# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed May  6 07:24:14 2020
#   Inital geometry file: a 107 line input string
#   Ligand name: 1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CNCc1cn(c(c1)c2ccccc2F)[S](=O)(=O)c3cccnc3
#
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
 HKT  HKT  1-[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonyl-pyrrol-3-yl]-~{N}-methyl-methanamine  ligand  40  24  .  2021-08-11  2021-08-11  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_HKT
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
 HKT  CAL  C  CR5   0   0.386   0.6567  -0.9316  -0.0280
 HKT  CAM  C  CR6   0  -0.230   1.6388   0.0238  -0.5545
 HKT  CAN  C  CR6   0  -0.286  -1.1698   1.7493   0.4918
 HKT  CAO  C  CR15  0  -0.092  -1.0050  -1.7713   1.2600
 HKT  CAP  C  CR5   0   0.052  -0.7001  -2.7107   0.3260
 HKT  CAQ  C  CR15  0  -0.412   0.3401  -2.1719  -0.4904
 HKT  CAR  C  CR6   0   0.567   2.8198   0.2999   0.1214
 HKT  CAS  C  CR16  0  -0.249   1.4413   0.6423  -1.7877
 HKT  CAT  C  CR16  0  -0.015  -2.4902   1.4962   0.1370
 HKT  CAU  C  CR16  0  -0.113  -0.4465   2.7297  -0.1695
 HKT  CAV  C  CH2   0  -0.350  -1.3334  -4.0543   0.1825
 HKT  CAW  C  CR16  0  -0.409   3.7691   1.1741  -0.3666
 HKT  CAX  C  CR16  0  -0.258   2.3818   1.5205  -2.3056
 HKT  CAY  C  CR16  0  -0.314  -1.0898   3.4218  -1.1806
 HKT  CAZ  C  CR16  0  -0.238   3.5401   1.7902  -1.5899
 HKT  CBA  C  CR16  0  -0.035  -2.4051   3.0966  -1.4763
 HKT  CBB  C  CH3   0  -0.521  -2.4809  -5.5322  -1.3341
 HKT  FAB  F  F     0  -0.299   3.0511  -0.3254   1.2817
 HKT  NAI  N  NR5   0  -0.672  -0.1625  -0.6878   1.0723
 HKT  NAJ  N  N     0  -0.393  -3.0948   2.1577  -0.8348
 HKT  NAK  N  NH1   0  -0.585  -1.8717  -4.2301  -1.1529
 HKT  OAC  O  OS    0  -0.602   0.8528   1.3984   2.1074
 HKT  OAD  O  OS    0  -0.614  -1.4099   0.5747   2.8272
 HKT  SAA  S  S     0   1.400  -0.4304   0.8166   1.7898
 HKT  H1   H  HCR5  0   0.306  -1.7380  -1.7863   2.0488
 HKT  H2   H  HCR5  0   0.260   0.8247  -2.6632  -1.3201
 HKT  H3   H  HCR6  0   0.271   0.5315   0.4367  -2.3364
 HKT  H4   H  HCR6  0   0.295  -3.0750   0.7415   0.6509
 HKT  H5   H  HCR6  0   0.308   0.5795   2.9506   0.0901
 HKT  H6   H  HCH2  0   0.235  -0.5806  -4.8332   0.3443
 HKT  H7   H  HCH2  0   0.211  -2.0861  -4.1884   0.9749
 HKT  H8   H  HCR6  0   0.283   4.6757   1.3618   0.1936
 HKT  H9   H  HCR6  0   0.266   2.2059   1.9957  -3.2607
 HKT  H10  H  HCR6  0   0.294  -0.5803   4.1989  -1.7316
 HKT  H11  H  HCR6  0   0.273   4.2765   2.4773  -1.9846
 HKT  H12  H  HCR6  0   0.288  -2.9281   3.6206  -2.2671
 HKT  H13  H  HCH3  0   0.223  -1.7192  -6.3106  -1.2603
 HKT  H14  H  HCH3  0   0.195  -3.2637  -5.7697  -0.6001
 HKT  H15  H  HCH3  0   0.234  -2.9233  -5.5968  -2.3280
 HKT  H16  H  HNH1  0   0.344  -2.5660  -3.5125  -1.3201

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
 HKT  CBA  NAJ  aromatic  1.330  0.020  1.330
 HKT  CBA  CAY  aromatic  1.387  0.020  1.387
 HKT  NAJ  CAT  aromatic  1.322  0.020  1.322
 HKT  CAY  CAU  aromatic  1.384  0.020  1.384
 HKT  CAT  CAN  aromatic  1.390  0.020  1.390
 HKT  CAU  CAN  aromatic  1.386  0.020  1.386
 HKT  CAN  SAA  single    1.761  0.020  1.761
 HKT  CAZ  CAW  aromatic  1.389  0.020  1.389
 HKT  CAZ  CAX  aromatic  1.388  0.020  1.388
 HKT  CAW  CAR  aromatic  1.380  0.020  1.380
 HKT  CAX  CAS  aromatic  1.387  0.020  1.387
 HKT  CAR  FAB  single    1.338  0.020  1.338
 HKT  CAR  CAM  aromatic  1.388  0.020  1.388
 HKT  SAA  OAD  double    1.447  0.020  1.447
 HKT  SAA  OAC  double    1.444  0.020  1.444
 HKT  SAA  NAI  single    1.688  0.020  1.688
 HKT  CAS  CAM  aromatic  1.394  0.020  1.394
 HKT  CAM  CAL  single    1.468  0.020  1.468
 HKT  NAI  CAL  aromatic  1.393  0.020  1.393
 HKT  NAI  CAO  aromatic  1.385  0.020  1.385
 HKT  CAL  CAQ  aromatic  1.361  0.020  1.361
 HKT  CAO  CAP  aromatic  1.359  0.020  1.359
 HKT  CAQ  CAP  aromatic  1.428  0.020  1.428
 HKT  CAP  CAV  single    1.492  0.020  1.492
 HKT  CAV  NAK  single    1.450  0.020  1.450
 HKT  NAK  CBB  single    1.449  0.020  1.449
 HKT  CAO  H1   single    0.930  0.020  1.080
 HKT  CAQ  H2   single    0.930  0.020  1.080
 HKT  CAS  H3   single    0.930  0.020  1.080
 HKT  CAT  H4   single    0.930  0.020  1.080
 HKT  CAU  H5   single    0.930  0.020  1.080
 HKT  CAV  H6   single    0.970  0.020  1.090
 HKT  CAV  H7   single    0.970  0.020  1.090
 HKT  CAW  H8   single    0.930  0.020  1.080
 HKT  CAX  H9   single    0.930  0.020  1.080
 HKT  CAY  H10  single    0.930  0.020  1.080
 HKT  CAZ  H11  single    0.930  0.020  1.080
 HKT  CBA  H12  single    0.930  0.020  1.080
 HKT  CBB  H13  single    0.970  0.020  1.090
 HKT  CBB  H14  single    0.970  0.020  1.090
 HKT  CBB  H15  single    0.970  0.020  1.090
 HKT  NAK  H16  single    0.890  0.020  1.040

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
 HKT  NAI  CAL  CAQ  106.92  3.000
 HKT  CAQ  CAL  CAM  128.83  3.000
 HKT  NAI  CAL  CAM  124.25  3.000
 HKT  CAS  CAM  CAR  117.58  3.000
 HKT  CAS  CAM  CAL  120.76  3.000
 HKT  CAR  CAM  CAL  121.60  3.000
 HKT  SAA  CAN  CAU  120.47  3.000
 HKT  SAA  CAN  CAT  119.36  3.000
 HKT  CAU  CAN  CAT  120.17  3.000
 HKT  H1   CAO  NAI  121.61  3.000
 HKT  H1   CAO  CAP  130.26  3.000
 HKT  NAI  CAO  CAP  108.12  3.000
 HKT  CAV  CAP  CAQ  126.44  3.000
 HKT  CAV  CAP  CAO  126.38  3.000
 HKT  CAQ  CAP  CAO  107.19  3.000
 HKT  H2   CAQ  CAP  126.50  3.000
 HKT  H2   CAQ  CAL  124.87  3.000
 HKT  CAP  CAQ  CAL  108.61  3.000
 HKT  FAB  CAR  CAW  118.94  3.000
 HKT  FAB  CAR  CAM  118.43  3.000
 HKT  CAW  CAR  CAM  122.62  3.000
 HKT  H3   CAS  CAX  120.07  3.000
 HKT  H3   CAS  CAM  118.91  3.000
 HKT  CAX  CAS  CAM  121.01  3.000
 HKT  H4   CAT  NAJ  116.75  3.000
 HKT  H4   CAT  CAN  121.20  3.000
 HKT  NAJ  CAT  CAN  122.05  3.000
 HKT  H5   CAU  CAY  120.95  3.000
 HKT  H5   CAU  CAN  121.68  3.000
 HKT  CAY  CAU  CAN  117.36  3.000
 HKT  H7   CAV  H6   106.07  3.000
 HKT  H7   CAV  NAK  113.21  3.000
 HKT  H6   CAV  NAK  107.76  3.000
 HKT  H7   CAV  CAP  109.30  3.000
 HKT  H6   CAV  CAP  109.54  3.000
 HKT  NAK  CAV  CAP  110.81  3.000
 HKT  H8   CAW  CAZ  121.14  3.000
 HKT  H8   CAW  CAR  120.22  3.000
 HKT  CAZ  CAW  CAR  118.64  3.000
 HKT  H9   CAX  CAZ  120.39  3.000
 HKT  H9   CAX  CAS  119.85  3.000
 HKT  CAZ  CAX  CAS  119.76  3.000
 HKT  H10  CAY  CBA  120.48  3.000
 HKT  H10  CAY  CAU  120.87  3.000
 HKT  CBA  CAY  CAU  118.65  3.000
 HKT  H11  CAZ  CAX  120.23  3.000
 HKT  H11  CAZ  CAW  119.40  3.000
 HKT  CAX  CAZ  CAW  120.37  3.000
 HKT  H12  CBA  NAJ  116.31  3.000
 HKT  H12  CBA  CAY  120.01  3.000
 HKT  NAJ  CBA  CAY  123.68  3.000
 HKT  H15  CBB  H14  107.89  3.000
 HKT  H15  CBB  H13  107.62  3.000
 HKT  H14  CBB  H13  107.32  3.000
 HKT  H15  CBB  NAK  109.76  3.000
 HKT  H14  CBB  NAK  114.21  3.000
 HKT  H13  CBB  NAK  109.81  3.000
 HKT  SAA  NAI  CAO  122.88  3.000
 HKT  CAO  NAI  CAL  109.13  3.000
 HKT  SAA  NAI  CAL  125.80  3.000
 HKT  CBA  NAJ  CAT  118.08  3.000
 HKT  H16  NAK  CBB  109.15  3.000
 HKT  H16  NAK  CAV  108.70  3.000
 HKT  CBB  NAK  CAV  112.35  3.000
 HKT  OAD  SAA  OAC  120.74  3.000
 HKT  OAC  SAA  NAI  108.15  3.000
 HKT  OAD  SAA  NAI  105.26  3.000
 HKT  NAI  SAA  CAN  103.02  3.000
 HKT  OAC  SAA  CAN  108.77  3.000
 HKT  OAD  SAA  CAN  109.43  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
 HKT  CONST_01  CAW  CAR  CAM  CAL  180.00   0.0  0
 HKT  CONST_02  CAX  CAS  CAM  CAL  180.00   0.0  0
 HKT  CONST_03  CAP  CAO  NAI  CAL    0.00   0.0  0
 HKT  CONST_04  CAO  CAP  CAQ  CAL    0.00   0.0  0
 HKT  CONST_05  CAZ  CAW  CAR  CAM    0.00   0.0  0
 HKT  CONST_06  CAZ  CAX  CAS  CAM    0.00   0.0  0
 HKT  CONST_07  CAO  NAI  CAL  CAM  180.00   0.0  0
 HKT  CONST_08  CAP  CAQ  CAL  CAM  180.00   0.0  0
 HKT  CONST_09  CBA  NAJ  CAT  CAN    0.00   0.0  0
 HKT  CONST_10  CBA  CAY  CAU  CAN    0.00   0.0  0
 HKT  CONST_11  CAQ  CAL  NAI  CAO    0.00   0.0  0
 HKT  CONST_12  NAI  CAL  CAQ  CAP    0.00   0.0  0
 HKT  CONST_15  NAI  CAO  CAP  CAQ    0.00   0.0  0
 HKT  CONST_16  CAX  CAZ  CAW  CAR    0.00   0.0  0
 HKT  CONST_17  CAX  CAS  CAM  CAR    0.00   0.0  0
 HKT  CONST_19  CAW  CAZ  CAX  CAS    0.00   0.0  0
 HKT  CONST_20  CAW  CAR  CAM  CAS    0.00   0.0  0
 HKT  CONST_22  CAY  CBA  NAJ  CAT    0.00   0.0  0
 HKT  CONST_23  CAY  CAU  CAN  CAT    0.00   0.0  0
 HKT  CONST_24  NAJ  CBA  CAY  CAU    0.00   0.0  0
 HKT  CONST_25  NAJ  CAT  CAN  CAU    0.00   0.0  0
 HKT  CONST_26  FAB  CAR  CAM  CAL    0.00   0.0  0
 HKT  CONST_27  CAV  CAP  CAQ  CAL  180.00   0.0  0
 HKT  CONST_28  SAA  NAI  CAL  CAM    0.00   0.0  0
 HKT  CONST_29  SAA  NAI  CAO  CAP  180.00   0.0  0
 HKT  CONST_31  FAB  CAR  CAM  CAS  180.00   0.0  0
 HKT  CONST_32  NAI  CAO  CAP  CAV  180.00   0.0  0
 HKT  CONST_33  SAA  CAN  CAU  CAY  180.00   0.0  0
 HKT  CONST_34  FAB  CAR  CAW  CAZ  180.00   0.0  0
 HKT  CONST_35  SAA  CAN  CAT  NAJ  180.00   0.0  0
 HKT  CONST_36  H3   CAS  CAM  CAL    0.00   0.0  0
 HKT  CONST_37  H1   CAO  NAI  CAL  180.00   0.0  0
 HKT  CONST_38  H8   CAW  CAR  CAM  180.00   0.0  0
 HKT  CONST_39  H9   CAX  CAS  CAM  180.00   0.0  0
 HKT  CONST_40  H2   CAQ  CAL  CAM    0.00   0.0  0
 HKT  CONST_41  H10  CAY  CAU  CAN  180.00   0.0  0
 HKT  CONST_42  H11  CAZ  CAW  CAR  180.00   0.0  0
 HKT  CONST_43  H12  CBA  NAJ  CAT  180.00   0.0  0
 HKT  CONST_44  H5   CAU  CAN  CAT  180.00   0.0  0
 HKT  CONST_45  H4   CAT  CAN  CAU  180.00   0.0  0
 HKT  Var_01    CAN  SAA  NAI  CAL   61.72  30.0  2
 HKT  Var_02    NAI  SAA  CAN  CAT   74.25  30.0  2
 HKT  Var_03    NAK  CAV  CAP  CAO  124.14  30.0  2
 HKT  Var_04    CBB  NAK  CAV  CAP  179.29  30.0  3
 HKT  Var_05    H13  CBB  NAK  CAV  -65.29  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
 HKT  plan-1  CAL  0.020
 HKT  plan-1  CAM  0.020
 HKT  plan-1  CAO  0.020
 HKT  plan-1  CAP  0.020
 HKT  plan-1  CAQ  0.020
 HKT  plan-1  CAV  0.020
 HKT  plan-1  NAI  0.020
 HKT  plan-1  SAA  0.020
 HKT  plan-1  H1   0.020
 HKT  plan-1  H2   0.020
 HKT  plan-2  CAL  0.020
 HKT  plan-2  CAM  0.020
 HKT  plan-2  CAR  0.020
 HKT  plan-2  CAS  0.020
 HKT  plan-2  CAW  0.020
 HKT  plan-2  CAX  0.020
 HKT  plan-2  CAZ  0.020
 HKT  plan-2  FAB  0.020
 HKT  plan-2  H3   0.020
 HKT  plan-2  H8   0.020
 HKT  plan-2  H9   0.020
 HKT  plan-2  H11  0.020
 HKT  plan-3  CAN  0.020
 HKT  plan-3  CAT  0.020
 HKT  plan-3  CAU  0.020
 HKT  plan-3  CAY  0.020
 HKT  plan-3  CBA  0.020
 HKT  plan-3  NAJ  0.020
 HKT  plan-3  SAA  0.020
 HKT  plan-3  H4   0.020
 HKT  plan-3  H5   0.020
 HKT  plan-3  H10  0.020
 HKT  plan-3  H12  0.020

