# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr  4 16:39:17 2020
#   Inital geometry file: a 138 line input string
#   Ligand name: N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: COCCn1cccc1[C@@](O)(c2ccc(cc2)N(C)[S](=O)(=O)c3ccccc3)C(F)(F)F
#
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
 0KT  0KT  N-methyl-N-(4-{(1S)-2,2,2-trifluoro-1-hydroxy-1-[1-(2-methoxyethyl)-1H-pyrrol-2-yl]ethyl}phenyl)benzenesulfonamide  ligand  55  32  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_0KT
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
 0KT  C1   C  CR6   0   0.005  -1.3918   0.2113   0.3711
 0KT  C2   C  CR16  0  -0.260  -0.9040   0.7354  -0.8215
 0KT  C3   C  CR16  0  -0.302  -0.4988  -0.3900   1.2550
 0KT  C4   C  CR16  0  -0.252   0.4438   0.6547  -1.1308
 0KT  C5   C  CR16  0  -0.241   0.8467  -0.4876   0.9404
 0KT  C6   C  CR6   0   0.288   1.3246   0.0355  -0.2525
 0KT  N1   N  N     0  -0.667   2.7093  -0.1043  -0.5635
 0KT  S2   S  S     0   1.354   3.6844   1.1275   0.0146
 0KT  O4   O  OS    0  -0.641   3.8346   2.1815  -0.9797
 0KT  O5   O  OS    0  -0.642   3.1732   1.4826   1.3275
 0KT  C8   C  CR6   0  -0.198   5.2322   0.2938   0.1920
 0KT  C9   C  CR16  0  -0.212   5.3256  -0.7324   1.1250
 0KT  C10  C  CR16  0  -0.233   6.3212   0.6892  -0.5695
 0KT  C11  C  CR16  0  -0.242   7.5325   0.0335  -0.3938
 0KT  C12  C  CR16  0  -0.246   6.5392  -1.3780   1.2885
 0KT  C13  C  CR16  0  -0.233   7.6405  -0.9957   0.5300
 0KT  C7   C  CH3   0  -0.547   3.0453  -0.5729  -1.9064
 0KT  C18  C  CT    0  -0.091  -2.8786   0.3160   0.7098
 0KT  C19  C  CR5   0   0.364  -3.7341   0.3328  -0.5323
 0KT  C20  C  CT    0   1.058  -3.0669   1.6152   1.5184
 0KT  F7   F  F     0  -0.304  -4.3366   1.7939   1.8886
 0KT  F9   F  F     0  -0.296  -2.3373   1.5841   2.6350
 0KT  F8   F  F     0  -0.301  -2.6860   2.6940   0.8301
 0KT  O1   O  OH1   0  -0.653  -3.3021  -0.6824   1.6087
 0KT  C14  C  CR15  0  -0.395  -4.5273   1.3179  -1.0761
 0KT  N2   N  NR5   0  -0.461  -3.7729  -0.7446  -1.3856
 0KT  C16  C  CR15  0  -0.053  -4.5828  -0.4509  -2.4404
 0KT  C17  C  CR15  0  -0.358  -5.0621   0.8212  -2.2866
 0KT  C15  C  CH2   0  -0.381  -3.1850  -2.0571  -1.2166
 0KT  C21  C  CH2   0  -0.124  -4.1723  -3.0412  -0.6030
 0KT  O2   O  O2    0  -0.484  -3.4955  -4.2508  -0.3988
 0KT  C23  C  CH3   0  -0.397  -4.3297  -5.2547   0.1238
 0KT  H1   H  HCR6  0   0.274  -1.5741   1.2105  -1.5260
 0KT  H2   H  HCR6  0   0.274  -0.8322  -0.7975   2.2005
 0KT  H3   H  HCR6  0   0.274   0.7955   1.0696  -2.0664
 0KT  H4   H  HCR6  0   0.271   1.5255  -0.9816   1.6224
 0KT  H5   H  HCR6  0   0.286   4.4685  -1.0319   1.7140
 0KT  H6   H  HCR6  0   0.287   6.2361   1.4904  -1.2901
 0KT  H7   H  HCR6  0   0.275   8.3891   0.3281  -0.9846
 0KT  H8   H  HCR6  0   0.277   6.6251  -2.1807   2.0079
 0KT  H9   H  HCR6  0   0.275   8.5856  -1.5058   0.6601
 0KT  H10  H  HCH3  0   0.249   2.8659   0.1675  -2.6875
 0KT  H11  H  HCH3  0   0.270   4.0928  -0.8689  -1.9419
 0KT  H12  H  HCH3  0   0.277   2.4478  -1.4573  -2.1134
 0KT  H13  H  HOH1  0   0.468  -2.7804  -1.4830   1.4921
 0KT  H14  H  HCR5  0   0.248  -4.7055   2.3041  -0.6813
 0KT  H15  H  HCR5  0   0.279  -4.7507  -1.1767  -3.2205
 0KT  H16  H  HCR5  0   0.247  -5.7191   1.3417  -2.9646
 0KT  H17  H  HCH2  0   0.283  -2.8692  -2.4135  -2.1975
 0KT  H18  H  HCH2  0   0.258  -2.2762  -1.9920  -0.6186
 0KT  H19  H  HCH2  0   0.206  -4.5748  -2.6425   0.3381
 0KT  H20  H  HCH2  0   0.214  -5.0269  -3.1710  -1.2813
 0KT  H21  H  HCH3  0   0.208  -4.7452  -4.9751   1.0989
 0KT  H22  H  HCH3  0   0.208  -5.1671  -5.4817  -0.5463
 0KT  H23  H  HCH3  0   0.237  -3.7324  -6.1569   0.2486

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
 0KT  C17  C16  aromatic  1.368  0.020  1.368
 0KT  C17  C14  aromatic  1.414  0.020  1.414
 0KT  C16  N2   aromatic  1.362  0.020  1.362
 0KT  C14  C19  aromatic  1.377  0.020  1.377
 0KT  N2   C19  aromatic  1.375  0.020  1.375
 0KT  N2   C15  single    1.448  0.020  1.448
 0KT  C19  C18  single    1.508  0.020  1.508
 0KT  F9   C20  single    1.334  0.020  1.334
 0KT  F7   C20  single    1.335  0.020  1.335
 0KT  C15  C21  single    1.523  0.020  1.523
 0KT  C2   C4   aromatic  1.385  0.020  1.385
 0KT  C2   C1   aromatic  1.391  0.020  1.391
 0KT  C20  C18  single    1.542  0.020  1.542
 0KT  C20  F8   single    1.335  0.020  1.335
 0KT  C21  O2   single    1.401  0.020  1.401
 0KT  C18  C1   single    1.528  0.020  1.528
 0KT  C18  O1   single    1.409  0.020  1.409
 0KT  C4   C6   aromatic  1.390  0.020  1.390
 0KT  O2   C23  single    1.406  0.020  1.406
 0KT  C1   C3   aromatic  1.393  0.020  1.393
 0KT  O5   S2   double    1.453  0.020  1.453
 0KT  C6   N1   single    1.426  0.020  1.426
 0KT  C6   C5   aromatic  1.388  0.020  1.388
 0KT  N1   S2   single    1.674  0.020  1.674
 0KT  N1   C7   single    1.461  0.020  1.461
 0KT  C3   C5   aromatic  1.385  0.020  1.385
 0KT  S2   O4   double    1.457  0.020  1.457
 0KT  S2   C8   single    1.767  0.020  1.767
 0KT  C9   C8   aromatic  1.390  0.020  1.390
 0KT  C9   C12  aromatic  1.384  0.020  1.384
 0KT  C8   C10  aromatic  1.386  0.020  1.386
 0KT  C12  C13  aromatic  1.391  0.020  1.391
 0KT  C10  C11  aromatic  1.389  0.020  1.389
 0KT  C13  C11  aromatic  1.387  0.020  1.387
 0KT  C2   H1   single    0.930  0.020  1.080
 0KT  C3   H2   single    0.930  0.020  1.080
 0KT  C4   H3   single    0.930  0.020  1.080
 0KT  C5   H4   single    0.930  0.020  1.080
 0KT  C9   H5   single    0.930  0.020  1.080
 0KT  C10  H6   single    0.930  0.020  1.080
 0KT  C11  H7   single    0.930  0.020  1.080
 0KT  C12  H8   single    0.930  0.020  1.080
 0KT  C13  H9   single    0.930  0.020  1.080
 0KT  C7   H10  single    0.970  0.020  1.090
 0KT  C7   H11  single    0.970  0.020  1.090
 0KT  C7   H12  single    0.970  0.020  1.090
 0KT  O1   H13  single    0.850  0.020  0.980
 0KT  C14  H14  single    0.930  0.020  1.080
 0KT  C16  H15  single    0.930  0.020  1.080
 0KT  C17  H16  single    0.930  0.020  1.080
 0KT  C15  H17  single    0.970  0.020  1.090
 0KT  C15  H18  single    0.970  0.020  1.090
 0KT  C21  H19  single    0.970  0.020  1.090
 0KT  C21  H20  single    0.970  0.020  1.090
 0KT  C23  H21  single    0.970  0.020  1.090
 0KT  C23  H22  single    0.970  0.020  1.090
 0KT  C23  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
 0KT  C18  C1   C3   120.84  3.000
 0KT  C3   C1   C2   118.81  3.000
 0KT  C18  C1   C2   120.35  3.000
 0KT  H1   C2   C4   118.87  3.000
 0KT  H1   C2   C1   120.42  3.000
 0KT  C4   C2   C1   120.71  3.000
 0KT  H2   C3   C5   118.11  3.000
 0KT  H2   C3   C1   121.29  3.000
 0KT  C5   C3   C1   120.60  3.000
 0KT  H3   C4   C6   120.75  3.000
 0KT  H3   C4   C2   119.14  3.000
 0KT  C6   C4   C2   120.11  3.000
 0KT  H4   C5   C6   119.88  3.000
 0KT  H4   C5   C3   119.91  3.000
 0KT  C6   C5   C3   120.21  3.000
 0KT  N1   C6   C5   119.01  3.000
 0KT  C5   C6   C4   119.54  3.000
 0KT  N1   C6   C4   121.43  3.000
 0KT  C7   N1   S2   114.80  3.000
 0KT  C7   N1   C6   117.06  3.000
 0KT  S2   N1   C6   114.72  3.000
 0KT  C8   S2   O5   109.44  3.000
 0KT  C8   S2   O4   108.64  3.000
 0KT  O5   S2   O4   118.44  3.000
 0KT  C8   S2   N1   101.41  3.000
 0KT  O4   S2   N1   110.90  3.000
 0KT  O5   S2   N1   106.67  3.000
 0KT  C10  C8   C9   121.77  3.000
 0KT  C10  C8   S2   119.89  3.000
 0KT  C9   C8   S2   118.33  3.000
 0KT  H5   C9   C12  120.06  3.000
 0KT  H5   C9   C8   121.09  3.000
 0KT  C12  C9   C8   118.84  3.000
 0KT  H6   C10  C11  120.20  3.000
 0KT  H6   C10  C8   121.05  3.000
 0KT  C11  C10  C8   118.75  3.000
 0KT  H7   C11  C13  120.28  3.000
 0KT  H7   C11  C10  119.55  3.000
 0KT  C13  C11  C10  120.17  3.000
 0KT  H8   C12  C13  120.26  3.000
 0KT  H8   C12  C9   119.63  3.000
 0KT  C13  C12  C9   120.10  3.000
 0KT  H9   C13  C12  119.77  3.000
 0KT  H9   C13  C11  119.86  3.000
 0KT  C12  C13  C11  120.36  3.000
 0KT  H12  C7   H11  107.54  3.000
 0KT  H12  C7   H10  108.99  3.000
 0KT  H11  C7   H10  108.62  3.000
 0KT  H12  C7   N1   108.03  3.000
 0KT  H11  C7   N1   109.77  3.000
 0KT  H10  C7   N1   113.73  3.000
 0KT  O1   C18  C20  103.05  3.000
 0KT  O1   C18  C19  111.27  3.000
 0KT  C20  C18  C19  110.69  3.000
 0KT  O1   C18  C1   112.66  3.000
 0KT  C20  C18  C1   107.02  3.000
 0KT  C19  C18  C1   111.72  3.000
 0KT  N2   C19  C14  107.41  3.000
 0KT  N2   C19  C18  121.23  3.000
 0KT  C14  C19  C18  131.30  3.000
 0KT  F8   C20  F9   107.11  3.000
 0KT  F8   C20  F7   107.83  3.000
 0KT  F9   C20  F7   106.93  3.000
 0KT  F8   C20  C18  112.06  3.000
 0KT  F7   C20  C18  111.99  3.000
 0KT  F9   C20  C18  110.64  3.000
 0KT  H13  O1   C18  110.44  3.000
 0KT  H14  C14  C17  124.97  3.000
 0KT  H14  C14  C19  127.27  3.000
 0KT  C17  C14  C19  107.75  3.000
 0KT  C15  N2   C16  121.82  3.000
 0KT  C15  N2   C19  128.78  3.000
 0KT  C16  N2   C19  109.18  3.000
 0KT  H15  C16  C17  130.72  3.000
 0KT  H15  C16  N2   120.51  3.000
 0KT  C17  C16  N2   108.77  3.000
 0KT  H16  C17  C16  126.28  3.000
 0KT  H16  C17  C14  126.83  3.000
 0KT  C16  C17  C14  106.89  3.000
 0KT  H18  C15  H17  105.76  3.000
 0KT  H18  C15  C21  110.98  3.000
 0KT  H17  C15  C21  109.81  3.000
 0KT  H18  C15  N2   110.39  3.000
 0KT  H17  C15  N2   107.99  3.000
 0KT  C21  C15  N2   111.69  3.000
 0KT  H20  C21  H19  106.66  3.000
 0KT  H20  C21  O2   111.33  3.000
 0KT  H19  C21  O2   111.44  3.000
 0KT  H20  C21  C15  109.38  3.000
 0KT  H19  C21  C15  110.37  3.000
 0KT  O2   C21  C15  107.67  3.000
 0KT  C23  O2   C21  112.58  3.000
 0KT  H23  C23  H22  108.51  3.000
 0KT  H23  C23  H21  108.50  3.000
 0KT  H22  C23  H21  107.88  3.000
 0KT  H23  C23  O2   107.98  3.000
 0KT  H22  C23  O2   111.95  3.000
 0KT  H21  C23  O2   111.93  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
 0KT  CONST_01  C6   C4   C2   C1      0.00   0.0  0
 0KT  CONST_02  C6   C5   C3   C1      0.00   0.0  0
 0KT  CONST_03  C5   C6   C4   C2      0.00   0.0  0
 0KT  CONST_04  C5   C3   C1   C2      0.00   0.0  0
 0KT  CONST_05  C4   C2   C1   C3      0.00   0.0  0
 0KT  CONST_06  C4   C6   C5   C3      0.00   0.0  0
 0KT  CONST_07  C13  C12  C9   C8      0.00   0.0  0
 0KT  CONST_08  C13  C11  C10  C8      0.00   0.0  0
 0KT  CONST_09  C11  C10  C8   C9      0.00   0.0  0
 0KT  CONST_10  C11  C13  C12  C9      0.00   0.0  0
 0KT  CONST_11  C12  C9   C8   C10     0.00   0.0  0
 0KT  CONST_12  C12  C13  C11  C10     0.00   0.0  0
 0KT  CONST_13  C16  C17  C14  C19     0.00   0.0  0
 0KT  CONST_14  C17  C16  N2   C19     0.00   0.0  0
 0KT  CONST_15  N2   C16  C17  C14     0.00   0.0  0
 0KT  CONST_16  C16  N2   C19  C14     0.00   0.0  0
 0KT  CONST_17  C17  C14  C19  N2      0.00   0.0  0
 0KT  CONST_18  N1   C6   C4   C2    180.00   0.0  0
 0KT  CONST_19  N1   C6   C5   C3    180.00   0.0  0
 0KT  CONST_20  C18  C1   C2   C4    180.00   0.0  0
 0KT  CONST_21  C18  C1   C3   C5    180.00   0.0  0
 0KT  CONST_22  C12  C9   C8   S2    180.00   0.0  0
 0KT  CONST_23  C11  C10  C8   S2    180.00   0.0  0
 0KT  CONST_24  C17  C14  C19  C18   180.00   0.0  0
 0KT  CONST_25  C16  N2   C19  C18   180.00   0.0  0
 0KT  CONST_26  C15  N2   C19  C14   180.00   0.0  0
 0KT  CONST_27  C15  N2   C16  C17   180.00   0.0  0
 0KT  CONST_28  H3   C4   C2   C1    180.00   0.0  0
 0KT  CONST_29  H4   C5   C3   C1    180.00   0.0  0
 0KT  CONST_30  H2   C3   C1   C2    180.00   0.0  0
 0KT  CONST_31  H1   C2   C1   C3    180.00   0.0  0
 0KT  CONST_32  H8   C12  C9   C8    180.00   0.0  0
 0KT  CONST_33  H7   C11  C10  C8    180.00   0.0  0
 0KT  CONST_34  H6   C10  C8   C9    180.00   0.0  0
 0KT  CONST_35  H9   C13  C12  C9    180.00   0.0  0
 0KT  CONST_36  H5   C9   C8   C10   180.00   0.0  0
 0KT  CONST_37  H16  C17  C14  C19   180.00   0.0  0
 0KT  CONST_38  H15  C16  N2   C19   180.00   0.0  0
 0KT  CONST_39  H14  C14  C19  N2    180.00   0.0  0
 0KT  Var_01    C8   S2   N1   C6    152.84  30.0  3
 0KT  Var_02    C9   C8   S2   N1    -64.89  30.0  2
 0KT  Var_03    C21  C15  N2   C19    93.41  30.0  2
 0KT  Var_04    O2   C21  C15  N2   -176.29  30.0  3
 0KT  Var_05    H10  C7   N1   C6     71.91  30.0  3
 0KT  Var_06    H21  C23  O2   C21   -60.86  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
 0KT  chir_01  C18  C19  C1  O1  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
 0KT  plan-1  C18  0.020
 0KT  plan-1  C19  0.020
 0KT  plan-1  C14  0.020
 0KT  plan-1  N2   0.020
 0KT  plan-1  C16  0.020
 0KT  plan-1  C17  0.020
 0KT  plan-1  C15  0.020
 0KT  plan-1  H14  0.020
 0KT  plan-1  H15  0.020
 0KT  plan-1  H16  0.020
 0KT  plan-2  C1   0.020
 0KT  plan-2  C2   0.020
 0KT  plan-2  C3   0.020
 0KT  plan-2  C4   0.020
 0KT  plan-2  C5   0.020
 0KT  plan-2  C6   0.020
 0KT  plan-2  N1   0.020
 0KT  plan-2  C18  0.020
 0KT  plan-2  H1   0.020
 0KT  plan-2  H2   0.020
 0KT  plan-2  H3   0.020
 0KT  plan-2  H4   0.020
 0KT  plan-3  S2   0.020
 0KT  plan-3  C8   0.020
 0KT  plan-3  C9   0.020
 0KT  plan-3  C10  0.020
 0KT  plan-3  C11  0.020
 0KT  plan-3  C12  0.020
 0KT  plan-3  C13  0.020
 0KT  plan-3  H5   0.020
 0KT  plan-3  H6   0.020
 0KT  plan-3  H7   0.020
 0KT  plan-3  H8   0.020
 0KT  plan-3  H9   0.020
 0KT  plan-4  C6   0.020
 0KT  plan-4  N1   0.020
 0KT  plan-4  S2   0.020
 0KT  plan-4  C7   0.020

