# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 05:18:00 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-2-oxo-ethoxy]-N-methyl-benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CCCCN(C)C(=O)c1c(F)cccc1OCC(=O)N[C@H](CO)Cc2ccccc2
#
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
 LT6  LT6  N-butyl-2-fluoro-6-[2-[[(2S)-1-hydroxy-3-phenyl-propan-2-yl]amino]-2-oxo-ethoxy]-N-methyl-benzamide  ligand  59  30  .  2021-08-12  2021-08-12  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_LT6
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
 LT6  C1    C  CH3   0  -0.661   6.6122  -4.0331  -0.5230
 LT6  N1    N  NT    0  -0.420   2.9516  -0.7012   0.3068
 LT6  O1    O  OH1   0  -0.673  -3.9203  -0.6224  -3.7009
 LT6  C2    C  CH2   0  -0.426   5.1725  -3.6204  -0.7942
 LT6  N2    N  NH1   0  -0.626  -2.5934  -0.1492  -1.2293
 LT6  O2    O  O     0  -0.468  -1.1374  -1.1790   0.1735
 LT6  C3    C  CH2   0  -0.416   4.7932  -2.3233  -0.0902
 LT6  C4    C  CH2   0  -0.298   3.3559  -1.9148  -0.3858
 LT6  O4    O  O     0  -0.491   3.7092   0.6207  -1.3609
 LT6  C5    C  CH3   0  -0.536   2.3181  -0.8829   1.5961
 LT6  C6    C  CR16  0  -0.273  -4.7988   0.1949   3.2176
 LT6  C7    C  CR16  0  -0.239  -4.7195   1.1799   2.2421
 LT6  C8    C  CR16  0  -0.317  -4.7750   0.8344   0.8980
 LT6  C9    C  CR6   0   0.149  -4.9076  -0.4954   0.5052
 LT6  C10   C  CR16  0  -0.302  -4.9858  -1.4742   1.4934
 LT6  C11   C  CR16  0  -0.241  -4.9342  -1.1347   2.8384
 LT6  C12   C  CH2   0  -0.523  -4.9112  -0.8736  -0.9482
 LT6  C13   C  CH1   0  -0.116  -3.5058  -1.2534  -1.4407
 LT6  C14   C  CH2   0  -0.149  -3.4977  -1.6966  -2.8941
 LT6  C15   C  C     0   0.529  -1.5528  -0.1794  -0.3861
 LT6  C16   C  CH2   0  -0.307  -0.9394   1.1852  -0.1161
 LT6  C17   C  CR6   0   0.450   1.2323   1.9853   0.4127
 LT6  C18   C  CR16  0  -0.392   0.7658   3.1894   0.9308
 LT6  C19   C  CR16  0  -0.228   1.6725   4.1004   1.4583
 LT6  C20   C  CR16  0  -0.433   3.0330   3.8423   1.4754
 LT6  C21   C  CR6   0   0.562   3.4628   2.6453   0.9351
 LT6  C22   C  CR6   0  -0.402   2.6026   1.7022   0.4111
 LT6  C23   C  C     0   0.531   3.1388   0.4845  -0.2855
 LT6  H1    H  HCH3  0   0.218   6.7837  -4.1924   0.5431
 LT6  H1A   H  HCH3  0   0.228   6.8679  -4.9580  -1.0408
 LT6  H1B   H  HCH3  0   0.218   7.3112  -3.2642  -0.8571
 LT6  HO1   H  HOH1  0   0.461  -3.8504  -0.8878  -4.6221
 LT6  H2    H  HCH2  0   0.217   5.0211  -3.5051  -1.8718
 LT6  H2A   H  HCH2  0   0.216   4.4952  -4.4190  -0.4762
 LT6  HN2   H  HNH1  0   0.401  -2.8214   0.7245  -1.6785
 LT6  H3    H  HCH2  0   0.218   4.9301  -2.4406   0.9894
 LT6  H3A   H  HCH2  0   0.225   5.4679  -1.5227  -0.4063
 LT6  H4    H  HCH2  0   0.245   2.6706  -2.7089  -0.0798
 LT6  H4A   H  HCH2  0   0.247   3.2187  -1.7789  -1.4587
 LT6  H5    H  HCH3  0   0.254   1.2868  -1.2186   1.4816
 LT6  H5A   H  HCH3  0   0.250   2.8684  -1.6316   2.1661
 LT6  H5B   H  HCH3  0   0.258   2.3268   0.0361   2.1756
 LT6  H7    H  HCR6  0   0.252  -4.6176   2.2197   2.5260
 LT6  H8    H  HCR6  0   0.246  -4.7202   1.6106   0.1439
 LT6  H10   H  HCR6  0   0.245  -5.0923  -2.5147   1.2075
 LT6  H11   H  HCR6  0   0.253  -5.0010  -1.9090   3.5920
 LT6  H12   H  HCH2  0   0.255  -5.5704  -1.7289  -1.1142
 LT6  H12A  H  HCH2  0   0.256  -5.3017  -0.0515  -1.5523
 LT6  H13   H  HCH1  0   0.273  -3.1420  -2.0933  -0.8464
 LT6  H14   H  HCH2  0   0.205  -4.1578  -2.5678  -2.9934
 LT6  H14A  H  HCH2  0   0.216  -2.4841  -2.0244  -3.1539
 LT6  H16   H  HCH2  0   0.262  -1.3113   1.5100   0.8634
 LT6  H16A  H  HCH2  0   0.259  -1.2434   1.9354  -0.8528
 LT6  H18   H  HCR6  0   0.288  -0.2860   3.4390   0.9260
 LT6  H19   H  HCR6  0   0.277   1.3039   5.0330   1.8631
 LT6  H20   H  HCR6  0   0.280   3.7404   4.5493   1.8866
 LT6  F1    F  F     0  -0.303   4.7739   2.3652   0.9348
 LT6  O3    O  O2    0  -0.457   0.4575   1.0227  -0.1120
 LT6  H6    H  HCR6  0   0.252  -4.7592   0.4604   4.2663

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
 LT6  C1   C2    single    1.522  0.020  1.522
 LT6  C1   H1    single    0.970  0.020  1.090
 LT6  C1   H1A   single    0.970  0.020  1.090
 LT6  C1   H1B   single    0.970  0.020  1.090
 LT6  C21  F1    single    1.341  0.020  1.341
 LT6  C4   N1    single    1.455  0.020  1.455
 LT6  N1   C23   single    1.339  0.020  1.339
 LT6  N1   C5    single    1.448  0.020  1.448
 LT6  O1   C14   single    1.408  0.020  1.408
 LT6  O1   HO1   single    0.850  0.020  0.980
 LT6  C2   C3    single    1.524  0.020  1.524
 LT6  C2   H2    single    0.970  0.020  1.090
 LT6  C2   H2A   single    0.970  0.020  1.090
 LT6  C15  N2    single    1.340  0.020  1.340
 LT6  N2   C13   single    1.448  0.020  1.448
 LT6  N2   HN2   single    0.860  0.020  1.020
 LT6  O2   C15   double    1.219  0.020  1.219
 LT6  C3   C4    single    1.523  0.020  1.523
 LT6  C3   H3    single    0.970  0.020  1.090
 LT6  C3   H3A   single    0.970  0.020  1.090
 LT6  C16  O3    single    1.406  0.020  1.406
 LT6  O3   C17   single    1.343  0.020  1.343
 LT6  C4   H4    single    0.970  0.020  1.090
 LT6  C4   H4A   single    0.970  0.020  1.090
 LT6  C23  O4    double    1.225  0.020  1.225
 LT6  C5   H5    single    0.970  0.020  1.090
 LT6  C5   H5A   single    0.970  0.020  1.090
 LT6  C5   H5B   single    0.970  0.020  1.090
 LT6  C7   C6    aromatic  1.389  0.020  1.389
 LT6  C6   C11   aromatic  1.389  0.020  1.389
 LT6  C6   H6    single    0.930  0.020  1.080
 LT6  C8   C7    aromatic  1.389  0.020  1.389
 LT6  C7   H7    single    0.930  0.020  1.080
 LT6  C8   C9    aromatic  1.393  0.020  1.393
 LT6  C8   H8    single    0.930  0.020  1.080
 LT6  C12  C9    single    1.502  0.020  1.502
 LT6  C9   C10   aromatic  1.393  0.020  1.393
 LT6  C10  C11   aromatic  1.388  0.020  1.388
 LT6  C10  H10   single    0.930  0.020  1.080
 LT6  C11  H11   single    0.930  0.020  1.080
 LT6  C13  C12   single    1.537  0.020  1.537
 LT6  C12  H12   single    0.970  0.020  1.090
 LT6  C12  H12A  single    0.970  0.020  1.090
 LT6  C13  C14   single    1.519  0.020  1.519
 LT6  C13  H13   single    0.970  0.020  1.090
 LT6  C14  H14   single    0.970  0.020  1.090
 LT6  C14  H14A  single    0.970  0.020  1.090
 LT6  C16  C15   single    1.520  0.020  1.520
 LT6  C16  H16   single    0.970  0.020  1.090
 LT6  C16  H16A  single    0.970  0.020  1.090
 LT6  C18  C17   aromatic  1.391  0.020  1.391
 LT6  C17  C22   aromatic  1.399  0.020  1.399
 LT6  C18  C19   aromatic  1.389  0.020  1.389
 LT6  C18  H18   single    0.930  0.020  1.080
 LT6  C19  C20   aromatic  1.385  0.020  1.385
 LT6  C19  H19   single    0.930  0.020  1.080
 LT6  C20  C21   aromatic  1.382  0.020  1.382
 LT6  C20  H20   single    0.930  0.020  1.080
 LT6  C22  C21   aromatic  1.380  0.020  1.380
 LT6  C22  C23   single    1.502  0.020  1.502

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
 LT6  H1B   C1   H1A  107.58  3.000
 LT6  H1B   C1   H1   107.53  3.000
 LT6  H1A   C1   H1   107.65  3.000
 LT6  H1B   C1   C2   111.11  3.000
 LT6  H1A   C1   C2   111.54  3.000
 LT6  H1    C1   C2   111.24  3.000
 LT6  C23   N1   C5   124.49  3.000
 LT6  C5    N1   C4   116.16  3.000
 LT6  C23   N1   C4   119.31  3.000
 LT6  HO1   O1   C14  108.46  3.000
 LT6  H2A   C2   H2   106.11  3.000
 LT6  H2A   C2   C3   109.44  3.000
 LT6  H2    C2   C3   109.31  3.000
 LT6  H2A   C2   C1   109.63  3.000
 LT6  H2    C2   C1   109.57  3.000
 LT6  C3    C2   C1   112.58  3.000
 LT6  HN2   N2   C15  118.39  3.000
 LT6  HN2   N2   C13  116.94  3.000
 LT6  C15   N2   C13  124.35  3.000
 LT6  H3A   C3   H3   106.64  3.000
 LT6  H3A   C3   C4   109.26  3.000
 LT6  H3    C3   C4   109.77  3.000
 LT6  H3A   C3   C2   109.64  3.000
 LT6  H3    C3   C2   109.47  3.000
 LT6  C4    C3   C2   111.93  3.000
 LT6  H4A   C4   H4   106.70  3.000
 LT6  H4A   C4   C3   110.07  3.000
 LT6  H4    C4   C3   110.03  3.000
 LT6  H4A   C4   N1   109.24  3.000
 LT6  H4    C4   N1   107.38  3.000
 LT6  C3    C4   N1   113.18  3.000
 LT6  H5B   C5   H5A  107.34  3.000
 LT6  H5B   C5   H5   108.90  3.000
 LT6  H5A   C5   H5   108.72  3.000
 LT6  H5B   C5   N1   111.43  3.000
 LT6  H5A   C5   N1   109.33  3.000
 LT6  H5    C5   N1   111.03  3.000
 LT6  H6    C6   C11  120.18  3.000
 LT6  H6    C6   C7   120.30  3.000
 LT6  C11   C6   C7   119.52  3.000
 LT6  H7    C7   C8   119.76  3.000
 LT6  H7    C7   C6   120.16  3.000
 LT6  C8    C7   C6   120.07  3.000
 LT6  H8    C8   C9   119.50  3.000
 LT6  H8    C8   C7   119.56  3.000
 LT6  C9    C8   C7   120.95  3.000
 LT6  C12   C9   C10  120.63  3.000
 LT6  C10   C9   C8   118.42  3.000
 LT6  C12   C9   C8   120.90  3.000
 LT6  H10   C10  C11  119.59  3.000
 LT6  H10   C10  C9   119.51  3.000
 LT6  C11   C10  C9   120.89  3.000
 LT6  H11   C11  C10  119.82  3.000
 LT6  H11   C11  C6   120.04  3.000
 LT6  C10   C11  C6   120.14  3.000
 LT6  H12A  C12  H12  106.83  3.000
 LT6  H12A  C12  C13  109.61  3.000
 LT6  H12   C12  C13  108.04  3.000
 LT6  H12A  C12  C9   110.28  3.000
 LT6  H12   C12  C9   110.22  3.000
 LT6  C13   C12  C9   111.73  3.000
 LT6  H13   C13  C14  107.14  3.000
 LT6  H13   C13  C12  108.69  3.000
 LT6  C14   C13  C12  112.55  3.000
 LT6  H13   C13  N2   107.30  3.000
 LT6  C14   C13  N2   111.03  3.000
 LT6  C12   C13  N2   109.93  3.000
 LT6  H14A  C14  H14  107.29  3.000
 LT6  H14A  C14  C13  108.59  3.000
 LT6  H14   C14  C13  108.35  3.000
 LT6  H14A  C14  O1   111.69  3.000
 LT6  H14   C14  O1   111.91  3.000
 LT6  C13   C14  O1   108.90  3.000
 LT6  C16   C15  O2   121.14  3.000
 LT6  C16   C15  N2   113.89  3.000
 LT6  O2    C15  N2   124.91  3.000
 LT6  H16A  C16  H16  107.69  3.000
 LT6  H16A  C16  C15  112.56  3.000
 LT6  H16   C16  C15  106.71  3.000
 LT6  H16A  C16  O3   110.92  3.000
 LT6  H16   C16  O3   111.62  3.000
 LT6  C15   C16  O3   107.31  3.000
 LT6  C22   C17  C18  120.26  3.000
 LT6  C22   C17  O3   114.81  3.000
 LT6  C18   C17  O3   124.93  3.000
 LT6  H18   C18  C19  119.03  3.000
 LT6  H18   C18  C17  121.63  3.000
 LT6  C19   C18  C17  119.34  3.000
 LT6  H19   C19  C20  119.40  3.000
 LT6  H19   C19  C18  119.03  3.000
 LT6  C20   C19  C18  121.57  3.000
 LT6  H20   C20  C21  120.77  3.000
 LT6  H20   C20  C19  121.70  3.000
 LT6  C21   C20  C19  117.53  3.000
 LT6  C22   C21  C20  123.14  3.000
 LT6  C22   C21  F1   117.83  3.000
 LT6  C20   C21  F1   119.03  3.000
 LT6  C23   C22  C21  120.51  3.000
 LT6  C23   C22  C17  120.95  3.000
 LT6  C21   C22  C17  118.15  3.000
 LT6  C22   C23  O4   118.90  3.000
 LT6  C22   C23  N1   117.59  3.000
 LT6  O4    C23  N1   123.51  3.000
 LT6  C17   O3   C16  119.44  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
 LT6  CONST_01  C9   C8   C7   C6      0.00   0.0  0
 LT6  CONST_02  C9   C10  C11  C6      0.00   0.0  0
 LT6  CONST_03  C10  C11  C6   C7      0.00   0.0  0
 LT6  CONST_04  C10  C9   C8   C7      0.00   0.0  0
 LT6  CONST_05  C11  C6   C7   C8      0.00   0.0  0
 LT6  CONST_06  C11  C10  C9   C8      0.00   0.0  0
 LT6  CONST_07  C20  C19  C18  C17     0.00   0.0  0
 LT6  CONST_08  C20  C21  C22  C17     0.00   0.0  0
 LT6  CONST_09  C21  C22  C17  C18     0.00   0.0  0
 LT6  CONST_10  C21  C20  C19  C18     0.00   0.0  0
 LT6  CONST_11  C22  C17  C18  C19     0.00   0.0  0
 LT6  CONST_12  C22  C21  C20  C19     0.00   0.0  0
 LT6  CONST_13  C19  C20  C21  F1    180.00   0.0  0
 LT6  CONST_14  C17  C22  C21  F1    180.00   0.0  0
 LT6  CONST_15  C19  C18  C17  O3    180.00   0.0  0
 LT6  CONST_16  C21  C22  C17  O3    180.00   0.0  0
 LT6  CONST_17  C12  C9   C8   C7    180.00   0.0  0
 LT6  CONST_18  C12  C9   C10  C11   180.00   0.0  0
 LT6  CONST_19  C23  C22  C17  C18   180.00   0.0  0
 LT6  CONST_20  C23  C22  C21  C20   180.00   0.0  0
 LT6  CONST_21  H8   C8   C7   C6    180.00   0.0  0
 LT6  CONST_22  H10  C10  C11  C6    180.00   0.0  0
 LT6  CONST_23  H11  C11  C6   C7    180.00   0.0  0
 LT6  CONST_24  H6   C6   C7   C8    180.00   0.0  0
 LT6  CONST_25  H7   C7   C8   C9    180.00   0.0  0
 LT6  CONST_26  H19  C19  C18  C17   180.00   0.0  0
 LT6  CONST_27  H20  C20  C19  C18   180.00   0.0  0
 LT6  CONST_28  H18  C18  C19  C20   180.00   0.0  0
 LT6  CONST_29  C22  C23  N1   C4    180.00   0.0  0
 LT6  CONST_30  C22  C23  N1   C5      0.00   0.0  0
 LT6  CONST_31  C13  N2   C15  O2      0.00   0.0  0
 LT6  CONST_32  O4   C23  N1   C4      0.00   0.0  0
 LT6  CONST_33  C5   N1   C23  O4    180.00   0.0  0
 LT6  CONST_34  C16  C15  N2   C13   180.00   0.0  0
 LT6  CONST_35  HN2  N2   C15  O2    180.00   0.0  0
 LT6  Var_01    C17  C22  C23  N1    -75.03  30.0  2
 LT6  Var_02    C13  C12  C9   C8     93.54  30.0  2
 LT6  Var_03    C18  C17  O3   C16    -2.29  30.0  2
 LT6  Var_04    H16  C16  O3   C17   -47.52  30.0  1
 LT6  Var_05    C4   C3   C2   C1    179.27  30.0  3
 LT6  Var_06    C2   C3   C4   N1    178.18  30.0  1
 LT6  Var_07    O3   C16  C15  N2   -138.67  30.0  1
 LT6  Var_08    C23  N1   C4   C3     89.91  30.0  3
 LT6  Var_09    H1   C1   C2   C3     60.26  30.0  3
 LT6  Var_10    H5   C5   N1   C4    -76.04  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
 LT6  chir_01  C13  N2  C12  C14  negativ

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
 LT6  plan-1  C6   0.020
 LT6  plan-1  C7   0.020
 LT6  plan-1  C8   0.020
 LT6  plan-1  C9   0.020
 LT6  plan-1  C10  0.020
 LT6  plan-1  C11  0.020
 LT6  plan-1  C12  0.020
 LT6  plan-1  H7   0.020
 LT6  plan-1  H8   0.020
 LT6  plan-1  H10  0.020
 LT6  plan-1  H11  0.020
 LT6  plan-1  H6   0.020
 LT6  plan-2  C17  0.020
 LT6  plan-2  C18  0.020
 LT6  plan-2  C19  0.020
 LT6  plan-2  C20  0.020
 LT6  plan-2  C21  0.020
 LT6  plan-2  C22  0.020
 LT6  plan-2  C23  0.020
 LT6  plan-2  H18  0.020
 LT6  plan-2  H19  0.020
 LT6  plan-2  H20  0.020
 LT6  plan-2  F1   0.020
 LT6  plan-2  O3   0.020
 LT6  plan-3  N2   0.020
 LT6  plan-3  O2   0.020
 LT6  plan-3  C13  0.020
 LT6  plan-3  C15  0.020
 LT6  plan-3  C16  0.020
 LT6  plan-3  HN2  0.020
 LT6  plan-4  N1   0.020
 LT6  plan-4  C4   0.020
 LT6  plan-4  O4   0.020
 LT6  plan-4  C5   0.020
 LT6  plan-4  C22  0.020
 LT6  plan-4  C23  0.020

