# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr  1 03:30:26 2020
#   Inital geometry file: a 154 line input string
#   Ligand name: (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC#CC[C@@](O)(c1ccc(cc1)N2CCN(C[C@@H]2C#CC)[S](=O)(=O)c3ccc(N)nc3)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
 2TE  2TE  (2R)-2-{4-[(2S)-4-[(6-aminopyridin-3-yl)sulfonyl]-2-(prop-1-yn-1-yl)piperazin-1-yl]phenyl}-1,1,1-trifluorohex-4-yn-2-ol  ligand  60  35  .  2022-07-22  2022-07-26
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_2TE
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
 2TE  C23   C  CH3   0  -0.824   -9.3794   1.7963   1.4927
 2TE  C22   C  CSP   0  -0.094   -8.0201   1.2823   1.4185
 2TE  C21   C  CSP   0   0.227   -6.8993   0.8516   1.3490
 2TE  C20   C  CH2   0  -0.678   -5.5333   0.3465   1.3232
 2TE  C12   C  CT    0  -0.007   -4.9730   0.0659  -0.0904
 2TE  C24   C  CT    0   1.028   -5.6903  -1.1256  -0.7399
 2TE  F2    F  F     0  -0.298   -6.9970  -0.9147  -0.9077
 2TE  F3    F  F     0  -0.302   -5.1842  -1.4018  -1.9457
 2TE  F1    F  F     0  -0.304   -5.5615  -2.2295   0.0059
 2TE  O3    O  OH1   0  -0.654   -5.2443   1.1324  -0.9516
 2TE  C9    C  CR6   0   0.034   -3.4855  -0.2542  -0.0205
 2TE  C10   C  CR16  0  -0.274   -2.9262  -0.9778   1.0317
 2TE  C11   C  CR16  0  -0.329   -1.5753  -1.2616   1.0764
 2TE  C8    C  CR16  0  -0.277   -2.6284   0.1603  -1.0324
 2TE  C7    C  CR16  0  -0.331   -1.2683  -0.1089  -0.9923
 2TE  C6    C  CR6   0   0.375   -0.7053  -0.8333   0.0639
 2TE  N1    N  NT    0  -0.518    0.6435  -1.1715   0.1124
 2TE  C2    C  CH1   0  -0.301    1.4860  -0.8745  -1.0331
 2TE  C3    C  CH2   0  -0.289    2.6847  -1.8273  -1.0335
 2TE  C13   C  CSP   0   0.206    1.8971   0.5352  -1.0894
 2TE  C14   C  CSP   0  -0.067    2.1916   1.7007  -1.1482
 2TE  C15   C  CH3   0  -0.831    2.5275   3.1122  -1.2336
 2TE  C1    C  CH2   0  -0.294    1.3585  -1.0613   1.3746
 2TE  C4    C  CH2   0  -0.294    2.5369  -2.0136   1.3979
 2TE  N2    N  N     0  -0.586    3.3802  -1.7967   0.2345
 2TE  S1    S  S     0   1.377    4.9917  -1.5366   0.3323
 2TE  O1    O  OS    0  -0.659    5.4075  -2.0010   1.6482
 2TE  O2    O  OS    0  -0.656    5.6023  -2.1063  -0.8601
 2TE  C5    C  CR6   0  -0.279    5.2566   0.1946   0.2794
 2TE  C19   C  CR16  0  -0.131    5.0175   0.9809   1.4117
 2TE  C18   C  CR16  0  -0.371    5.2174   2.3318   1.3362
 2TE  C17   C  CR6   0   0.494    5.6601   2.8848   0.1129
 2TE  N4    N  NH2   0  -0.825    5.8897   4.2026  -0.0022
 2TE  N3    N  N     0  -0.460    5.8846   2.1271  -0.9644
 2TE  C16   C  CR16  0  -0.039    5.6844   0.8225  -0.8771
 2TE  H23   H  HCH3  0   0.264  -10.1074   1.0179   1.2630
 2TE  H23A  H  HCH3  0   0.264   -9.6014   2.1753   2.4906
 2TE  H23B  H  HCH3  0   0.264   -9.5312   2.6128   0.7865
 2TE  H20   H  HCH2  0   0.299   -4.8728   1.0876   1.7836
 2TE  H20A  H  HCH2  0   0.292   -5.4630  -0.5395   1.9558
 2TE  HO3   H  HOH1  0   0.465   -4.8177   1.9261  -0.6078
 2TE  H10   H  HCR6  0   0.256   -3.5364  -1.3482   1.8449
 2TE  H11   H  HCR6  0   0.268   -1.2078  -1.8497   1.9062
 2TE  H8    H  HCR6  0   0.256   -3.0068   0.7238  -1.8748
 2TE  H7    H  HCR6  0   0.263   -0.6580   0.2734  -1.7983
 2TE  H2    H  HCH1  0   0.301    0.9267  -1.1132  -1.9421
 2TE  H3    H  HCH2  0   0.269    2.3136  -2.8406  -1.2180
 2TE  H3A   H  HCH2  0   0.282    3.3524  -1.5714  -1.8534
 2TE  H15   H  HCH3  0   0.264    3.3709   3.2732  -1.9045
 2TE  H15A  H  HCH3  0   0.272    1.6834   3.6916  -1.6086
 2TE  H15B  H  HCH3  0   0.261    2.7991   3.5122  -0.2565
 2TE  H1    H  HCH2  0   0.230    1.7044  -0.0316   1.5357
 2TE  H1A   H  HCH2  0   0.271    0.7040  -1.3121   2.2048
 2TE  H4    H  HCH2  0   0.271    3.1049  -1.8710   2.3137
 2TE  H4A   H  HCH2  0   0.268    2.1753  -3.0468   1.3892
 2TE  H19   H  HCR6  0   0.284    4.6872   0.5418   2.3443
 2TE  H18   H  HCR6  0   0.282    5.0468   2.9681   2.1942
 2TE  HN4   H  HNH2  0   0.407    5.6125   4.8386   0.7242
 2TE  HN4A  H  HNH2  0   0.397    6.0891   4.5927  -0.9070
 2TE  H16   H  HCR6  0   0.277    5.8839   0.2512  -1.7764

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
 2TE  C22  C23   single    1.455  0.020  1.455
 2TE  C23  H23   single    0.970  0.020  1.090
 2TE  C23  H23A  single    0.970  0.020  1.090
 2TE  C23  H23B  single    0.970  0.020  1.090
 2TE  C21  C22   triple    1.203  0.020  1.203
 2TE  C20  C21   single    1.457  0.020  1.457
 2TE  C12  C20   single    1.546  0.020  1.546
 2TE  C20  H20   single    0.970  0.020  1.090
 2TE  C20  H20A  single    0.970  0.020  1.090
 2TE  C9   C12   single    1.523  0.020  1.523
 2TE  O3   C12   single    1.397  0.020  1.397
 2TE  C12  C24   single    1.535  0.020  1.535
 2TE  F3   C24   single    1.337  0.020  1.337
 2TE  C24  F2    single    1.334  0.020  1.334
 2TE  C24  F1    single    1.338  0.020  1.338
 2TE  O3   HO3   single    0.850  0.020  0.980
 2TE  C10  C9    aromatic  1.394  0.020  1.394
 2TE  C9   C8    aromatic  1.389  0.020  1.389
 2TE  C11  C10   aromatic  1.381  0.020  1.381
 2TE  C10  H10   single    0.930  0.020  1.080
 2TE  C11  C6    aromatic  1.402  0.020  1.402
 2TE  C11  H11   single    0.930  0.020  1.080
 2TE  C7   C8    aromatic  1.387  0.020  1.387
 2TE  C8   H8    single    0.930  0.020  1.080
 2TE  C6   C7    aromatic  1.399  0.020  1.399
 2TE  C7   H7    single    0.930  0.020  1.080
 2TE  N1   C6    single    1.391  0.020  1.391
 2TE  C2   N1    single    1.453  0.020  1.453
 2TE  N1   C1    single    1.455  0.020  1.455
 2TE  C3   C2    single    1.531  0.020  1.531
 2TE  C13  C2    single    1.469  0.020  1.469
 2TE  C2   H2    single    0.970  0.020  1.090
 2TE  C3   N2    single    1.447  0.020  1.447
 2TE  C3   H3    single    0.970  0.020  1.090
 2TE  C3   H3A   single    0.970  0.020  1.090
 2TE  C14  C13   triple    1.204  0.020  1.204
 2TE  C15  C14   single    1.453  0.020  1.453
 2TE  C15  H15   single    0.970  0.020  1.090
 2TE  C15  H15A  single    0.970  0.020  1.090
 2TE  C15  H15B  single    0.970  0.020  1.090
 2TE  C4   C1    single    1.515  0.020  1.515
 2TE  C1   H1    single    0.970  0.020  1.090
 2TE  C1   H1A   single    0.970  0.020  1.090
 2TE  N2   C4    single    1.453  0.020  1.453
 2TE  C4   H4    single    0.970  0.020  1.090
 2TE  C4   H4A   single    0.970  0.020  1.090
 2TE  S1   N2    single    1.635  0.020  1.635
 2TE  O1   S1    double    1.456  0.020  1.456
 2TE  S1   O2    double    1.456  0.020  1.456
 2TE  S1   C5    single    1.752  0.020  1.752
 2TE  C16  C5    aromatic  1.384  0.020  1.384
 2TE  C5   C19   aromatic  1.399  0.020  1.399
 2TE  C19  C18   aromatic  1.368  0.020  1.368
 2TE  C19  H19   single    0.930  0.020  1.080
 2TE  C17  C18   aromatic  1.414  0.020  1.414
 2TE  C18  H18   single    0.930  0.020  1.080
 2TE  N3   C17   aromatic  1.336  0.020  1.336
 2TE  C17  N4    single    1.343  0.020  1.343
 2TE  N4   HN4   single    0.860  0.020  1.020
 2TE  N4   HN4A  single    0.860  0.020  1.020
 2TE  C16  N3    aromatic  1.323  0.020  1.323
 2TE  C16  H16   single    0.930  0.020  1.080

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
 2TE  H23B  C23  H23A  107.71  3.000
 2TE  H23B  C23  H23   107.77  3.000
 2TE  H23A  C23  H23   107.77  3.000
 2TE  H23B  C23  C22   111.19  3.000
 2TE  H23A  C23  C22   111.08  3.000
 2TE  H23   C23  C22   111.16  3.000
 2TE  C21   C22  C23   180.00  3.000
 2TE  C20   C21  C22   180.00  3.000
 2TE  H20A  C20  H20   105.50  3.000
 2TE  H20A  C20  C12   111.07  3.000
 2TE  H20   C20  C12   106.79  3.000
 2TE  H20A  C20  C21   109.38  3.000
 2TE  H20   C20  C21   108.89  3.000
 2TE  C12   C20  C21   114.76  3.000
 2TE  C9    C12  O3    112.22  3.000
 2TE  O3    C12  C24   103.94  3.000
 2TE  C9    C12  C24   108.22  3.000
 2TE  C24   C12  C20   111.00  3.000
 2TE  O3    C12  C20   110.77  3.000
 2TE  C9    C12  C20   110.49  3.000
 2TE  F1    C24  F3    107.20  3.000
 2TE  F1    C24  F2    107.14  3.000
 2TE  F3    C24  F2    106.86  3.000
 2TE  F1    C24  C12   111.07  3.000
 2TE  F2    C24  C12   112.84  3.000
 2TE  F3    C24  C12   111.42  3.000
 2TE  HO3   O3   C12   108.82  3.000
 2TE  C8    C9   C10   117.20  3.000
 2TE  C8    C9   C12   120.42  3.000
 2TE  C10   C9   C12   122.38  3.000
 2TE  H10   C10  C11   117.19  3.000
 2TE  H10   C10  C9    121.24  3.000
 2TE  C11   C10  C9    121.56  3.000
 2TE  H11   C11  C6    120.62  3.000
 2TE  H11   C11  C10   117.96  3.000
 2TE  C6    C11  C10   121.39  3.000
 2TE  H8    C8   C7    117.81  3.000
 2TE  H8    C8   C9    120.44  3.000
 2TE  C7    C8   C9    121.73  3.000
 2TE  H7    C7   C6    121.26  3.000
 2TE  H7    C7   C8    117.61  3.000
 2TE  C6    C7   C8    121.12  3.000
 2TE  N1    C6   C7    122.84  3.000
 2TE  N1    C6   C11   120.14  3.000
 2TE  C7    C6   C11   116.98  3.000
 2TE  C1    N1   C2    112.56  3.000
 2TE  C1    N1   C6    119.22  3.000
 2TE  C2    N1   C6    119.01  3.000
 2TE  H2    C2   C13   108.70  3.000
 2TE  H2    C2   C3    105.33  3.000
 2TE  C13   C2   C3    112.20  3.000
 2TE  H2    C2   N1    108.31  3.000
 2TE  C13   C2   N1    112.87  3.000
 2TE  C3    C2   N1    109.08  3.000
 2TE  H3A   C3   H3    107.38  3.000
 2TE  H3A   C3   N2    111.14  3.000
 2TE  H3    C3   N2    109.29  3.000
 2TE  H3A   C3   C2    109.53  3.000
 2TE  H3    C3   C2    108.09  3.000
 2TE  N2    C3   C2    111.29  3.000
 2TE  C14   C13  C2    180.00  3.000
 2TE  C15   C14  C13   180.00  3.000
 2TE  H15B  C15  H15A  107.83  3.000
 2TE  H15B  C15  H15   107.75  3.000
 2TE  H15A  C15  H15   108.00  3.000
 2TE  H15B  C15  C14   111.17  3.000
 2TE  H15A  C15  C14   110.94  3.000
 2TE  H15   C15  C14   111.01  3.000
 2TE  H1A   C1   H1    107.11  3.000
 2TE  H1A   C1   C4    108.15  3.000
 2TE  H1    C1   C4    110.00  3.000
 2TE  H1A   C1   N1    110.45  3.000
 2TE  H1    C1   N1    110.68  3.000
 2TE  C4    C1   N1    110.36  3.000
 2TE  H4A   C4   H4    107.65  3.000
 2TE  H4A   C4   N2    109.04  3.000
 2TE  H4    C4   N2    110.59  3.000
 2TE  H4A   C4   C1    109.64  3.000
 2TE  H4    C4   C1    109.69  3.000
 2TE  N2    C4   C1    110.19  3.000
 2TE  S1    N2   C4    123.21  3.000
 2TE  S1    N2   C3    121.98  3.000
 2TE  C4    N2   C3    114.81  3.000
 2TE  C5    S1   O2    107.37  3.000
 2TE  C5    S1   O1    107.41  3.000
 2TE  O2    S1   O1    119.71  3.000
 2TE  C5    S1   N2    107.72  3.000
 2TE  O2    S1   N2    107.59  3.000
 2TE  O1    S1   N2    106.54  3.000
 2TE  C16   C5   C19   118.31  3.000
 2TE  C19   C5   S1    120.33  3.000
 2TE  C16   C5   S1    121.35  3.000
 2TE  H19   C19  C18   119.53  3.000
 2TE  H19   C19  C5    121.42  3.000
 2TE  C18   C19  C5    119.04  3.000
 2TE  H18   C18  C17   120.38  3.000
 2TE  H18   C18  C19   120.94  3.000
 2TE  C17   C18  C19   118.68  3.000
 2TE  N3    C17  N4    117.31  3.000
 2TE  N4    C17  C18   120.78  3.000
 2TE  N3    C17  C18   121.90  3.000
 2TE  HN4A  N4   HN4   117.38  3.000
 2TE  HN4A  N4   C17   119.47  3.000
 2TE  HN4   N4   C17   120.81  3.000
 2TE  C16   N3   C17   118.73  3.000
 2TE  H16   C16  N3    115.92  3.000
 2TE  H16   C16  C5    120.74  3.000
 2TE  N3    C16  C5    123.33  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
 2TE  CONST_01  C6    C11  C10  C9      0.00   0.0  0
 2TE  CONST_02  C6    C7   C8   C9      0.00   0.0  0
 2TE  CONST_03  C7    C8   C9   C10     0.00   0.0  0
 2TE  CONST_04  C7    C6   C11  C10     0.00   0.0  0
 2TE  CONST_05  C8    C9   C10  C11     0.00   0.0  0
 2TE  CONST_06  C8    C7   C6   C11     0.00   0.0  0
 2TE  CONST_07  C17   N3   C16  C5      0.00   0.0  0
 2TE  CONST_08  C17   C18  C19  C5      0.00   0.0  0
 2TE  CONST_09  N3    C16  C5   C19     0.00   0.0  0
 2TE  CONST_10  N3    C17  C18  C19     0.00   0.0  0
 2TE  CONST_11  C16   C5   C19  C18     0.00   0.0  0
 2TE  CONST_12  C16   N3   C17  C18     0.00   0.0  0
 2TE  CONST_13  N1    C6   C11  C10   180.00   0.0  0
 2TE  CONST_14  N1    C6   C7   C8    180.00   0.0  0
 2TE  CONST_15  C11   C10  C9   C12   180.00   0.0  0
 2TE  CONST_16  C7    C8   C9   C12   180.00   0.0  0
 2TE  CONST_17  N3    C16  C5   S1    180.00   0.0  0
 2TE  CONST_18  C18   C19  C5   S1    180.00   0.0  0
 2TE  CONST_19  N4    C17  C18  C19   180.00   0.0  0
 2TE  CONST_20  C16   N3   C17  N4    180.00   0.0  0
 2TE  CONST_21  H11   C11  C10  C9    180.00   0.0  0
 2TE  CONST_22  H7    C7   C8   C9    180.00   0.0  0
 2TE  CONST_23  H8    C8   C9   C10   180.00   0.0  0
 2TE  CONST_24  H10   C10  C9   C8    180.00   0.0  0
 2TE  CONST_25  H18   C18  C19  C5    180.00   0.0  0
 2TE  CONST_26  H16   C16  C5   C19   180.00   0.0  0
 2TE  CONST_27  H19   C19  C18  C17   180.00   0.0  0
 2TE  CONST_28  HN4   N4   C17  C18     0.00   0.0  0
 2TE  CONST_29  HN4A  N4   C17  C18   180.00   0.0  0
 2TE  Var_01    C2    N1   C6   C11   171.69  30.0  2
 2TE  Var_02    C4    C1   N1   C6    154.31  30.0  1
 2TE  Var_03    N2    C4   C1   N1     53.92  30.0  1
 2TE  Var_04    C4    N2   C3   C2     52.58  30.0  1
 2TE  Var_05    C1    C4   N2   C3    -52.47  30.0  1
 2TE  Var_06    C5    S1   N2   C3     83.31  30.0  1
 2TE  Var_07    C16   C5   S1   N2   -101.95  30.0  2
 2TE  Var_08    C12   C20  C21  C22  -165.21  30.0  2
 2TE  Var_09    H23   C23  C22  C21    36.68  30.0  3
 2TE  Var_10    H15   C15  C14  C13  -104.92  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
 2TE  chir_01  C12  C9  O3  C24  negativ
 2TE  chir_02  C2   N1  C3  C13  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
 2TE  plan-1  C12   0.020
 2TE  plan-1  C9    0.020
 2TE  plan-1  C10   0.020
 2TE  plan-1  C11   0.020
 2TE  plan-1  C8    0.020
 2TE  plan-1  C7    0.020
 2TE  plan-1  C6    0.020
 2TE  plan-1  N1    0.020
 2TE  plan-1  H10   0.020
 2TE  plan-1  H11   0.020
 2TE  plan-1  H8    0.020
 2TE  plan-1  H7    0.020
 2TE  plan-2  S1    0.020
 2TE  plan-2  C5    0.020
 2TE  plan-2  C19   0.020
 2TE  plan-2  C18   0.020
 2TE  plan-2  C17   0.020
 2TE  plan-2  N4    0.020
 2TE  plan-2  N3    0.020
 2TE  plan-2  C16   0.020
 2TE  plan-2  H19   0.020
 2TE  plan-2  H18   0.020
 2TE  plan-2  H16   0.020
 2TE  plan-3  C17   0.020
 2TE  plan-3  N4    0.020
 2TE  plan-3  HN4   0.020
 2TE  plan-3  HN4A  0.020

