# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue Apr 14 11:50:52 2020
#   Inital geometry file: a 143 line input string
#   Ligand name: N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@](O)(c1ccc(cc1)C(=O)N(C2CC2)C3CCN(CC3)CC4(CC4)C(N)=O)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
 A49  A49  N-{1-[(1-carbamoylcyclopropyl)methyl]piperidin-4-yl}-N-cyclopropyl-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide  ligand  62  32  .  2022-09-16  2023-02-02
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK (reasonable std)
;

data_comp_A49
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
 A49  O1    O  O     0  -0.505  -3.2026   3.3581   0.5133
 A49  C13   C  C     0   0.530  -2.1979   2.9596  -0.0657
 A49  N1    N  NH2   0  -0.838  -1.8781   1.6613  -0.1643
 A49  C31   C  CT    0  -0.191  -1.2363   3.9177  -0.7193
 A49  C10   C  CH2   0  -0.471  -1.8087   5.2705  -1.0537
 A49  C12   C  CH2   0  -0.462  -0.8920   5.1394   0.1054
 A49  C26   C  CH2   0  -0.267  -0.1988   3.3964  -1.6980
 A49  N2    N  NT    0  -0.456   0.6349   2.3298  -1.1741
 A49  C17   C  CH2   0  -0.285   1.3564   1.5994  -2.2010
 A49  C16   C  CH2   0  -0.446   1.8766   0.2941  -1.6170
 A49  C19   C  CH2   0  -0.293   1.5333   2.7371  -0.1084
 A49  C20   C  CH2   0  -0.423   2.1313   1.5126   0.5699
 A49  C14   C  CH1   0  -0.103   2.8073   0.5969  -0.4463
 A49  N12   N  NT    0  -0.473   3.4852  -0.5678   0.1656
 A49  C15   C  CH1   0  -0.093   4.8904  -0.3242   0.4198
 A49  C25   C  CH2   0  -0.490   6.0307  -1.1034  -0.1575
 A49  C24   C  CH2   0  -0.498   5.7911  -1.0917   1.3311
 A49  C11   C  C     0   0.508   2.9535  -1.8002   0.3261
 A49  O13   O  O     0  -0.481   3.6292  -2.8079   0.4889
 A49  C4    C  CR6   0  -0.086   1.4643  -1.9383   0.3549
 A49  C3    C  CR16  0  -0.247   0.8170  -2.7083  -0.6058
 A49  C2    C  CR16  0  -0.278  -0.5637  -2.7999  -0.6138
 A49  C5    C  CR16  0  -0.243   0.7151  -1.3712   1.3744
 A49  C6    C  CR16  0  -0.309  -0.6684  -1.4789   1.3747
 A49  C1    C  CR6   0   0.092  -1.3315  -2.1565   0.3582
 A49  C7    C  CT    0  -0.029  -2.8579  -2.1700   0.2950
 A49  C9    C  CH3   0  -0.678  -3.3558  -1.9666  -1.1336
 A49  O10   O  OH1   0  -0.655  -3.4363  -1.1347   1.0481
 A49  C8    C  CT    0   1.010  -3.3676  -3.5086   0.8546
 A49  F23   F  F     0  -0.301  -4.6991  -3.5983   0.8126
 A49  F21   F  F     0  -0.298  -2.8797  -4.5542   0.1809
 A49  F22   F  F     0  -0.306  -3.0047  -3.6616   2.1365
 A49  HN1   H  HNH2  0   0.381  -2.4403   0.9690   0.3072
 A49  HN1A  H  HNH2  0   0.410  -0.9454   1.4189  -0.4918
 A49  H10   H  HCH2  0   0.258  -1.4380   5.7479  -1.9528
 A49  H10A  H  HCH2  0   0.261  -2.8607   5.4287  -0.8610
 A49  H12   H  HCH2  0   0.261  -1.3057   5.2104   1.1027
 A49  H12A  H  HCH2  0   0.257   0.1173   5.5214   0.0097
 A49  H26   H  HCH2  0   0.253  -0.7169   3.0027  -2.5770
 A49  H26A  H  HCH2  0   0.219   0.3972   4.2526  -2.0509
 A49  H17   H  HCH2  0   0.250   0.6749   1.3761  -3.0241
 A49  H17A  H  HCH2  0   0.207   2.1830   2.1972  -2.6192
 A49  H16   H  HCH2  0   0.247   1.0061  -0.2820  -1.3124
 A49  H16A  H  HCH2  0   0.248   2.4059  -0.2797  -2.3809
 A49  H19   H  HCH2  0   0.207   2.3319   3.3932  -0.4937
 A49  H19A  H  HCH2  0   0.262   0.9807   3.3132   0.6332
 A49  H20   H  HCH2  0   0.245   2.8475   1.8299   1.3315
 A49  H20A  H  HCH2  0   0.236   1.3267   0.9829   1.0792
 A49  H14   H  HCH1  0   0.255   3.6268   1.1702  -0.8898
 A49  H15   H  HCH1  0   0.276   5.0595   0.7439   0.4674
 A49  H25   H  HCH2  0   0.258   5.8068  -2.0234  -0.6779
 A49  H25A  H  HCH2  0   0.250   6.8661  -0.5468  -0.5627
 A49  H24   H  HCH2  0   0.253   6.4485  -0.4941   1.9501
 A49  H24A  H  HCH2  0   0.265   5.4585  -2.0069   1.7933
 A49  H3    H  HCR6  0   0.267   1.3863  -3.1871  -1.3924
 A49  H2    H  HCR6  0   0.263  -1.0316  -3.3584  -1.4127
 A49  H5    H  HCR6  0   0.279   1.2032  -0.8349   2.1770
 A49  H6    H  HCR6  0   0.255  -1.2026  -0.9916   2.1783
 A49  H9    H  HCH3  0   0.254  -3.0795  -2.7832  -1.7959
 A49  H9A   H  HCH3  0   0.266  -4.4403  -1.8688  -1.1551
 A49  H9B   H  HCH3  0   0.258  -2.9240  -1.0507  -1.5361
 A49  HO10  H  HOH1  0   0.467  -3.2077  -1.1999   1.9828

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
 A49  O1   C13   double    1.226  0.020  1.226
 A49  N1   C13   single    1.341  0.020  1.341
 A49  C13  C31   single    1.507  0.020  1.507
 A49  N1   HN1   single    0.860  0.020  1.020
 A49  N1   HN1A  single    0.860  0.020  1.020
 A49  C12  C31   single    1.514  0.020  1.514
 A49  C26  C31   single    1.519  0.020  1.519
 A49  C31  C10   single    1.507  0.020  1.507
 A49  C12  C10   single    1.484  0.020  1.484
 A49  C10  H10   single    0.970  0.020  1.090
 A49  C10  H10A  single    0.970  0.020  1.090
 A49  C12  H12   single    0.970  0.020  1.090
 A49  C12  H12A  single    0.970  0.020  1.090
 A49  C26  N2    single    1.452  0.020  1.452
 A49  C26  H26   single    0.970  0.020  1.090
 A49  C26  H26A  single    0.970  0.020  1.090
 A49  C19  N2    single    1.452  0.020  1.452
 A49  N2   C17   single    1.452  0.020  1.452
 A49  C17  C16   single    1.522  0.020  1.522
 A49  C17  H17   single    0.970  0.020  1.090
 A49  C17  H17A  single    0.970  0.020  1.090
 A49  C14  C16   single    1.526  0.020  1.526
 A49  C16  H16   single    0.970  0.020  1.090
 A49  C16  H16A  single    0.970  0.020  1.090
 A49  C19  C20   single    1.522  0.020  1.522
 A49  C19  H19   single    0.970  0.020  1.090
 A49  C19  H19A  single    0.970  0.020  1.090
 A49  C20  C14   single    1.526  0.020  1.526
 A49  C20  H20   single    0.970  0.020  1.090
 A49  C20  H20A  single    0.970  0.020  1.090
 A49  C14  N12   single    1.480  0.020  1.480
 A49  C14  H14   single    0.970  0.020  1.090
 A49  N12  C15   single    1.449  0.020  1.449
 A49  N12  C11   single    1.352  0.020  1.352
 A49  C25  C15   single    1.497  0.020  1.497
 A49  C15  C24   single    1.494  0.020  1.494
 A49  C15  H15   single    0.970  0.020  1.090
 A49  C25  C24   single    1.508  0.020  1.508
 A49  C25  H25   single    0.970  0.020  1.090
 A49  C25  H25A  single    0.970  0.020  1.090
 A49  C24  H24   single    0.970  0.020  1.090
 A49  C24  H24A  single    0.970  0.020  1.090
 A49  C4   C11   single    1.496  0.020  1.496
 A49  C11  O13   double    1.224  0.020  1.224
 A49  C5   C4    aromatic  1.386  0.020  1.386
 A49  C4   C3    aromatic  1.391  0.020  1.391
 A49  C2   C3    aromatic  1.384  0.020  1.384
 A49  C3   H3    single    0.930  0.020  1.080
 A49  C1   C2    aromatic  1.396  0.020  1.396
 A49  C2   H2    single    0.930  0.020  1.080
 A49  C6   C5    aromatic  1.388  0.020  1.388
 A49  C5   H5    single    0.930  0.020  1.080
 A49  C6   C1    aromatic  1.390  0.020  1.390
 A49  C6   H6    single    0.930  0.020  1.080
 A49  C7   C1    single    1.528  0.020  1.528
 A49  O10  C7    single    1.405  0.020  1.405
 A49  C8   C7    single    1.538  0.020  1.538
 A49  C7   C9    single    1.527  0.020  1.527
 A49  C9   H9    single    0.970  0.020  1.090
 A49  C9   H9A   single    0.970  0.020  1.090
 A49  C9   H9B   single    0.970  0.020  1.090
 A49  O10  HO10  single    0.850  0.020  0.980
 A49  F21  C8    single    1.336  0.020  1.336
 A49  F23  C8    single    1.335  0.020  1.335
 A49  C8   F22   single    1.341  0.020  1.341

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
 A49  C31   C13  N1   115.57  3.000
 A49  C31   C13  O1   121.41  3.000
 A49  N1    C13  O1   123.01  3.000
 A49  HN1A  N1   HN1  119.84  3.000
 A49  HN1A  N1   C13  118.22  3.000
 A49  HN1   N1   C13  119.82  3.000
 A49  C26   C31  C12  118.22  3.000
 A49  C26   C31  C10  115.14  3.000
 A49  C12   C31  C10   58.84  3.000
 A49  C10   C31  C13  115.14  3.000
 A49  C26   C31  C13  119.82  3.000
 A49  C12   C31  C13  114.97  3.000
 A49  H10A  C10  H10  114.61  3.000
 A49  H10A  C10  C12  118.35  3.000
 A49  H10   C10  C12  118.42  3.000
 A49  H10A  C10  C31  117.49  3.000
 A49  H10   C10  C31  116.73  3.000
 A49  C12   C10  C31   60.82  3.000
 A49  H12A  C12  H12  114.48  3.000
 A49  H12A  C12  C10  118.39  3.000
 A49  H12   C12  C10  118.56  3.000
 A49  H12A  C12  C31  116.64  3.000
 A49  H12   C12  C31  117.92  3.000
 A49  C10   C12  C31   60.34  3.000
 A49  H26A  C26  H26  106.19  3.000
 A49  H26A  C26  N2   112.09  3.000
 A49  H26   C26  N2   107.31  3.000
 A49  H26A  C26  C31  108.02  3.000
 A49  H26   C26  C31  108.54  3.000
 A49  N2    C26  C31  114.33  3.000
 A49  C19   N2   C17  110.65  3.000
 A49  C17   N2   C26  113.56  3.000
 A49  C19   N2   C26  114.46  3.000
 A49  H17A  C17  H17  107.03  3.000
 A49  H17A  C17  C16  110.75  3.000
 A49  H17   C17  C16  109.10  3.000
 A49  H17A  C17  N2   111.59  3.000
 A49  H17   C17  N2   109.03  3.000
 A49  C16   C17  N2   109.27  3.000
 A49  H16A  C16  H16  107.79  3.000
 A49  H16A  C16  C14  110.20  3.000
 A49  H16   C16  C14  112.24  3.000
 A49  H16A  C16  C17  110.36  3.000
 A49  H16   C16  C17  106.76  3.000
 A49  C14   C16  C17  109.43  3.000
 A49  H19A  C19  H19  106.88  3.000
 A49  H19A  C19  C20  108.74  3.000
 A49  H19   C19  C20  110.47  3.000
 A49  H19A  C19  N2   109.52  3.000
 A49  H19   C19  N2   111.00  3.000
 A49  C20   C19  N2   110.15  3.000
 A49  H20A  C20  H20  107.42  3.000
 A49  H20A  C20  C14  110.28  3.000
 A49  H20   C20  C14  110.37  3.000
 A49  H20A  C20  C19  108.02  3.000
 A49  H20   C20  C19  109.54  3.000
 A49  C14   C20  C19  111.10  3.000
 A49  H14   C14  N12  103.69  3.000
 A49  H14   C14  C20  106.70  3.000
 A49  N12   C14  C20  113.57  3.000
 A49  H14   C14  C16  104.47  3.000
 A49  N12   C14  C16  116.13  3.000
 A49  C20   C14  C16  111.09  3.000
 A49  C11   N12  C15  120.94  3.000
 A49  C11   N12  C14  125.90  3.000
 A49  C15   N12  C14  112.61  3.000
 A49  H15   C15  C24  112.71  3.000
 A49  H15   C15  C25  114.31  3.000
 A49  C24   C15  C25   60.56  3.000
 A49  H15   C15  N12  108.98  3.000
 A49  C24   C15  N12  127.27  3.000
 A49  C25   C15  N12  125.71  3.000
 A49  H25A  C25  H25  114.68  3.000
 A49  H25A  C25  C24  119.22  3.000
 A49  H25   C25  C24  116.69  3.000
 A49  H25A  C25  C15  117.68  3.000
 A49  H25   C25  C15  118.11  3.000
 A49  C24   C25  C15   59.61  3.000
 A49  H24A  C24  H24  114.25  3.000
 A49  H24A  C24  C25  117.76  3.000
 A49  H24   C24  C25  118.18  3.000
 A49  H24A  C24  C15  120.79  3.000
 A49  H24   C24  C15  115.55  3.000
 A49  C25   C24  C15   59.83  3.000
 A49  C4    C11  O13  118.09  3.000
 A49  O13   C11  N12  123.31  3.000
 A49  C4    C11  N12  118.56  3.000
 A49  C5    C4   C3   118.87  3.000
 A49  C3    C4   C11  120.07  3.000
 A49  C5    C4   C11  120.95  3.000
 A49  H3    C3   C2   119.42  3.000
 A49  H3    C3   C4   120.13  3.000
 A49  C2    C3   C4   120.33  3.000
 A49  H2    C2   C1   120.97  3.000
 A49  H2    C2   C3   118.05  3.000
 A49  C1    C2   C3   120.95  3.000
 A49  H5    C5   C6   119.22  3.000
 A49  H5    C5   C4   120.30  3.000
 A49  C6    C5   C4   120.48  3.000
 A49  H6    C6   C1   121.84  3.000
 A49  H6    C6   C5   117.25  3.000
 A49  C1    C6   C5   120.89  3.000
 A49  C7    C1   C6   120.75  3.000
 A49  C7    C1   C2   121.11  3.000
 A49  C6    C1   C2   118.13  3.000
 A49  C8    C7   O10  108.06  3.000
 A49  C8    C7   C9   110.39  3.000
 A49  O10   C7   C9   105.62  3.000
 A49  C9    C7   C1   111.31  3.000
 A49  C8    C7   C1   108.89  3.000
 A49  O10   C7   C1   112.50  3.000
 A49  H9B   C9   H9A  108.17  3.000
 A49  H9B   C9   H9   107.79  3.000
 A49  H9A   C9   H9   107.97  3.000
 A49  H9B   C9   C7   109.17  3.000
 A49  H9A   C9   C7   110.81  3.000
 A49  H9    C9   C7   112.78  3.000
 A49  HO10  O10  C7   111.85  3.000
 A49  F22   C8   F21  107.10  3.000
 A49  F22   C8   F23  106.99  3.000
 A49  F21   C8   F23  107.20  3.000
 A49  F22   C8   C7   110.94  3.000
 A49  F23   C8   C7   112.18  3.000
 A49  F21   C8   C7   112.13  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
 A49  CONST_01  C1    C6   C5   C4      0.00   0.0  0
 A49  CONST_02  C1    C2   C3   C4      0.00   0.0  0
 A49  CONST_03  C6    C5   C4   C3      0.00   0.0  0
 A49  CONST_04  C6    C1   C2   C3      0.00   0.0  0
 A49  CONST_05  C5    C4   C3   C2      0.00   0.0  0
 A49  CONST_06  C5    C6   C1   C2      0.00   0.0  0
 A49  CONST_07  C6    C5   C4   C11   180.00   0.0  0
 A49  CONST_08  C2    C3   C4   C11   180.00   0.0  0
 A49  CONST_09  C7    C1   C2   C3    180.00   0.0  0
 A49  CONST_10  C7    C1   C6   C5    180.00   0.0  0
 A49  CONST_11  H6    C6   C5   C4    180.00   0.0  0
 A49  CONST_12  H2    C2   C3   C4    180.00   0.0  0
 A49  CONST_13  H5    C5   C4   C3    180.00   0.0  0
 A49  CONST_14  H3    C3   C4   C5    180.00   0.0  0
 A49  CONST_16  C4    C11  N12  C15   180.00   0.0  0
 A49  CONST_18  O13   C11  N12  C15     0.00   0.0  0
 A49  CONST_19  HN1   N1   C13  C31   180.00   0.0  0
 A49  CONST_20  HN1A  N1   C13  C31     0.00   0.0  0
 A49  Var_01    C14   C20  C19  N2     54.63  30.0  1
 A49  Var_02    C14   C16  C17  N2    -59.70  30.0  1
 A49  Var_03    C20   C19  N2   C17   -62.46  30.0  1
 A49  Var_04    C19   N2   C17  C16    65.31  30.0  1
 A49  Var_05    C10   C12  C31  C13  -105.43  30.0  1
 A49  Var_06    N2    C26  C31  C10   161.69  30.0  3
 A49  Var_07    C25   C15  N12  C14  -119.99  30.0  3
 A49  Var_08    C24   C25  C15  N12  -116.78  30.0  1
 A49  Var_09    H10   C10  C12  C31  -106.48  30.0  1
 A49  Var_10    H24   C24  C25  C15  -104.75  30.0  1
 A49  Var_11    C12   C31  C13  O1     44.36  30.0  3
 A49  Var_12    C5    C4   C11  N12   -64.95  30.0  2

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
 A49  chir_02  C14  C16  C20  N12  negativ
 A49  chir_04  C7   C1   C8   C9   positiv
 A49  chir_05  C31  C12  C26  C10  both
 A49  chir_06  C15  N12  C25  C24  both

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
 A49  plan-1  O1    0.020
 A49  plan-1  C13   0.020
 A49  plan-1  N1    0.020
 A49  plan-1  C31   0.020
 A49  plan-1  HN1   0.020
 A49  plan-1  HN1A  0.020
 A49  plan-2  C14   0.020
 A49  plan-2  N12   0.020
 A49  plan-2  C15   0.020
 A49  plan-2  C11   0.020
 A49  plan-2  O13   0.020
 A49  plan-2  C4    0.020
 A49  plan-3  C11   0.020
 A49  plan-3  C4    0.020
 A49  plan-3  C3    0.020
 A49  plan-3  C2    0.020
 A49  plan-3  C5    0.020
 A49  plan-3  C6    0.020
 A49  plan-3  C1    0.020
 A49  plan-3  C7    0.020
 A49  plan-3  H3    0.020
 A49  plan-3  H2    0.020
 A49  plan-3  H5    0.020
 A49  plan-3  H6    0.020

