# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 18 19:14:44 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: 2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-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]4CCNCC4(F)F)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
 90E  90E  2-[[3-[[(4~{R})-3,3-bis(fluoranyl)piperidin-4-yl]carbamoyl]phenyl]amino]-~{N}-(2-chloranyl-6-methyl-phenyl)-1,3-thiazole-5-carboxamide  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_90E
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
 90E  FAX  F   F     0  -0.343    5.9909  -2.0493  -1.3098
 90E  CAW  C   CT    0   0.762    6.9312  -1.5743  -0.4417
 90E  FAY  F   F     0  -0.355    7.6104  -0.6040  -1.1349
 90E  CAV  C   CH2   0  -0.433    7.8950  -2.6823  -0.0522
 90E  NAU  N   NH1   0  -0.579    8.8843  -2.2499   0.9090
 90E  CAT  C   CH2   0  -0.325    8.2771  -1.6500   2.0849
 90E  CAS  C   CH2   0  -0.464    7.3239  -0.4969   1.7728
 90E  CAR  C   CH1   0  -0.198    6.2595  -0.9355   0.7669
 90E  NAQ  N   NH1   0  -0.679    5.4178   0.1687   0.3807
 90E  CAP  C   C     0   0.569    4.0798   0.0861   0.2545
 90E  OAZ  O   O     0  -0.477    3.4592  -0.9448   0.4667
 90E  CAO  C   CR6   0  -0.024    3.3662   1.3446  -0.1496
 90E  CBA  C   CR16  0  -0.342    1.9734   1.2971  -0.1375
 90E  CAN  C   CR16  0  -0.324    4.0201   2.5091  -0.5385
 90E  CAM  C   CR16  0  -0.226    3.2761   3.6215  -0.9051
 90E  CAL  C   CR16  0  -0.345    1.8961   3.5810  -0.8937
 90E  CAK  C   CR6   0   0.395    1.2307   2.4125  -0.5127
 90E  NAJ  N   NH1   0  -0.768   -0.1628   2.4527  -0.5479
 90E  CAI  C   CR5   0   0.347   -1.0527   1.4781  -0.2708
 90E  SBB  S   S2    0   0.202   -2.7471   1.7831  -0.5415
 90E  NAH  N   N     0  -0.449   -0.7822   0.2882   0.1839
 90E  CAG  C   CR15  0   0.079   -1.9149  -0.4362   0.3436
 90E  CAF  C   CR5   0  -0.411   -3.0882   0.1738   0.0218
 90E  CAE  C   C     0   0.536   -4.4153  -0.4425   0.1220
 90E  OBC  O   O     0  -0.456   -4.5411  -1.6212   0.4054
 90E  NAD  N   NH1   0  -0.767   -5.4789   0.3662  -0.1201
 90E  CAC  C   CR6   0   0.354   -6.8033  -0.1122  -0.0834
 90E  CAB  C   CR6   0  -0.070   -7.2849  -0.9386  -1.0960
 90E  CLA  CL  CL    0  -0.112   -6.2516  -1.3654  -2.4136
 90E  CBH  C   CR16  0  -0.250   -8.5867  -1.4118  -1.0807
 90E  CBG  C   CR16  0  -0.245   -9.4218  -1.0385  -0.0397
 90E  CBF  C   CR16  0  -0.310   -8.9581  -0.2060   0.9673
 90E  CBD  C   CR6   0   0.074   -7.6476   0.2611   0.9660
 90E  CBE  C   CH3   0  -0.726   -7.1452   1.1532   2.0609
 90E  H1   H   HCH2  0   0.253    7.3143  -3.5041   0.3774
 90E  H2   H   HCH2  0   0.275    8.3876  -3.0689  -0.9474
 90E  H3   H   HNH1  0   0.353    9.5280  -1.5987   0.4765
 90E  H5   H   HCH2  0   0.232    7.7307  -2.4327   2.6205
 90E  H6   H   HCH2  0   0.256    9.0688  -1.3065   2.7515
 90E  H7   H   HCH2  0   0.259    6.8305  -0.1581   2.6855
 90E  H8   H   HCH2  0   0.241    7.8870   0.3538   1.3772
 90E  H9   H   HCH1  0   0.284    5.6310  -1.6985   1.2319
 90E  H10  H   HNH1  0   0.410    5.8791   1.0497   0.2290
 90E  H11  H   HCR6  0   0.294    1.4763   0.3901   0.1648
 90E  H12  H   HCR6  0   0.251    5.0980   2.5846  -0.5808
 90E  H13  H   HCR6  0   0.272    3.7788   4.5292  -1.2100
 90E  H14  H   HCR6  0   0.282    1.3302   4.4563  -1.1892
 90E  H15  H   HNH1  0   0.430   -0.5489   3.3274  -0.8700
 90E  H16  H   HCR5  0   0.288   -1.8474  -1.4478   0.7184
 90E  H17  H   HNH1  0   0.410   -5.3531   1.3630  -0.2156
 90E  H18  H   HCR6  0   0.281   -8.9432  -2.0541  -1.8740
 90E  H19  H   HCR6  0   0.269  -10.4415  -1.3988  -0.0188
 90E  H20  H   HCR6  0   0.260   -9.6204   0.0802   1.7745
 90E  H21  H   HCH3  0   0.253   -6.9070   2.1515   1.6891
 90E  H22  H   HCH3  0   0.256   -7.8952   1.2652   2.8416
 90E  H23  H   HCH3  0   0.254   -6.2380   0.7572   2.5189

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
 90E  CAS  CAT  single    1.528  0.020  1.528
 90E  CAS  CAR  single    1.529  0.020  1.529
 90E  NAU  CAT  single    1.453  0.020  1.453
 90E  NAU  CAV  single    1.446  0.020  1.446
 90E  CAR  CAW  single    1.523  0.020  1.523
 90E  CAR  NAQ  single    1.441  0.020  1.441
 90E  CAV  CAW  single    1.519  0.020  1.519
 90E  CAW  FAX  single    1.365  0.020  1.365
 90E  CAW  FAY  single    1.372  0.020  1.372
 90E  NAQ  CAP  single    1.347  0.020  1.347
 90E  OAZ  CAP  double    1.222  0.020  1.222
 90E  CAP  CAO  single    1.502  0.020  1.502
 90E  CBA  CAO  aromatic  1.394  0.020  1.394
 90E  CBA  CAK  aromatic  1.392  0.020  1.392
 90E  CAO  CAN  aromatic  1.391  0.020  1.391
 90E  NAJ  CAK  single    1.395  0.020  1.395
 90E  NAJ  CAI  single    1.349  0.020  1.349
 90E  NAH  CAI  aromatic  1.302  0.020  1.302
 90E  NAH  CAG  aromatic  1.354  0.020  1.354
 90E  CAK  CAL  aromatic  1.398  0.020  1.398
 90E  CAI  SBB  aromatic  1.743  0.020  1.743
 90E  CAG  CAF  aromatic  1.361  0.020  1.361
 90E  CAN  CAM  aromatic  1.388  0.020  1.388
 90E  CAL  CAM  aromatic  1.381  0.020  1.381
 90E  SBB  CAF  aromatic  1.739  0.020  1.739
 90E  CAF  CAE  single    1.467  0.020  1.467
 90E  CLA  CAB  single    1.728  0.020  1.728
 90E  NAD  CAE  single    1.358  0.020  1.358
 90E  NAD  CAC  single    1.409  0.020  1.409
 90E  CAE  OBC  double    1.219  0.020  1.219
 90E  CAC  CAB  aromatic  1.393  0.020  1.393
 90E  CAC  CBD  aromatic  1.398  0.020  1.398
 90E  CAB  CBH  aromatic  1.385  0.020  1.385
 90E  CBE  CBD  single    1.499  0.020  1.499
 90E  CBD  CBF  aromatic  1.391  0.020  1.391
 90E  CBH  CBG  aromatic  1.386  0.020  1.386
 90E  CBF  CBG  aromatic  1.386  0.020  1.386
 90E  CAV  H1   single    0.970  0.020  1.090
 90E  CAV  H2   single    0.970  0.020  1.090
 90E  NAU  H3   single    0.890  0.020  1.040
 90E  CAT  H5   single    0.970  0.020  1.090
 90E  CAT  H6   single    0.970  0.020  1.090
 90E  CAS  H7   single    0.970  0.020  1.090
 90E  CAS  H8   single    0.970  0.020  1.090
 90E  CAR  H9   single    0.970  0.020  1.090
 90E  NAQ  H10  single    0.860  0.020  1.020
 90E  CBA  H11  single    0.930  0.020  1.080
 90E  CAN  H12  single    0.930  0.020  1.080
 90E  CAM  H13  single    0.930  0.020  1.080
 90E  CAL  H14  single    0.930  0.020  1.080
 90E  NAJ  H15  single    0.860  0.020  1.020
 90E  CAG  H16  single    0.930  0.020  1.080
 90E  NAD  H17  single    0.860  0.020  1.020
 90E  CBH  H18  single    0.930  0.020  1.080
 90E  CBG  H19  single    0.930  0.020  1.080
 90E  CBF  H20  single    0.930  0.020  1.080
 90E  CBE  H21  single    0.970  0.020  1.090
 90E  CBE  H22  single    0.970  0.020  1.090
 90E  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
 90E  CAR  CAW  CAV  112.47  3.000
 90E  CAV  CAW  FAY  109.34  3.000
 90E  CAR  CAW  FAY  108.82  3.000
 90E  FAY  CAW  FAX  105.41  3.000
 90E  CAV  CAW  FAX  110.25  3.000
 90E  CAR  CAW  FAX  110.29  3.000
 90E  H2   CAV  H1   107.18  3.000
 90E  H2   CAV  NAU  110.00  3.000
 90E  H1   CAV  NAU  109.08  3.000
 90E  H2   CAV  CAW  109.52  3.000
 90E  H1   CAV  CAW  108.16  3.000
 90E  NAU  CAV  CAW  112.73  3.000
 90E  H3   NAU  CAT  110.23  3.000
 90E  H3   NAU  CAV  110.08  3.000
 90E  CAT  NAU  CAV  112.06  3.000
 90E  H6   CAT  H5   106.77  3.000
 90E  H6   CAT  CAS  109.88  3.000
 90E  H5   CAT  CAS  109.15  3.000
 90E  H6   CAT  NAU  108.75  3.000
 90E  H5   CAT  NAU  108.02  3.000
 90E  CAS  CAT  NAU  114.01  3.000
 90E  H8   CAS  H7   107.07  3.000
 90E  H8   CAS  CAR  110.09  3.000
 90E  H7   CAS  CAR  108.94  3.000
 90E  H8   CAS  CAT  109.84  3.000
 90E  H7   CAS  CAT  110.21  3.000
 90E  CAR  CAS  CAT  110.62  3.000
 90E  H9   CAR  NAQ  108.25  3.000
 90E  H9   CAR  CAS  108.71  3.000
 90E  NAQ  CAR  CAS  111.29  3.000
 90E  H9   CAR  CAW  107.37  3.000
 90E  NAQ  CAR  CAW  111.49  3.000
 90E  CAS  CAR  CAW  109.60  3.000
 90E  H10  NAQ  CAP  119.68  3.000
 90E  H10  NAQ  CAR  116.34  3.000
 90E  CAP  NAQ  CAR  123.96  3.000
 90E  CAO  CAP  OAZ  120.82  3.000
 90E  CAO  CAP  NAQ  116.48  3.000
 90E  OAZ  CAP  NAQ  122.69  3.000
 90E  CAN  CAO  CBA  120.05  3.000
 90E  CAN  CAO  CAP  123.59  3.000
 90E  CBA  CAO  CAP  116.35  3.000
 90E  H11  CBA  CAK  120.28  3.000
 90E  H11  CBA  CAO  119.48  3.000
 90E  CAK  CBA  CAO  120.25  3.000
 90E  H12  CAN  CAM  117.91  3.000
 90E  H12  CAN  CAO  122.55  3.000
 90E  CAM  CAN  CAO  119.53  3.000
 90E  H13  CAM  CAL  119.44  3.000
 90E  H13  CAM  CAN  119.88  3.000
 90E  CAL  CAM  CAN  120.68  3.000
 90E  H14  CAL  CAK  120.07  3.000
 90E  H14  CAL  CAM  119.75  3.000
 90E  CAK  CAL  CAM  120.18  3.000
 90E  NAJ  CAK  CAL  116.41  3.000
 90E  CAL  CAK  CBA  119.31  3.000
 90E  NAJ  CAK  CBA  124.28  3.000
 90E  H15  NAJ  CAI  116.08  3.000
 90E  H15  NAJ  CAK  114.54  3.000
 90E  CAI  NAJ  CAK  129.30  3.000
 90E  NAH  CAI  SBB  114.59  3.000
 90E  SBB  CAI  NAJ  118.90  3.000
 90E  NAH  CAI  NAJ  126.51  3.000
 90E  CAF  SBB  CAI   88.77  3.000
 90E  CAG  NAH  CAI  110.87  3.000
 90E  H16  CAG  CAF  123.73  3.000
 90E  H16  CAG  NAH  119.30  3.000
 90E  CAF  CAG  NAH  116.97  3.000
 90E  CAE  CAF  CAG  125.14  3.000
 90E  CAE  CAF  SBB  126.05  3.000
 90E  CAG  CAF  SBB  108.80  3.000
 90E  NAD  CAE  OBC  122.46  3.000
 90E  OBC  CAE  CAF  121.04  3.000
 90E  NAD  CAE  CAF  116.51  3.000
 90E  H17  NAD  CAC  117.07  3.000
 90E  H17  NAD  CAE  120.50  3.000
 90E  CAC  NAD  CAE  121.97  3.000
 90E  CBD  CAC  CAB  119.70  3.000
 90E  CBD  CAC  NAD  119.79  3.000
 90E  CAB  CAC  NAD  120.50  3.000
 90E  CBH  CAB  CLA  119.08  3.000
 90E  CBH  CAB  CAC  121.30  3.000
 90E  CLA  CAB  CAC  119.61  3.000
 90E  H18  CBH  CBG  120.83  3.000
 90E  H18  CBH  CAB  120.31  3.000
 90E  CBG  CBH  CAB  118.86  3.000
 90E  H19  CBG  CBF  120.08  3.000
 90E  H19  CBG  CBH  119.53  3.000
 90E  CBF  CBG  CBH  120.39  3.000
 90E  H20  CBF  CBD  119.22  3.000
 90E  H20  CBF  CBG  119.71  3.000
 90E  CBD  CBF  CBG  121.06  3.000
 90E  CBE  CBD  CBF  120.99  3.000
 90E  CBF  CBD  CAC  118.69  3.000
 90E  CBE  CBD  CAC  120.32  3.000
 90E  H23  CBE  H22  108.02  3.000
 90E  H23  CBE  H21  107.07  3.000
 90E  H22  CBE  H21  107.49  3.000
 90E  H23  CBE  CBD  111.68  3.000
 90E  H22  CBE  CBD  110.74  3.000
 90E  H21  CBE  CBD  111.63  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
 90E  CONST_01  CAL  CAK  CBA  CAO     0.00   0.0  0
 90E  CONST_02  CAL  CAM  CAN  CAO     0.00   0.0  0
 90E  CONST_03  CAM  CAN  CAO  CBA     0.00   0.0  0
 90E  CONST_04  CAM  CAL  CAK  CBA     0.00   0.0  0
 90E  CONST_05  CAK  CBA  CAO  CAN     0.00   0.0  0
 90E  CONST_06  CAK  CAL  CAM  CAN     0.00   0.0  0
 90E  CONST_07  CAF  CAG  NAH  CAI     0.00   0.0  0
 90E  CONST_08  CAG  CAF  SBB  CAI     0.00   0.0  0
 90E  CONST_09  CAG  NAH  CAI  SBB     0.00   0.0  0
 90E  CONST_10  NAH  CAG  CAF  SBB     0.00   0.0  0
 90E  CONST_11  CAF  SBB  CAI  NAH     0.00   0.0  0
 90E  CONST_12  CBG  CBH  CAB  CAC     0.00   0.0  0
 90E  CONST_13  CBG  CBF  CBD  CAC     0.00   0.0  0
 90E  CONST_14  CBF  CBD  CAC  CAB     0.00   0.0  0
 90E  CONST_15  CBF  CBG  CBH  CAB     0.00   0.0  0
 90E  CONST_16  CBD  CAC  CAB  CBH     0.00   0.0  0
 90E  CONST_17  CBD  CBF  CBG  CBH     0.00   0.0  0
 90E  CONST_18  CAK  CBA  CAO  CAP   180.00   0.0  0
 90E  CONST_19  CAM  CAN  CAO  CAP   180.00   0.0  0
 90E  CONST_20  NAJ  CAK  CBA  CAO   180.00   0.0  0
 90E  CONST_21  NAJ  CAK  CAL  CAM   180.00   0.0  0
 90E  CONST_22  CAG  NAH  CAI  NAJ   180.00   0.0  0
 90E  CONST_23  CAF  SBB  CAI  NAJ   180.00   0.0  0
 90E  CONST_24  CAE  CAF  SBB  CAI   180.00   0.0  0
 90E  CONST_25  CAE  CAF  CAG  NAH   180.00   0.0  0
 90E  CONST_26  CBH  CAB  CAC  NAD   180.00   0.0  0
 90E  CONST_27  CBF  CBD  CAC  NAD   180.00   0.0  0
 90E  CONST_28  CBE  CBD  CAC  CAB   180.00   0.0  0
 90E  CONST_29  CBD  CAC  CAB  CLA   180.00   0.0  0
 90E  CONST_30  CBG  CBH  CAB  CLA   180.00   0.0  0
 90E  CONST_31  CBE  CBD  CBF  CBG   180.00   0.0  0
 90E  CONST_32  H13  CAM  CAN  CAO   180.00   0.0  0
 90E  CONST_33  H12  CAN  CAO  CBA   180.00   0.0  0
 90E  CONST_34  H14  CAL  CAK  CBA   180.00   0.0  0
 90E  CONST_35  H11  CBA  CAO  CAN   180.00   0.0  0
 90E  CONST_36  H16  CAG  NAH  CAI   180.00   0.0  0
 90E  CONST_37  H18  CBH  CAB  CAC   180.00   0.0  0
 90E  CONST_38  H20  CBF  CBD  CAC   180.00   0.0  0
 90E  CONST_39  H19  CBG  CBH  CAB   180.00   0.0  0
 90E  CONST_40  CAO  CAP  NAQ  CAR   180.00   0.0  0
 90E  CONST_41  CAC  NAD  CAE  CAF   180.00   0.0  0
 90E  CONST_45  OAZ  CAP  NAQ  CAR     0.00   0.0  0
 90E  CONST_46  CAC  NAD  CAE  OBC     0.00   0.0  0
 90E  CONST_47  H10  NAQ  CAP  CAO     0.00   0.0  0
 90E  Var_01    CAT  NAU  CAV  CAW    53.88  30.0  1
 90E  Var_02    CAS  CAT  NAU  CAV   -54.65  30.0  1
 90E  Var_03    CAR  CAS  CAT  NAU    53.93  30.0  1
 90E  Var_04    CAR  CAW  CAV  NAU   -54.17  30.0  1
 90E  Var_05    CAI  NAJ  CAK  CBA    -1.36  30.0  3
 90E  Var_06    NAH  CAI  NAJ  CAK     4.91  30.0  2
 90E  Var_07    CBA  CAO  CAP  NAQ  -173.21  30.0  2
 90E  Var_08    NAD  CAE  CAF  SBB    -7.06  30.0  2
 90E  Var_09    H21  CBE  CBD  CAC    65.77  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
 90E  chir_01  CAR  CAS  CAW  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
 90E  plan-1  NAJ  0.020
 90E  plan-1  CAI  0.020
 90E  plan-1  SBB  0.020
 90E  plan-1  NAH  0.020
 90E  plan-1  CAG  0.020
 90E  plan-1  CAF  0.020
 90E  plan-1  CAE  0.020
 90E  plan-1  H16  0.020
 90E  plan-2  CAP  0.020
 90E  plan-2  CAO  0.020
 90E  plan-2  CBA  0.020
 90E  plan-2  CAN  0.020
 90E  plan-2  CAM  0.020
 90E  plan-2  CAL  0.020
 90E  plan-2  CAK  0.020
 90E  plan-2  NAJ  0.020
 90E  plan-2  H11  0.020
 90E  plan-2  H12  0.020
 90E  plan-2  H13  0.020
 90E  plan-2  H14  0.020
 90E  plan-3  NAD  0.020
 90E  plan-3  CAC  0.020
 90E  plan-3  CAB  0.020
 90E  plan-3  CLA  0.020
 90E  plan-3  CBH  0.020
 90E  plan-3  CBG  0.020
 90E  plan-3  CBF  0.020
 90E  plan-3  CBD  0.020
 90E  plan-3  CBE  0.020
 90E  plan-3  H18  0.020
 90E  plan-3  H19  0.020
 90E  plan-3  H20  0.020
 90E  plan-4  CAF  0.020
 90E  plan-4  CAE  0.020
 90E  plan-4  OBC  0.020
 90E  plan-4  NAD  0.020
 90E  plan-4  CAC  0.020
 90E  plan-4  H17  0.020
 90E  plan-5  CAR  0.020
 90E  plan-5  NAQ  0.020
 90E  plan-5  CAP  0.020
 90E  plan-5  OAZ  0.020
 90E  plan-5  CAO  0.020
 90E  plan-5  H10  0.020

