# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Apr 25 12:58:09 2020
#   Inital geometry file: a 162 line input string
#   Ligand name: N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)C[C@H](N[C@@H](c1ccc(cc1)c2ccc(cc2)[S](N)(=O)=O)C(F)(F)F)C(=O)NCCN
#
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
 NFT  NFT  N-(2-aminoethyl)-N~2~-[(1S)-2,2,2-trifluoro-1-(4'-sulfamoylbiphenyl-4-yl)ethyl]-L-leucinamide  ligand  62  33  .  2021-08-15  2021-08-15  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_NFT
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
 NFT  C46   C  CR6   0   0.103   4.9802  -4.8233   1.7725
 NFT  C08   C  CR16  0  -0.291   3.3167  -3.2616   2.7894
 NFT  C09   C  CR6   0   0.081   3.6195  -4.2618   1.8638
 NFT  C10   C  CR16  0  -0.293   2.6032  -4.7175   1.0262
 NFT  C11   C  CR16  0  -0.277   1.3233  -4.1941   1.1187
 NFT  C07   C  CR16  0  -0.258   2.0387  -2.7367   2.8779
 NFT  C06   C  CR6   0   0.071   1.0253  -3.2040   2.0454
 NFT  C15   C  CH1   0  -0.341  -0.3811  -2.6544   2.1358
 NFT  C16   C  CT    0   1.016  -1.1154  -3.3396   3.2822
 NFT  F35   F  F     0  -0.302  -1.1556  -4.6640   3.1039
 NFT  F36   F  F     0  -0.300  -0.5469  -3.1168   4.4700
 NFT  F37   F  F     0  -0.310  -2.3862  -2.9183   3.3751
 NFT  N26   N  NH1   0  -0.635   1.8673   1.1761   2.0084
 NFT  C41   C  CH2   0  -0.299   2.4113   2.3518   2.6491
 NFT  N24   N  NH1   0  -0.624  -0.3758  -1.2289   2.3762
 NFT  C17   C  CH1   0  -0.219   0.1976  -0.4283   1.2949
 NFT  C18   C  CH2   0  -0.439  -0.7398  -0.2672   0.0958
 NFT  C19   C  CH1   0  -0.233  -0.1607   0.3971  -1.1607
 NFT  C20   C  CH3   0  -0.665   1.1241  -0.2799  -1.6319
 NFT  C21   C  CH3   0  -0.662   0.0388   1.9055  -1.0343
 NFT  C22   C  C     0   0.584   0.5565   0.9020   1.9420
 NFT  O23   O  O     0  -0.498  -0.3126   1.6408   2.3834
 NFT  C47   C  CR16  0  -0.298   5.7449  -5.0293   2.9200
 NFT  C48   C  CR16  0  -0.220   7.0174  -5.5728   2.8422
 NFT  C50   C  CR6   0  -0.213   7.5341  -5.9098   1.6012
 NFT  C51   C  CR16  0  -0.206   6.7947  -5.7118   0.4417
 NFT  C52   C  CR16  0  -0.299   5.5256  -5.1724   0.5338
 NFT  S60   S  S     0   1.365   9.1495  -6.6225   1.4773
 NFT  N63   N  NC2   0  -0.889  10.0438  -5.3634   0.8976
 NFT  O61   O  OS    0  -0.651   9.5627  -7.0080   2.8189
 NFT  O62   O  OS    0  -0.665   9.1385  -7.6271   0.4242
 NFT  C44   C  CH2   0  -0.281   2.6756   2.1392   4.1352
 NFT  N45   N  NH2   0  -0.801   3.2470   3.3460   4.7086
 NFT  H08   H  HCR6  0   0.260   4.0921  -2.8675   3.4343
 NFT  H10   H  HCR6  0   0.262   2.8001  -5.5008   0.3051
 NFT  H11   H  HCR6  0   0.261   0.5505  -4.5638   0.4559
 NFT  H07   H  HCR6  0   0.263   1.8390  -1.9409   3.5837
 NFT  H15   H  HCH1  0   0.283  -0.9203  -2.9523   1.2221
 NFT  HN26  H  HNH1  0   0.397   2.5196   0.4932   1.6597
 NFT  H411  H  HCH2  0   0.240   1.7189   3.1830   2.5040
 NFT  H412  H  HCH2  0   0.250   3.3416   2.6145   2.1453
 NFT  HN24  H  HNH1  0   0.366  -1.3117  -0.8890   2.5658
 NFT  H17   H  HCH1  0   0.255   1.1099  -0.9327   0.9667
 NFT  H181  H  HCH2  0   0.232  -1.6351   0.2735   0.4172
 NFT  H182  H  HCH2  0   0.242  -1.0763  -1.2679  -0.1919
 NFT  H19   H  HCH1  0   0.228  -0.9149   0.2423  -1.9394
 NFT  H201  H  HCH3  0   0.235   1.4113   0.0829  -2.6198
 NFT  H202  H  HCH3  0   0.227   1.0101  -1.3640  -1.6975
 NFT  H203  H  HCH3  0   0.211   1.9602  -0.0712  -0.9601
 NFT  H211  H  HCH3  0   0.217   0.8619   2.1581  -0.3648
 NFT  H212  H  HCH3  0   0.230   0.2774   2.3377  -2.0080
 NFT  H213  H  HCH3  0   0.226  -0.8590   2.4024  -0.6641
 NFT  H47   H  HCR6  0   0.270   5.3391  -4.7888   3.8938
 NFT  H48   H  HCR6  0   0.284   7.5844  -5.7386   3.7475
 NFT  H51   H  HCR6  0   0.286   7.1983  -5.9657  -0.5294
 NFT  H52   H  HCR6  0   0.270   4.9614  -5.0036  -0.3742
 NFT  H631  H  HNC2  0   0.418  10.4351  -4.7773   1.6266
 NFT  H632  H  HNC2  0   0.420  10.7642  -5.6747   0.2549
 NFT  H441  H  HCH2  0   0.220   3.3967   1.3263   4.2505
 NFT  H442  H  HCH2  0   0.202   1.7473   1.8076   4.6193
 NFT  H451  H  HNH2  0   0.352   3.4952   3.1778   5.6746
 NFT  H452  H  HNH2  0   0.342   2.5450   4.0756   4.7304

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
 NFT  C46  C09   single    1.475  0.020  1.475
 NFT  C46  C47   aromatic  1.394  0.020  1.394
 NFT  C46  C52   aromatic  1.398  0.020  1.398
 NFT  C08  C07   aromatic  1.384  0.020  1.384
 NFT  C08  C09   aromatic  1.396  0.020  1.396
 NFT  C08  H08   single    0.930  0.020  1.080
 NFT  C09  C10   aromatic  1.394  0.020  1.394
 NFT  C10  C11   aromatic  1.386  0.020  1.386
 NFT  C10  H10   single    0.930  0.020  1.080
 NFT  C11  C06   aromatic  1.389  0.020  1.389
 NFT  C11  H11   single    0.930  0.020  1.080
 NFT  C07  C06   aromatic  1.392  0.020  1.392
 NFT  C07  H07   single    0.930  0.020  1.080
 NFT  C06  C15   single    1.513  0.020  1.513
 NFT  C15  C16   single    1.524  0.020  1.524
 NFT  C15  N24   single    1.446  0.020  1.446
 NFT  C15  H15   single    0.970  0.020  1.090
 NFT  C16  F35   single    1.337  0.020  1.337
 NFT  C16  F37   single    1.342  0.020  1.342
 NFT  C16  F36   single    1.336  0.020  1.336
 NFT  N26  C41   single    1.445  0.020  1.445
 NFT  N26  C22   single    1.341  0.020  1.341
 NFT  N26  HN26  single    0.860  0.020  1.020
 NFT  C41  C44   single    1.524  0.020  1.524
 NFT  C41  H411  single    0.970  0.020  1.090
 NFT  C41  H412  single    0.970  0.020  1.090
 NFT  N24  C17   single    1.463  0.020  1.463
 NFT  N24  HN24  single    0.890  0.020  1.040
 NFT  C17  C22   single    1.522  0.020  1.522
 NFT  C17  C18   single    1.530  0.020  1.530
 NFT  C17  H17   single    0.970  0.020  1.090
 NFT  C18  C19   single    1.535  0.020  1.535
 NFT  C18  H181  single    0.970  0.020  1.090
 NFT  C18  H182  single    0.970  0.020  1.090
 NFT  C19  C20   single    1.527  0.020  1.527
 NFT  C19  C21   single    1.527  0.020  1.527
 NFT  C19  H19   single    0.970  0.020  1.090
 NFT  C20  H201  single    0.970  0.020  1.090
 NFT  C20  H202  single    0.970  0.020  1.090
 NFT  C20  H203  single    0.970  0.020  1.090
 NFT  C21  H211  single    0.970  0.020  1.090
 NFT  C21  H212  single    0.970  0.020  1.090
 NFT  C21  H213  single    0.970  0.020  1.090
 NFT  C22  O23   double    1.223  0.020  1.223
 NFT  C47  C48   aromatic  1.386  0.020  1.386
 NFT  C47  H47   single    0.930  0.020  1.080
 NFT  C48  C50   aromatic  1.386  0.020  1.386
 NFT  C48  H48   single    0.930  0.020  1.080
 NFT  C50  C51   aromatic  1.389  0.020  1.389
 NFT  C50  S60   single    1.770  0.020  1.770
 NFT  C51  C52   aromatic  1.382  0.020  1.382
 NFT  C51  H51   single    0.930  0.020  1.080
 NFT  C52  H52   single    0.930  0.020  1.080
 NFT  S60  O62   double    1.455  0.020  1.455
 NFT  S60  O61   double    1.456  0.020  1.456
 NFT  S60  N63   single    1.650  0.020  1.650
 NFT  N63  H631  single    0.890  0.020  1.040
 NFT  N63  H632  single    0.890  0.020  1.040
 NFT  C44  N45   single    1.453  0.020  1.453
 NFT  C44  H441  single    0.970  0.020  1.090
 NFT  C44  H442  single    0.970  0.020  1.090
 NFT  N45  H451  single    0.890  0.020  1.040
 NFT  N45  H452  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
 NFT  C52   C46  C47   118.58  3.000
 NFT  C52   C46  C09   120.66  3.000
 NFT  C47   C46  C09   120.75  3.000
 NFT  H08   C08  C07   119.02  3.000
 NFT  H08   C08  C09   120.02  3.000
 NFT  C07   C08  C09   120.95  3.000
 NFT  C10   C09  C08   118.33  3.000
 NFT  C10   C09  C46   120.74  3.000
 NFT  C08   C09  C46   120.93  3.000
 NFT  H10   C10  C11   119.05  3.000
 NFT  H10   C10  C09   120.28  3.000
 NFT  C11   C10  C09   120.66  3.000
 NFT  H11   C11  C06   119.91  3.000
 NFT  H11   C11  C10   119.29  3.000
 NFT  C06   C11  C10   120.80  3.000
 NFT  H07   C07  C06   120.16  3.000
 NFT  H07   C07  C08   119.39  3.000
 NFT  C06   C07  C08   120.43  3.000
 NFT  C15   C06  C07   121.27  3.000
 NFT  C15   C06  C11   119.90  3.000
 NFT  C07   C06  C11   118.83  3.000
 NFT  H15   C15  N24   113.97  3.000
 NFT  H15   C15  C16   105.45  3.000
 NFT  N24   C15  C16   108.67  3.000
 NFT  H15   C15  C06   107.88  3.000
 NFT  N24   C15  C06   111.39  3.000
 NFT  C16   C15  C06   109.24  3.000
 NFT  F37   C16  F36   106.81  3.000
 NFT  F36   C16  F35   107.26  3.000
 NFT  F37   C16  F35   106.96  3.000
 NFT  F36   C16  C15   112.88  3.000
 NFT  F37   C16  C15   111.54  3.000
 NFT  F35   C16  C15   111.07  3.000
 NFT  HN26  N26  C22   118.53  3.000
 NFT  HN26  N26  C41   117.48  3.000
 NFT  C22   N26  C41   123.79  3.000
 NFT  H412  C41  H411  107.24  3.000
 NFT  H412  C41  C44   109.64  3.000
 NFT  H411  C41  C44   110.23  3.000
 NFT  H412  C41  N26   108.20  3.000
 NFT  H411  C41  N26   108.77  3.000
 NFT  C44   C41  N26   112.59  3.000
 NFT  HN24  N24  C17   108.47  3.000
 NFT  HN24  N24  C15   111.00  3.000
 NFT  C17   N24  C15   114.73  3.000
 NFT  H17   C17  C22   109.52  3.000
 NFT  H17   C17  C18   108.94  3.000
 NFT  C22   C17  C18   112.68  3.000
 NFT  H17   C17  N24   107.26  3.000
 NFT  C18   C17  N24   113.37  3.000
 NFT  C22   C17  N24   104.86  3.000
 NFT  H182  C18  H181  106.11  3.000
 NFT  H182  C18  C19   107.26  3.000
 NFT  H181  C18  C19   109.59  3.000
 NFT  H182  C18  C17   107.35  3.000
 NFT  H181  C18  C17   108.85  3.000
 NFT  C19   C18  C17   117.12  3.000
 NFT  H19   C19  C21   106.77  3.000
 NFT  H19   C19  C20   107.30  3.000
 NFT  C21   C19  C20   110.71  3.000
 NFT  H19   C19  C18   105.14  3.000
 NFT  C21   C19  C18   114.16  3.000
 NFT  C20   C19  C18   112.22  3.000
 NFT  H203  C20  H202  107.84  3.000
 NFT  H203  C20  H201  106.97  3.000
 NFT  H202  C20  H201  107.65  3.000
 NFT  H203  C20  C19   111.68  3.000
 NFT  H202  C20  C19   111.77  3.000
 NFT  H201  C20  C19   110.71  3.000
 NFT  H213  C21  H212  107.59  3.000
 NFT  H213  C21  H211  107.90  3.000
 NFT  H212  C21  H211  106.91  3.000
 NFT  H213  C21  C19   111.75  3.000
 NFT  H212  C21  C19   110.24  3.000
 NFT  H211  C21  C19   112.23  3.000
 NFT  O23   C22  C17   120.91  3.000
 NFT  O23   C22  N26   123.60  3.000
 NFT  C17   C22  N26   115.48  3.000
 NFT  H47   C47  C48   118.82  3.000
 NFT  H47   C47  C46   120.14  3.000
 NFT  C48   C47  C46   121.02  3.000
 NFT  H48   C48  C50   121.14  3.000
 NFT  H48   C48  C47   119.65  3.000
 NFT  C50   C48  C47   119.21  3.000
 NFT  S60   C50  C51   118.99  3.000
 NFT  S60   C50  C48   120.06  3.000
 NFT  C51   C50  C48   120.95  3.000
 NFT  H51   C51  C52   119.60  3.000
 NFT  H51   C51  C50   121.14  3.000
 NFT  C52   C51  C50   119.25  3.000
 NFT  H52   C52  C51   118.92  3.000
 NFT  H52   C52  C46   120.08  3.000
 NFT  C51   C52  C46   120.99  3.000
 NFT  O62   S60  O61   119.09  3.000
 NFT  O61   S60  N63   111.85  3.000
 NFT  O62   S60  N63   106.06  3.000
 NFT  N63   S60  C50   102.24  3.000
 NFT  O61   S60  C50   107.53  3.000
 NFT  O62   S60  C50   108.76  3.000
 NFT  H632  N63  H631  111.03  3.000
 NFT  H632  N63  S60   111.93  3.000
 NFT  H631  N63  S60   113.43  3.000
 NFT  H442  C44  H441  106.66  3.000
 NFT  H442  C44  N45   114.15  3.000
 NFT  H441  C44  N45   108.46  3.000
 NFT  H442  C44  C41   108.98  3.000
 NFT  H441  C44  C41   108.73  3.000
 NFT  N45   C44  C41   109.70  3.000
 NFT  H452  N45  H451  105.62  3.000
 NFT  H452  N45  C44   109.52  3.000
 NFT  H451  N45  C44   109.58  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
 NFT  CONST_01  C07   C08  C09  C46   180.00   0.0  0
 NFT  CONST_02  C11   C10  C09  C46   180.00   0.0  0
 NFT  CONST_03  C50   C48  C47  C46     0.00   0.0  0
 NFT  CONST_04  C50   C51  C52  C46     0.00   0.0  0
 NFT  CONST_05  C11   C06  C07  C08     0.00   0.0  0
 NFT  CONST_08  C11   C10  C09  C08     0.00   0.0  0
 NFT  CONST_09  C48   C47  C46  C09   180.00   0.0  0
 NFT  CONST_10  C51   C52  C46  C09   180.00   0.0  0
 NFT  CONST_11  C06   C07  C08  C09     0.00   0.0  0
 NFT  CONST_12  C06   C11  C10  C09     0.00   0.0  0
 NFT  CONST_15  C07   C08  C09  C10     0.00   0.0  0
 NFT  CONST_16  C07   C06  C11  C10     0.00   0.0  0
 NFT  CONST_17  C51   C52  C46  C47     0.00   0.0  0
 NFT  CONST_18  C51   C50  C48  C47     0.00   0.0  0
 NFT  CONST_19  C52   C46  C47  C48     0.00   0.0  0
 NFT  CONST_20  C52   C51  C50  C48     0.00   0.0  0
 NFT  CONST_21  C15   C06  C07  C08   180.00   0.0  0
 NFT  CONST_22  C15   C06  C11  C10   180.00   0.0  0
 NFT  CONST_23  S60   C50  C48  C47   180.00   0.0  0
 NFT  CONST_24  S60   C50  C51  C52   180.00   0.0  0
 NFT  CONST_25  H08   C08  C09  C46     0.00   0.0  0
 NFT  CONST_26  H10   C10  C09  C46     0.00   0.0  0
 NFT  CONST_27  H48   C48  C47  C46   180.00   0.0  0
 NFT  CONST_28  H51   C51  C52  C46   180.00   0.0  0
 NFT  CONST_29  H47   C47  C46  C09     0.00   0.0  0
 NFT  CONST_30  H52   C52  C46  C09     0.00   0.0  0
 NFT  CONST_31  H07   C07  C08  C09   180.00   0.0  0
 NFT  CONST_32  H11   C11  C10  C09   180.00   0.0  0
 NFT  CONST_33  C17   C22  N26  C41   180.00   0.0  0
 NFT  CONST_34  O23   C22  N26  C41     0.00   0.0  0
 NFT  CONST_35  HN26  N26  C22  C17     0.00   0.0  0
 NFT  Var_01    O62   S60  C50  C48   142.69  30.0  2
 NFT  Var_02    H631  N63  S60  C50    89.03  30.0  3
 NFT  Var_03    N45   C44  C41  N26   178.76  30.0  3
 NFT  Var_04    C20   C19  C18  C17    53.28  30.0  3
 NFT  Var_05    C44   C41  N26  C22    88.18  30.0  3
 NFT  Var_06    H451  N45  C44  C41  -175.18  30.0  3
 NFT  Var_07    H201  C20  C19  C18   169.33  30.0  3
 NFT  Var_08    H211  C21  C19  C18    71.19  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
 NFT  chir_01  C15  C06  C16  N24  negativ
 NFT  chir_02  C17  N24  C22  C18  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
 NFT  plan-1  C46   0.020
 NFT  plan-1  C09   0.020
 NFT  plan-1  C47   0.020
 NFT  plan-1  C48   0.020
 NFT  plan-1  C50   0.020
 NFT  plan-1  C51   0.020
 NFT  plan-1  C52   0.020
 NFT  plan-1  S60   0.020
 NFT  plan-1  H47   0.020
 NFT  plan-1  H48   0.020
 NFT  plan-1  H51   0.020
 NFT  plan-1  H52   0.020
 NFT  plan-2  C46   0.020
 NFT  plan-2  C08   0.020
 NFT  plan-2  C09   0.020
 NFT  plan-2  C10   0.020
 NFT  plan-2  C11   0.020
 NFT  plan-2  C07   0.020
 NFT  plan-2  C06   0.020
 NFT  plan-2  C15   0.020
 NFT  plan-2  H08   0.020
 NFT  plan-2  H10   0.020
 NFT  plan-2  H11   0.020
 NFT  plan-2  H07   0.020
 NFT  plan-3  N26   0.020
 NFT  plan-3  C41   0.020
 NFT  plan-3  C17   0.020
 NFT  plan-3  C22   0.020
 NFT  plan-3  O23   0.020
 NFT  plan-3  HN26  0.020

