5013

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
 92Q  CL   CAB  single    1.728  0.020  1.728
 92Q  CBE  CAB  aromatic  1.385  0.020  1.385
 92Q  CBE  CBD  aromatic  1.386  0.020  1.386
 92Q  CAB  CAC  aromatic  1.393  0.020  1.393
 92Q  CBD  CBC  aromatic  1.386  0.020  1.386
 92Q  CAC  NAD  single    1.409  0.020  1.409
 92Q  CAC  CBA  aromatic  1.398  0.020  1.398
 92Q  CBC  CBA  aromatic  1.391  0.020  1.391
 92Q  OAZ  CAE  double    1.219  0.020  1.219
 92Q  NAD  CAE  single    1.358  0.020  1.358
 92Q  CBA  CBB  single    1.499  0.020  1.499
 92Q  CAE  CAF  single    1.466  0.020  1.466
 92Q  CAF  SAY  aromatic  1.739  0.020  1.739
 92Q  CAF  CAG  aromatic  1.361  0.020  1.361
 92Q  SAY  CAI  aromatic  1.743  0.020  1.743
 92Q  CAS  NAT  single    1.455  0.020  1.455
 92Q  CAS  CAR  single    1.535  0.020  1.535
 92Q  CAG  NAH  aromatic  1.354  0.020  1.354
 92Q  NAT  CAU  single    1.466  0.020  1.466
 92Q  CAU  CAV  single    1.551  0.020  1.551
 92Q  CAV  CAR  single    1.530  0.020  1.530
 92Q  CAI  NAH  aromatic  1.302  0.020  1.302
 92Q  CAI  NAJ  single    1.349  0.020  1.349
 92Q  NAQ  CAR  single    1.454  0.020  1.454
 92Q  NAQ  CAP  single    1.342  0.020  1.342
 92Q  CAL  CAM  aromatic  1.381  0.020  1.381
 92Q  CAL  CAK  aromatic  1.399  0.020  1.399
 92Q  CAM  CAN  aromatic  1.389  0.020  1.389
 92Q  NAJ  CAK  single    1.395  0.020  1.395
 92Q  CAK  CAX  aromatic  1.392  0.020  1.392
 92Q  CAN  CAO  aromatic  1.390  0.020  1.390
 92Q  CAX  CAO  aromatic  1.392  0.020  1.392
 92Q  CAO  CAP  single    1.497  0.020  1.497
 92Q  CAP  OAW  double    1.224  0.020  1.224
 92Q  CAV  H1   single    0.970  0.020  1.090
 92Q  CAV  H2   single    0.970  0.020  1.090
 92Q  CAU  H3   single    0.970  0.020  1.090
 92Q  CAU  H4   single    0.970  0.020  1.090
 92Q  NAT  H5   single    0.890  0.020  1.040
 92Q  CAS  H7   single    0.970  0.020  1.090
 92Q  CAS  H8   single    0.970  0.020  1.090
 92Q  CAR  H9   single    0.970  0.020  1.090
 92Q  NAQ  H10  single    0.860  0.020  1.020
 92Q  CAX  H11  single    0.930  0.020  1.080
 92Q  CAN  H12  single    0.930  0.020  1.080
 92Q  CAM  H13  single    0.930  0.020  1.080
 92Q  CAL  H14  single    0.930  0.020  1.080
 92Q  NAJ  H15  single    0.860  0.020  1.020
 92Q  CAG  H16  single    0.930  0.020  1.080
 92Q  NAD  H17  single    0.860  0.020  1.020
 92Q  CBE  H18  single    0.930  0.020  1.080
 92Q  CBD  H19  single    0.930  0.020  1.080
 92Q  CBC  H20  single    0.930  0.020  1.080
 92Q  CBB  H21  single    0.970  0.020  1.090
 92Q  CBB  H22  single    0.970  0.020  1.090
 92Q  CBB  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
 92Q  H2   CAV  H1   106.71  3.000
 92Q  H2   CAV  CAR  109.21  3.000
 92Q  H1   CAV  CAR  112.48  3.000
 92Q  H2   CAV  CAU  110.78  3.000
 92Q  H1   CAV  CAU  113.13  3.000
 92Q  CAR  CAV  CAU  104.55  3.000
 92Q  H4   CAU  H3   106.97  3.000
 92Q  H4   CAU  NAT  110.08  3.000
 92Q  H3   CAU  NAT  110.07  3.000
 92Q  H4   CAU  CAV  112.55  3.000
 92Q  H3   CAU  CAV  109.78  3.000
 92Q  NAT  CAU  CAV  107.39  3.000
 92Q  H5   NAT  CAS  108.04  3.000
 92Q  H5   NAT  CAU  108.73  3.000
 92Q  CAS  NAT  CAU  105.41  3.000
 92Q  H8   CAS  H7   107.71  3.000
 92Q  H8   CAS  CAR  113.73  3.000
 92Q  H7   CAS  CAR  108.72  3.000
 92Q  H8   CAS  NAT  111.30  3.000
 92Q  H7   CAS  NAT  109.91  3.000
 92Q  CAR  CAS  NAT  105.43  3.000
 92Q  H9   CAR  NAQ  109.50  3.000
 92Q  H9   CAR  CAS  112.55  3.000
 92Q  NAQ  CAR  CAS  111.23  3.000
 92Q  H9   CAR  CAV  112.32  3.000
 92Q  NAQ  CAR  CAV  109.78  3.000
 92Q  CAS  CAR  CAV  101.25  3.000
 92Q  H10  NAQ  CAP  118.58  3.000
 92Q  H10  NAQ  CAR  117.89  3.000
 92Q  CAP  NAQ  CAR  122.86  3.000
 92Q  CAO  CAP  OAW  121.42  3.000
 92Q  OAW  CAP  NAQ  123.04  3.000
 92Q  CAO  CAP  NAQ  115.54  3.000
 92Q  CAN  CAO  CAX  120.75  3.000
 92Q  CAX  CAO  CAP  117.40  3.000
 92Q  CAN  CAO  CAP  121.83  3.000
 92Q  H11  CAX  CAK  120.51  3.000
 92Q  H11  CAX  CAO  119.69  3.000
 92Q  CAK  CAX  CAO  119.80  3.000
 92Q  H12  CAN  CAM  119.57  3.000
 92Q  H12  CAN  CAO  121.23  3.000
 92Q  CAM  CAN  CAO  119.18  3.000
 92Q  H13  CAM  CAL  119.41  3.000
 92Q  H13  CAM  CAN  120.04  3.000
 92Q  CAL  CAM  CAN  120.56  3.000
 92Q  H14  CAL  CAK  119.88  3.000
 92Q  H14  CAL  CAM  119.71  3.000
 92Q  CAK  CAL  CAM  120.40  3.000
 92Q  NAJ  CAK  CAL  116.46  3.000
 92Q  NAJ  CAK  CAX  124.26  3.000
 92Q  CAL  CAK  CAX  119.28  3.000
 92Q  H15  NAJ  CAI  116.17  3.000
 92Q  H15  NAJ  CAK  114.64  3.000
 92Q  CAI  NAJ  CAK  129.09  3.000
 92Q  NAH  CAI  SAY  114.56  3.000
 92Q  NAH  CAI  NAJ  126.42  3.000
 92Q  SAY  CAI  NAJ  119.02  3.000
 92Q  CAF  SAY  CAI   88.77  3.000
 92Q  CAG  NAH  CAI  110.90  3.000
 92Q  H16  CAG  CAF  123.72  3.000
 92Q  H16  CAG  NAH  119.30  3.000
 92Q  CAF  CAG  NAH  116.98  3.000
 92Q  CAE  CAF  CAG  125.02  3.000
 92Q  CAG  CAF  SAY  108.79  3.000
 92Q  CAE  CAF  SAY  126.20  3.000
 92Q  NAD  CAE  OAZ  122.37  3.000
 92Q  NAD  CAE  CAF  116.65  3.000
 92Q  OAZ  CAE  CAF  120.98  3.000
 92Q  H17  NAD  CAC  117.09  3.000
 92Q  H17  NAD  CAE  120.65  3.000
 92Q  CAC  NAD  CAE  121.82  3.000
 92Q  CBA  CAC  CAB  119.69  3.000
 92Q  CBA  CAC  NAD  119.81  3.000
 92Q  CAB  CAC  NAD  120.49  3.000
 92Q  CBE  CAB  CL   119.07  3.000
 92Q  CBE  CAB  CAC  121.32  3.000
 92Q  CL   CAB  CAC  119.61  3.000
 92Q  H18  CBE  CBD  120.84  3.000
 92Q  H18  CBE  CAB  120.31  3.000
 92Q  CBD  CBE  CAB  118.85  3.000
 92Q  H19  CBD  CBC  120.10  3.000
 92Q  H19  CBD  CBE  119.52  3.000
 92Q  CBC  CBD  CBE  120.38  3.000
 92Q  H20  CBC  CBA  119.22  3.000
 92Q  H20  CBC  CBD  119.71  3.000
 92Q  CBA  CBC  CBD  121.07  3.000
 92Q  CBB  CBA  CBC  120.96  3.000
 92Q  CBB  CBA  CAC  120.35  3.000
 92Q  CBC  CBA  CAC  118.69  3.000
 92Q  H23  CBB  H22  108.01  3.000
 92Q  H23  CBB  H21  107.11  3.000
 92Q  H22  CBB  H21  107.47  3.000
 92Q  H23  CBB  CBA  111.75  3.000
 92Q  H22  CBB  CBA  110.72  3.000
 92Q  H21  CBB  CBA  111.58  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
 92Q  CONST_01  CAL  CAM  CAN  CAO     0.00   0.0  0
 92Q  CONST_02  CAL  CAK  CAX  CAO     0.00   0.0  0
 92Q  CONST_03  CAM  CAL  CAK  CAX     0.00   0.0  0
 92Q  CONST_04  CAM  CAN  CAO  CAX     0.00   0.0  0
 92Q  CONST_05  CAK  CAL  CAM  CAN     0.00   0.0  0
 92Q  CONST_06  CAK  CAX  CAO  CAN     0.00   0.0  0
 92Q  CONST_07  CAG  CAF  SAY  CAI     0.00   0.0  0
 92Q  CONST_08  CAF  CAG  NAH  CAI     0.00   0.0  0
 92Q  CONST_09  NAH  CAG  CAF  SAY     0.00   0.0  0
 92Q  CONST_10  CAG  NAH  CAI  SAY     0.00   0.0  0
 92Q  CONST_11  CAF  SAY  CAI  NAH     0.00   0.0  0
 92Q  CONST_12  CBD  CBE  CAB  CAC     0.00   0.0  0
 92Q  CONST_13  CBD  CBC  CBA  CAC     0.00   0.0  0
 92Q  CONST_14  CBC  CBD  CBE  CAB     0.00   0.0  0
 92Q  CONST_15  CBC  CBA  CAC  CAB     0.00   0.0  0
 92Q  CONST_16  CBA  CAC  CAB  CBE     0.00   0.0  0
 92Q  CONST_17  CBA  CBC  CBD  CBE     0.00   0.0  0
 92Q  CONST_18  CAM  CAN  CAO  CAP   180.00   0.0  0
 92Q  CONST_19  CAK  CAX  CAO  CAP   180.00   0.0  0
 92Q  CONST_20  NAJ  CAK  CAX  CAO   180.00   0.0  0
 92Q  CONST_21  NAJ  CAK  CAL  CAM   180.00   0.0  0
 92Q  CONST_22  CAF  SAY  CAI  NAJ   180.00   0.0  0
 92Q  CONST_23  CAG  NAH  CAI  NAJ   180.00   0.0  0
 92Q  CONST_24  CAE  CAF  SAY  CAI   180.00   0.0  0
 92Q  CONST_25  CAE  CAF  CAG  NAH   180.00   0.0  0
 92Q  CONST_26  CBE  CAB  CAC  NAD   180.00   0.0  0
 92Q  CONST_27  CBC  CBA  CAC  NAD   180.00   0.0  0
 92Q  CONST_28  CBB  CBA  CAC  CAB   180.00   0.0  0
 92Q  CONST_29  CBD  CBE  CAB  CL    180.00   0.0  0
 92Q  CONST_30  CBA  CAC  CAB  CL    180.00   0.0  0
 92Q  CONST_31  CBB  CBA  CBC  CBD   180.00   0.0  0
 92Q  CONST_32  H13  CAM  CAN  CAO   180.00   0.0  0
 92Q  CONST_33  H14  CAL  CAK  CAX   180.00   0.0  0
 92Q  CONST_34  H12  CAN  CAO  CAX   180.00   0.0  0
 92Q  CONST_35  H11  CAX  CAO  CAN   180.00   0.0  0
 92Q  CONST_36  H16  CAG  NAH  CAI   180.00   0.0  0
 92Q  CONST_37  H18  CBE  CAB  CAC   180.00   0.0  0
 92Q  CONST_38  H20  CBC  CBA  CAC   180.00   0.0  0
 92Q  CONST_39  H19  CBD  CBE  CAB   180.00   0.0  0
 92Q  CONST_40  CAO  CAP  NAQ  CAR   180.00   0.0  0
 92Q  CONST_41  CAC  NAD  CAE  CAF   180.00   0.0  0
 92Q  CONST_45  OAW  CAP  NAQ  CAR     0.00   0.0  0
 92Q  CONST_46  CAC  NAD  CAE  OAZ     0.00   0.0  0
 92Q  CONST_47  H10  NAQ  CAP  CAO     0.00   0.0  0
 92Q  Var_01    CAS  NAT  CAU  CAV    19.64  30.0  1
 92Q  Var_02    CAR  CAS  NAT  CAU   -37.42  30.0  1
 92Q  Var_03    CAR  CAV  CAU  NAT     5.35  30.0  1
 92Q  Var_04    CAI  NAJ  CAK  CAX    -1.52  30.0  2
 92Q  Var_05    SAY  CAI  NAJ  CAK  -173.18  30.0  1
 92Q  Var_06    CAN  CAO  CAP  NAQ   -34.25  30.0  1
 92Q  Var_07    OAZ  CAE  CAF  SAY   174.39  30.0  2
 92Q  Var_08    H21  CBB  CBA  CAC    67.00  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
 92Q  chir_01  CAR  CAS  CAV  NAQ  positiv

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
 92Q  plan-1  NAJ  0.020
 92Q  plan-1  CAI  0.020
 92Q  plan-1  SAY  0.020
 92Q  plan-1  NAH  0.020
 92Q  plan-1  CAG  0.020
 92Q  plan-1  CAF  0.020
 92Q  plan-1  CAE  0.020
 92Q  plan-1  H16  0.020
 92Q  plan-2  CAP  0.020
 92Q  plan-2  CAO  0.020
 92Q  plan-2  CAX  0.020
 92Q  plan-2  CAN  0.020
 92Q  plan-2  CAM  0.020
 92Q  plan-2  CAL  0.020
 92Q  plan-2  CAK  0.020
 92Q  plan-2  NAJ  0.020
 92Q  plan-2  H11  0.020
 92Q  plan-2  H12  0.020
 92Q  plan-2  H13  0.020
 92Q  plan-2  H14  0.020
 92Q  plan-3  NAD  0.020
 92Q  plan-3  CAC  0.020
 92Q  plan-3  CAB  0.020
 92Q  plan-3  CL   0.020
 92Q  plan-3  CBE  0.020
 92Q  plan-3  CBD  0.020
 92Q  plan-3  CBC  0.020
 92Q  plan-3  CBA  0.020
 92Q  plan-3  CBB  0.020
 92Q  plan-3  H18  0.020
 92Q  plan-3  H19  0.020
 92Q  plan-3  H20  0.020
 92Q  plan-4  CAF  0.020
 92Q  plan-4  CAE  0.020
 92Q  plan-4  OAZ  0.020
 92Q  plan-4  NAD  0.020
 92Q  plan-4  CAC  0.020
 92Q  plan-4  H17  0.020
 92Q  plan-5  CAR  0.020
 92Q  plan-5  NAQ  0.020
 92Q  plan-5  CAP  0.020
 92Q  plan-5  OAW  0.020
 92Q  plan-5  CAO  0.020
 92Q  plan-5  H10  0.020

