# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 05:24:28 2020
#   Inital geometry file: a 140 line input string
#   Ligand name: (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#C[C@H]1CN(CCN1c2ccc(cc2)[C@](O)(CO)C(F)(F)F)[S](=O)(=O)c3ccc(N)nc3
#
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
 2TF  2TF  (2S)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-3,3,3-trifluoropropane-1,2-diol  ligand  56  33  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_2TF
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
 2TF  C19  C  CR16  0  -0.125  -5.5709   1.1881   1.1294
 2TF  C18  C  CR16  0  -0.381  -6.0834   2.3988   0.7528
 2TF  C17  C  CR6   0   0.503  -6.3504   2.6286  -0.6173
 2TF  N4   N  NH2   0  -0.822  -6.8385   3.8024  -1.0352
 2TF  N3   N  N     0  -0.458  -6.1251   1.6930  -1.5481
 2TF  C16  C  CR16  0  -0.029  -5.6302   0.5287  -1.1704
 2TF  C5   C  CR6   0  -0.321  -5.3307   0.2175   0.1482
 2TF  S1   S  S     0   1.371  -4.6254  -1.3293   0.5665
 2TF  O1   O  OS    0  -0.653  -4.9637  -1.6237   1.9492
 2TF  O2   O  OS    0  -0.653  -4.9631  -2.2832  -0.4773
 2TF  N2   N  N     0  -0.559  -2.9755  -1.1443   0.5197
 2TF  C3   C  CH2   0  -0.307  -2.3846  -0.9108  -0.7881
 2TF  C2   C  CH1   0  -0.313  -0.8854  -1.1960  -0.7267
 2TF  C13  C  CSP   0   0.222  -0.6204  -2.6273  -0.5231
 2TF  C14  C  CSP   0  -0.084  -0.3836  -3.7927  -0.3386
 2TF  C15  C  CH3   0  -0.825  -0.1061  -5.2015  -0.1083
 2TF  C4   C  CH2   0  -0.314  -2.3826  -0.2741   1.5309
 2TF  C1   C  CH2   0  -0.309  -0.8911  -0.5351   1.5966
 2TF  N1   N  NT    0  -0.512  -0.2711  -0.3626   0.2922
 2TF  C6   C  CR6   0   0.376   1.1004  -0.1311   0.2210
 2TF  C11  C  CR16  0  -0.328   1.8991  -0.6495  -0.8048
 2TF  C10  C  CR16  0  -0.282   3.2526  -0.3589  -0.8805
 2TF  C7   C  CR16  0  -0.329   1.7397   0.6834   1.1665
 2TF  C8   C  CR16  0  -0.278   3.0929   0.9538   1.0891
 2TF  C9   C  CR6   0   0.029   3.8866   0.4333   0.0674
 2TF  C12  C  CT    0  -0.035   5.3840   0.7070  -0.0286
 2TF  C21  C  CT    0   1.018   5.5885   2.1387  -0.5499
 2TF  F2   F  F     0  -0.298   6.8587   2.4197  -0.8388
 2TF  F3   F  F     0  -0.305   4.8876   2.3454  -1.6717
 2TF  F1   F  F     0  -0.307   5.1764   3.0470   0.3437
 2TF  O3   O  OH1   0  -0.661   6.0044  -0.0838  -1.0033
 2TF  C20  C  CH2   0  -0.170   6.0281   0.4884   1.3460
 2TF  O4   O  OH1   0  -0.660   7.4056   0.7336   1.2812
 2TF  H1   H  HCR6  0   0.292  -5.3680   0.9911   2.1739
 2TF  H2   H  HCR6  0   0.284  -6.2868   3.1676   1.4858
 2TF  H3   H  HNH2  0   0.411  -7.0861   4.5281  -0.3867
 2TF  H4   H  HNH2  0   0.401  -7.0663   3.9372  -2.0047
 2TF  H5   H  HCR6  0   0.283  -5.4755  -0.1986  -1.9597
 2TF  H6   H  HCH2  0   0.289  -2.8319  -1.5658  -1.5322
 2TF  H7   H  HCH2  0   0.261  -2.5253   0.1288  -1.1111
 2TF  H8   H  HCH1  0   0.310  -0.4987  -0.8945  -1.7032
 2TF  H9   H  HCH3  0   0.267   0.9447  -5.3590   0.1355
 2TF  H10  H  HCH3  0   0.267  -0.7029  -5.5880   0.7181
 2TF  H11  H  HCH3  0   0.268  -0.3364  -5.7962  -0.9925
 2TF  H12  H  HCH2  0   0.244  -2.5605   0.7832   1.2958
 2TF  H13  H  HCH2  0   0.282  -2.8075  -0.4905   2.5087
 2TF  H14  H  HCH2  0   0.277  -0.4753   0.1683   2.3122
 2TF  H15  H  HCH2  0   0.242  -0.7097  -1.5445   1.9863
 2TF  H16  H  HCR6  0   0.264   1.4878  -1.3002  -1.5628
 2TF  H17  H  HCR6  0   0.256   3.8122  -0.7854  -1.7016
 2TF  H18  H  HCR6  0   0.268   1.1830   1.1401   1.9719
 2TF  H19  H  HCR6  0   0.255   3.5121   1.5933   1.8542
 2TF  H20  H  HOH1  0   0.465   5.9958  -1.0025  -0.7111
 2TF  H21  H  HCH2  0   0.221   5.5385   1.1141   2.0985
 2TF  H22  H  HCH2  0   0.229   5.8080  -0.5517   1.6250
 2TF  H23  H  HOH1  0   0.462   7.7792   0.5279   2.1428

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
 2TF  O1   S1   double    1.454  0.020  1.454
 2TF  C15  C14  single    1.454  0.020  1.454
 2TF  C16  N3   aromatic  1.320  0.020  1.320
 2TF  C16  C5   aromatic  1.388  0.020  1.388
 2TF  N3   C17  aromatic  1.339  0.020  1.339
 2TF  S1   C5   single    1.751  0.020  1.751
 2TF  S1   O2   double    1.454  0.020  1.454
 2TF  S1   N2   single    1.661  0.020  1.661
 2TF  C14  C13  triple    1.203  0.020  1.203
 2TF  C5   C19  aromatic  1.401  0.020  1.401
 2TF  C13  C2   single    1.470  0.020  1.470
 2TF  C3   N2   single    1.454  0.020  1.454
 2TF  C3   C2   single    1.527  0.020  1.527
 2TF  C17  N4   single    1.338  0.020  1.338
 2TF  C17  C18  aromatic  1.415  0.020  1.415
 2TF  N2   C4   single    1.460  0.020  1.460
 2TF  C2   N1   single    1.453  0.020  1.453
 2TF  C19  C18  aromatic  1.368  0.020  1.368
 2TF  C4   C1   single    1.516  0.020  1.516
 2TF  N1   C1   single    1.454  0.020  1.454
 2TF  N1   C6   single    1.393  0.020  1.393
 2TF  C11  C6   aromatic  1.400  0.020  1.400
 2TF  C11  C10  aromatic  1.386  0.020  1.386
 2TF  C6   C7   aromatic  1.402  0.020  1.402
 2TF  C10  C9   aromatic  1.389  0.020  1.389
 2TF  C7   C8   aromatic  1.382  0.020  1.382
 2TF  C9   C8   aromatic  1.395  0.020  1.395
 2TF  C9   C12  single    1.525  0.020  1.525
 2TF  O3   C12  single    1.400  0.020  1.400
 2TF  C12  C20  single    1.534  0.020  1.534
 2TF  C12  C21  single    1.537  0.020  1.537
 2TF  F2   C21  single    1.333  0.020  1.333
 2TF  C20  O4   single    1.401  0.020  1.401
 2TF  C21  F1   single    1.339  0.020  1.339
 2TF  C21  F3   single    1.339  0.020  1.339
 2TF  C19  H1   single    0.930  0.020  1.080
 2TF  C18  H2   single    0.930  0.020  1.080
 2TF  N4   H3   single    0.860  0.020  1.020
 2TF  N4   H4   single    0.860  0.020  1.020
 2TF  C16  H5   single    0.930  0.020  1.080
 2TF  C3   H6   single    0.970  0.020  1.090
 2TF  C3   H7   single    0.970  0.020  1.090
 2TF  C2   H8   single    0.970  0.020  1.090
 2TF  C15  H9   single    0.970  0.020  1.090
 2TF  C15  H10  single    0.970  0.020  1.090
 2TF  C15  H11  single    0.970  0.020  1.090
 2TF  C4   H12  single    0.970  0.020  1.090
 2TF  C4   H13  single    0.970  0.020  1.090
 2TF  C1   H14  single    0.970  0.020  1.090
 2TF  C1   H15  single    0.970  0.020  1.090
 2TF  C11  H16  single    0.930  0.020  1.080
 2TF  C10  H17  single    0.930  0.020  1.080
 2TF  C7   H18  single    0.930  0.020  1.080
 2TF  C8   H19  single    0.930  0.020  1.080
 2TF  O3   H20  single    0.850  0.020  0.980
 2TF  C20  H21  single    0.970  0.020  1.090
 2TF  C20  H22  single    0.970  0.020  1.090
 2TF  O4   H23  single    0.850  0.020  0.980

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
 2TF  H1   C19  C5   121.18  3.000
 2TF  H1   C19  C18  119.82  3.000
 2TF  C5   C19  C18  118.99  3.000
 2TF  H2   C18  C17  120.36  3.000
 2TF  H2   C18  C19  120.87  3.000
 2TF  C17  C18  C19  118.77  3.000
 2TF  N3   C17  N4   117.21  3.000
 2TF  N4   C17  C18  120.92  3.000
 2TF  N3   C17  C18  121.87  3.000
 2TF  H4   N4   H3   118.04  3.000
 2TF  H4   N4   C17  120.11  3.000
 2TF  H3   N4   C17  121.48  3.000
 2TF  C16  N3   C17  118.71  3.000
 2TF  H5   C16  C5   120.71  3.000
 2TF  H5   C16  N3   115.89  3.000
 2TF  C5   C16  N3   123.40  3.000
 2TF  S1   C5   C16  120.80  3.000
 2TF  S1   C5   C19  120.92  3.000
 2TF  C16  C5   C19  118.25  3.000
 2TF  N2   S1   O2   106.48  3.000
 2TF  N2   S1   O1   106.29  3.000
 2TF  O2   S1   O1   119.74  3.000
 2TF  N2   S1   C5   107.16  3.000
 2TF  O2   S1   C5   108.34  3.000
 2TF  O1   S1   C5   108.21  3.000
 2TF  C4   N2   C3   111.24  3.000
 2TF  C4   N2   S1   116.77  3.000
 2TF  C3   N2   S1   116.54  3.000
 2TF  H7   C3   H6   108.45  3.000
 2TF  H7   C3   C2   108.33  3.000
 2TF  H6   C3   C2   108.59  3.000
 2TF  H7   C3   N2   111.39  3.000
 2TF  H6   C3   N2   110.58  3.000
 2TF  C2   C3   N2   109.43  3.000
 2TF  H8   C2   N1   108.59  3.000
 2TF  H8   C2   C13  109.19  3.000
 2TF  N1   C2   C13  112.66  3.000
 2TF  H8   C2   C3   105.07  3.000
 2TF  N1   C2   C3   109.64  3.000
 2TF  C13  C2   C3   111.37  3.000
 2TF  C14  C13  C2   180.00  3.000
 2TF  C15  C14  C13  180.00  3.000
 2TF  H11  C15  H10  107.81  3.000
 2TF  H11  C15  H9   107.84  3.000
 2TF  H10  C15  H9   107.87  3.000
 2TF  H11  C15  C14  111.08  3.000
 2TF  H10  C15  C14  111.04  3.000
 2TF  H9   C15  C14  111.06  3.000
 2TF  H13  C4   H12  108.71  3.000
 2TF  H13  C4   C1   108.13  3.000
 2TF  H12  C4   C1   109.56  3.000
 2TF  H13  C4   N2   110.20  3.000
 2TF  H12  C4   N2   111.10  3.000
 2TF  C1   C4   N2   109.09  3.000
 2TF  H15  C1   H14  107.37  3.000
 2TF  H15  C1   N1   110.93  3.000
 2TF  H14  C1   N1   110.54  3.000
 2TF  H15  C1   C4   109.67  3.000
 2TF  H14  C1   C4   107.08  3.000
 2TF  N1   C1   C4   111.11  3.000
 2TF  C6   N1   C1   119.03  3.000
 2TF  C6   N1   C2   118.42  3.000
 2TF  C1   N1   C2   112.38  3.000
 2TF  C7   C6   C11  116.69  3.000
 2TF  C7   C6   N1   120.73  3.000
 2TF  C11  C6   N1   122.54  3.000
 2TF  H16  C11  C10  117.36  3.000
 2TF  H16  C11  C6   121.34  3.000
 2TF  C10  C11  C6   121.30  3.000
 2TF  H17  C10  C9   120.47  3.000
 2TF  H17  C10  C11  117.65  3.000
 2TF  C9   C10  C11  121.87  3.000
 2TF  H18  C7   C8   117.62  3.000
 2TF  H18  C7   C6   120.88  3.000
 2TF  C8   C7   C6   121.49  3.000
 2TF  H19  C8   C9   121.21  3.000
 2TF  H19  C8   C7   117.10  3.000
 2TF  C9   C8   C7   121.69  3.000
 2TF  C12  C9   C8   122.54  3.000
 2TF  C12  C9   C10  120.50  3.000
 2TF  C8   C9   C10  116.95  3.000
 2TF  C20  C12  O3   110.94  3.000
 2TF  C20  C12  C21  112.38  3.000
 2TF  O3   C12  C21  103.36  3.000
 2TF  C21  C12  C9   108.61  3.000
 2TF  C20  C12  C9   109.29  3.000
 2TF  O3   C12  C9   112.18  3.000
 2TF  F1   C21  F3   107.05  3.000
 2TF  F3   C21  F2   106.55  3.000
 2TF  F1   C21  F2   107.16  3.000
 2TF  F3   C21  C12  110.99  3.000
 2TF  F1   C21  C12  111.37  3.000
 2TF  F2   C21  C12  113.37  3.000
 2TF  H20  O3   C12  108.86  3.000
 2TF  H22  C20  H21  106.08  3.000
 2TF  H22  C20  O4   111.99  3.000
 2TF  H21  C20  O4   111.83  3.000
 2TF  H22  C20  C12  106.15  3.000
 2TF  H21  C20  C12  110.30  3.000
 2TF  O4   C20  C12  110.28  3.000
 2TF  H23  O4   C20  107.65  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
 2TF  CONST_01  N3   C16  C5   C19     0.00   0.0  0
 2TF  CONST_02  N3   C17  C18  C19     0.00   0.0  0
 2TF  CONST_03  C16  N3   C17  C18     0.00   0.0  0
 2TF  CONST_04  C16  C5   C19  C18     0.00   0.0  0
 2TF  CONST_05  C5   C16  N3   C17     0.00   0.0  0
 2TF  CONST_06  C5   C19  C18  C17     0.00   0.0  0
 2TF  CONST_07  C9   C10  C11  C6      0.00   0.0  0
 2TF  CONST_08  C9   C8   C7   C6      0.00   0.0  0
 2TF  CONST_09  C8   C7   C6   C11     0.00   0.0  0
 2TF  CONST_10  C8   C9   C10  C11     0.00   0.0  0
 2TF  CONST_11  C7   C6   C11  C10     0.00   0.0  0
 2TF  CONST_12  C7   C8   C9   C10     0.00   0.0  0
 2TF  CONST_13  C10  C11  C6   N1    180.00   0.0  0
 2TF  CONST_14  C8   C7   C6   N1    180.00   0.0  0
 2TF  CONST_15  N4   C17  C18  C19   180.00   0.0  0
 2TF  CONST_16  S1   C5   C19  C18   180.00   0.0  0
 2TF  CONST_17  C16  N3   C17  N4    180.00   0.0  0
 2TF  CONST_18  S1   C5   C16  N3    180.00   0.0  0
 2TF  CONST_19  C12  C9   C10  C11   180.00   0.0  0
 2TF  CONST_20  C12  C9   C8   C7    180.00   0.0  0
 2TF  CONST_21  H5   C16  C5   C19   180.00   0.0  0
 2TF  CONST_22  H1   C19  C18  C17   180.00   0.0  0
 2TF  CONST_23  H2   C18  C17  N3    180.00   0.0  0
 2TF  CONST_24  H16  C11  C6   N1      0.00   0.0  0
 2TF  CONST_25  H18  C7   C6   N1      0.00   0.0  0
 2TF  CONST_26  H17  C10  C11  C6    180.00   0.0  0
 2TF  CONST_27  H19  C8   C7   C6    180.00   0.0  0
 2TF  CONST_28  H3   N4   C17  C18     0.00   0.0  0
 2TF  CONST_29  H4   N4   C17  C18   180.00   0.0  0
 2TF  Var_01    N1   C1   C4   N2     55.83  30.0  1
 2TF  Var_02    C1   C4   N2   C3    -59.15  30.0  1
 2TF  Var_03    C4   N2   C3   C2     60.28  30.0  1
 2TF  Var_04    C4   C1   N1   C2    -55.80  30.0  1
 2TF  Var_05    C11  C6   N1   C2      1.19  30.0  2
 2TF  Var_06    N2   S1   C5   C19   -87.29  30.0  2
 2TF  Var_07    C3   N2   S1   C5    -67.66  30.0  3
 2TF  Var_08    H9   C15  C14  C13  -128.87  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
 2TF  chir_01  C2   C13  C3   N1   negativ
 2TF  chir_02  C12  C9   C20  C21  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
 2TF  plan-1  C19  0.020
 2TF  plan-1  C18  0.020
 2TF  plan-1  C17  0.020
 2TF  plan-1  N4   0.020
 2TF  plan-1  N3   0.020
 2TF  plan-1  C16  0.020
 2TF  plan-1  C5   0.020
 2TF  plan-1  S1   0.020
 2TF  plan-1  H1   0.020
 2TF  plan-1  H2   0.020
 2TF  plan-1  H5   0.020
 2TF  plan-2  N1   0.020
 2TF  plan-2  C6   0.020
 2TF  plan-2  C11  0.020
 2TF  plan-2  C10  0.020
 2TF  plan-2  C7   0.020
 2TF  plan-2  C8   0.020
 2TF  plan-2  C9   0.020
 2TF  plan-2  C12  0.020
 2TF  plan-2  H16  0.020
 2TF  plan-2  H17  0.020
 2TF  plan-2  H18  0.020
 2TF  plan-2  H19  0.020
 2TF  plan-3  C17  0.020
 2TF  plan-3  N4   0.020
 2TF  plan-3  H3   0.020
 2TF  plan-3  H4   0.020

