# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 16:30:53 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: C[C@H]1CC[C@@H](CC1)NC(=O)[C@H]2CCCO2
#
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
 47T  47T  (2R)-N-(trans-4-methylcyclohexyl)tetrahydrofuran-2-carboxamide  ligand  36  15  .  2021-08-04  2021-08-04  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_47T
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
 47T  C4   C  CH1   0  -0.039  -1.0776  -0.1855   0.0105
 47T  C5   C  CH2   0  -0.453  -1.9550  -1.4147   0.2202
 47T  C6   C  CH2   0  -0.417  -3.3408  -1.2097  -0.3817
 47T  C7   C  C     0   0.522   1.3480   0.2153   0.2009
 47T  C8   C  CR15  0  -0.097   2.6122  -0.2272   0.9369
 47T  C9   C  CH2   0  -0.481   3.2370  -1.4472   0.2540
 47T  C10  C  CH2   0  -0.513   4.0878  -0.7902  -0.8285
 47T  C11  C  CH2   0  -0.149   4.5252   0.5102  -0.1593
 47T  O    O  O     0  -0.491   1.3830   1.0362  -0.7038
 47T  O1   O  O     0  -0.494   3.5880   0.7785   0.8809
 47T  N    N  NH1   0  -0.645   0.2299  -0.4092   0.5988
 47T  C3   C  CH2   0  -0.428  -1.7542   1.0622   0.5766
 47T  C2   C  CH2   0  -0.420  -3.1358   1.2613  -0.0360
 47T  C1   C  CH1   0  -0.228  -4.0323   0.0403   0.1611
 47T  C    C  CH3   0  -0.654  -5.3977   0.2422  -0.4815
 47T  H1   H  HCH1  0   0.232  -0.9337  -0.0437  -1.0653
 47T  H2   H  HCH2  0   0.241  -1.4759  -2.2926  -0.2206
 47T  H3   H  HCH2  0   0.219  -2.0499  -1.6111   1.2948
 47T  H4   H  HCH2  0   0.210  -3.2549  -1.1254  -1.4715
 47T  H5   H  HCH2  0   0.230  -3.9581  -2.0914  -0.1893
 47T  H6   H  HCR5  0   0.264   2.3743  -0.4308   1.9866
 47T  H7   H  HCH2  0   0.255   3.8636  -1.9838   0.9689
 47T  H8   H  HCH2  0   0.256   2.4994  -2.1484  -0.1355
 47T  H9   H  HCH2  0   0.254   4.9386  -1.4026  -1.1254
 47T  H10  H  HCH2  0   0.246   3.4946  -0.5922  -1.7215
 47T  H11  H  HCH2  0   0.211   5.5220   0.4144   0.2819
 47T  H12  H  HCH2  0   0.220   4.5487   1.3468  -0.8613
 47T  H13  H  HNH1  0   0.394   0.2791  -1.0118   1.4063
 47T  H14  H  HCH2  0   0.212  -1.8414   0.9554   1.6633
 47T  H15  H  HCH2  0   0.237  -1.1260   1.9364   0.3921
 47T  H16  H  HCH2  0   0.229  -3.6090   2.1476   0.3949
 47T  H17  H  HCH2  0   0.208  -3.0336   1.4591  -1.1099
 47T  H18  H  HCH1  0   0.209  -4.1763  -0.0989   1.2406
 47T  H19  H  HCH3  0   0.212  -5.3016   0.4054  -1.5578
 47T  H20  H  HCH3  0   0.224  -6.0407  -0.6273  -0.3347
 47T  H21  H  HCH3  0   0.224  -5.9114   1.1092  -0.0617

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
 47T  C10  C11  single  1.527  0.020  1.527
 47T  C10  C9   single  1.526  0.020  1.526
 47T  C11  O1   single  1.426  0.020  1.426
 47T  O1   C8   single  1.402  0.020  1.402
 47T  C9   C8   single  1.531  0.020  1.531
 47T  C8   C7   single  1.528  0.020  1.528
 47T  C7   O    double  1.222  0.020  1.222
 47T  C7   N    single  1.341  0.020  1.341
 47T  N    C4   single  1.451  0.020  1.451
 47T  C3   C4   single  1.528  0.020  1.528
 47T  C3   C2   single  1.524  0.020  1.524
 47T  C4   C5   single  1.525  0.020  1.525
 47T  C5   C6   single  1.525  0.020  1.525
 47T  C2   C1   single  1.528  0.020  1.528
 47T  C1   C6   single  1.528  0.020  1.528
 47T  C1   C    single  1.522  0.020  1.522
 47T  C4   H1   single  0.970  0.020  1.090
 47T  C5   H2   single  0.970  0.020  1.090
 47T  C5   H3   single  0.970  0.020  1.090
 47T  C6   H4   single  0.970  0.020  1.090
 47T  C6   H5   single  0.970  0.020  1.090
 47T  C8   H6   single  0.970  0.020  1.090
 47T  C9   H7   single  0.970  0.020  1.090
 47T  C9   H8   single  0.970  0.020  1.090
 47T  C10  H9   single  0.970  0.020  1.090
 47T  C10  H10  single  0.970  0.020  1.090
 47T  C11  H11  single  0.970  0.020  1.090
 47T  C11  H12  single  0.970  0.020  1.090
 47T  N    H13  single  0.860  0.020  1.020
 47T  C3   H14  single  0.970  0.020  1.090
 47T  C3   H15  single  0.970  0.020  1.090
 47T  C2   H16  single  0.970  0.020  1.090
 47T  C2   H17  single  0.970  0.020  1.090
 47T  C1   H18  single  0.970  0.020  1.090
 47T  C    H19  single  0.970  0.020  1.090
 47T  C    H20  single  0.970  0.020  1.090
 47T  C    H21  single  0.970  0.020  1.090

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
 47T  H1   C4   C3   108.45  3.000
 47T  H1   C4   N    107.45  3.000
 47T  C3   C4   N    112.00  3.000
 47T  H1   C4   C5   108.38  3.000
 47T  C3   C4   C5   110.64  3.000
 47T  N    C4   C5   109.78  3.000
 47T  H3   C5   H2   106.83  3.000
 47T  H3   C5   C6   109.40  3.000
 47T  H2   C5   C6   110.31  3.000
 47T  H3   C5   C4   109.21  3.000
 47T  H2   C5   C4   109.87  3.000
 47T  C6   C5   C4   111.12  3.000
 47T  H5   C6   H4   106.33  3.000
 47T  H5   C6   C1   109.97  3.000
 47T  H4   C6   C1   109.00  3.000
 47T  H5   C6   C5   109.59  3.000
 47T  H4   C6   C5   109.36  3.000
 47T  C1   C6   C5   112.40  3.000
 47T  N    C7   O    123.80  3.000
 47T  N    C7   C8   114.33  3.000
 47T  O    C7   C8   121.82  3.000
 47T  H6   C8   O1   108.82  3.000
 47T  H6   C8   C9   111.58  3.000
 47T  O1   C8   C9   105.64  3.000
 47T  H6   C8   C7   109.61  3.000
 47T  C9   C8   C7   110.69  3.000
 47T  O1   C8   C7   110.41  3.000
 47T  H8   C9   H7   107.83  3.000
 47T  H8   C9   C10  113.64  3.000
 47T  H7   C9   C10  110.87  3.000
 47T  H8   C9   C8   113.32  3.000
 47T  H7   C9   C8   109.50  3.000
 47T  C10  C9   C8   101.59  3.000
 47T  H10  C10  H9   107.68  3.000
 47T  H10  C10  C11  111.11  3.000
 47T  H9   C10  C11  111.99  3.000
 47T  H10  C10  C9   110.86  3.000
 47T  H9   C10  C9   112.76  3.000
 47T  C11  C10  C9   102.45  3.000
 47T  H12  C11  H11  107.86  3.000
 47T  H12  C11  O1   109.81  3.000
 47T  H11  C11  O1   108.73  3.000
 47T  H12  C11  C10  112.14  3.000
 47T  H11  C11  C10  111.30  3.000
 47T  O1   C11  C10  106.97  3.000
 47T  C11  O1   C8   110.58  3.000
 47T  H13  N    C7   118.36  3.000
 47T  H13  N    C4   117.43  3.000
 47T  C7   N    C4   124.00  3.000
 47T  H15  C3   H14  106.94  3.000
 47T  H15  C3   C2   110.42  3.000
 47T  H14  C3   C2   109.83  3.000
 47T  H15  C3   C4   109.65  3.000
 47T  H14  C3   C4   108.85  3.000
 47T  C2   C3   C4   111.04  3.000
 47T  H17  C2   H16  106.27  3.000
 47T  H17  C2   C1   108.97  3.000
 47T  H16  C2   C1   110.07  3.000
 47T  H17  C2   C3   109.43  3.000
 47T  H16  C2   C3   109.87  3.000
 47T  C1   C2   C3   112.07  3.000
 47T  H18  C1   C    108.32  3.000
 47T  H18  C1   C2   107.77  3.000
 47T  C    C1   C2   111.46  3.000
 47T  H18  C1   C6   107.75  3.000
 47T  C    C1   C6   111.37  3.000
 47T  C2   C1   C6   110.02  3.000
 47T  H21  C    H20  107.68  3.000
 47T  H21  C    H19  107.55  3.000
 47T  H20  C    H19  107.66  3.000
 47T  H21  C    C1   111.41  3.000
 47T  H20  C    C1   111.46  3.000
 47T  H19  C    C1   110.90  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
 47T  CONST_01  C8   C7   N    C4  180.00   0.0  0
 47T  CONST_02  O    C7   N    C4    0.00   0.0  0
 47T  CONST_03  H13  N    C7   C8    0.00   0.0  0
 47T  Var_01    C1   C2   C3   C4   56.30  30.0  1
 47T  Var_02    C1   C6   C5   C4  -55.58  30.0  1
 47T  Var_03    C10  C11  O1   C8    0.38  30.0  1
 47T  Var_04    C11  C10  C9   C8   33.18  30.0  1
 47T  Var_05    O1   C11  C10  C9  -21.95  30.0  1

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
 47T  chir_01  C4  N   C3  C5  positiv
 47T  chir_02  C8  O1  C7  C9  negativ
 47T  chir_03  C1  C2  C6  C   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
 47T  plan-1  C4   0.020
 47T  plan-1  C7   0.020
 47T  plan-1  C8   0.020
 47T  plan-1  O    0.020
 47T  plan-1  N    0.020
 47T  plan-1  H13  0.020

