# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr  2 20:04:13 2020
#   Inital geometry file: a 92 line input string
#   Ligand name: tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H]1CNc2ccccc2C1
#
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
 49R  49R  'tert-butyl (3R)-1,2,3,4-tetrahydroquinolin-3-ylcarbamate'  ligand  38  18  .  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_49R
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
 49R  C17  C  CR16  0  -0.283   5.2475   1.2411   0.1521
 49R  C18  C  CR16  0  -0.261   5.5621  -0.1128   0.1302
 49R  C12  C  CR16  0  -0.313   3.9166   1.6202   0.0506
 49R  C13  C  CR16  0  -0.349   4.5619  -1.0615   0.0107
 49R  C5   C  CR6   0   0.028   2.8938   0.6879  -0.0779
 49R  C4   C  CR6   0   0.342   3.2176  -0.6790  -0.0913
 49R  C1   C  C     0   0.761  -1.9633  -0.0858   0.3062
 49R  C8   C  CH2   0  -0.493   1.4613   1.1372  -0.2103
 49R  C11  C  CH2   0  -0.273   0.9095  -1.2591  -0.6112
 49R  C9   C  CH1   0  -0.080   0.4786   0.0172   0.1073
 49R  C14  C  CH3   0  -0.670  -4.6778   0.4464   1.5746
 49R  C15  C  CH3   0  -0.671  -4.6504  -1.4285  -0.1181
 49R  C16  C  CH3   0  -0.659  -5.2706   0.8865  -0.8041
 49R  C10  C  CT    0   0.188  -4.3987   0.0542   0.1285
 49R  N2   N  NH1   0  -0.696   2.2266  -1.6323  -0.1574
 49R  N3   N  NH1   0  -0.674  -0.8534   0.4245  -0.2692
 49R  O7   O  O     0  -0.519  -1.9503  -0.8851   1.2212
 49R  O6   O  O2    0  -0.505  -3.0520   0.4277  -0.2654
 49R  H1   H  HCR6  0   0.243   6.0241   1.9879   0.2483
 49R  H2   H  HCR6  0   0.248   6.5933  -0.4342   0.2069
 49R  H3   H  HCR6  0   0.242   3.6594   2.6738   0.0683
 49R  H4   H  HCR6  0   0.251   4.8136  -2.1161   0.0003
 49R  H5   H  HCH2  0   0.263   1.2708   1.9911   0.4435
 49R  H6   H  HCH2  0   0.248   1.2836   1.4864  -1.2342
 49R  H7   H  HCH2  0   0.250   0.2184  -2.0695  -0.3772
 49R  H8   H  HCH2  0   0.214   0.8648  -1.0916  -1.6970
 49R  H9   H  HCH1  0   0.259   0.4919  -0.1754   1.1824
 49R  H10  H  HCH3  0   0.246  -4.1160  -0.1526   2.2871
 49R  H11  H  HCH3  0   0.234  -4.4469   1.4994   1.7434
 49R  H12  H  HCH3  0   0.233  -5.7392   0.3050   1.7827
 49R  H13  H  HCH3  0   0.234  -5.7071  -1.6431   0.0462
 49R  H14  H  HCH3  0   0.234  -4.4167  -1.6988  -1.1493
 49R  H15  H  HCH3  0   0.246  -4.0747  -2.0661   0.5485
 49R  H16  H  HCH3  0   0.237  -5.1024   1.9546  -0.6571
 49R  H17  H  HCH3  0   0.237  -5.0759   0.6477  -1.8506
 49R  H18  H  HCH3  0   0.230  -6.3229   0.6843  -0.6055
 49R  H19  H  HNH1  0   0.381   2.5291  -2.5557  -0.4214
 49R  H20  H  HNH1  0   0.395  -0.9583   1.0182  -1.0776

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
 49R  C16  C10  single    1.524  0.020  1.524
 49R  C15  C10  single    1.524  0.020  1.524
 49R  C14  C10  single    1.524  0.020  1.524
 49R  C10  O6   single    1.452  0.020  1.452
 49R  O6   C1   single    1.333  0.020  1.333
 49R  O7   C1   double    1.215  0.020  1.215
 49R  C1   N3   single    1.350  0.020  1.350
 49R  N3   C9   single    1.443  0.020  1.443
 49R  C9   C11  single    1.527  0.020  1.527
 49R  C9   C8   single    1.524  0.020  1.524
 49R  C11  N2   single    1.442  0.020  1.442
 49R  C8   C5   single    1.507  0.020  1.507
 49R  C5   C12  aromatic  1.390  0.020  1.390
 49R  C5   C4   aromatic  1.405  0.020  1.405
 49R  C12  C17  aromatic  1.388  0.020  1.388
 49R  N2   C4   single    1.377  0.020  1.377
 49R  C4   C13  aromatic  1.401  0.020  1.401
 49R  C17  C18  aromatic  1.390  0.020  1.390
 49R  C13  C18  aromatic  1.384  0.020  1.384
 49R  C17  H1   single    0.930  0.020  1.080
 49R  C18  H2   single    0.930  0.020  1.080
 49R  C12  H3   single    0.930  0.020  1.080
 49R  C13  H4   single    0.930  0.020  1.080
 49R  C8   H5   single    0.970  0.020  1.090
 49R  C8   H6   single    0.970  0.020  1.090
 49R  C11  H7   single    0.970  0.020  1.090
 49R  C11  H8   single    0.970  0.020  1.090
 49R  C9   H9   single    0.970  0.020  1.090
 49R  C14  H10  single    0.970  0.020  1.090
 49R  C14  H11  single    0.970  0.020  1.090
 49R  C14  H12  single    0.970  0.020  1.090
 49R  C15  H13  single    0.970  0.020  1.090
 49R  C15  H14  single    0.970  0.020  1.090
 49R  C15  H15  single    0.970  0.020  1.090
 49R  C16  H16  single    0.970  0.020  1.090
 49R  C16  H17  single    0.970  0.020  1.090
 49R  C16  H18  single    0.970  0.020  1.090
 49R  N2   H19  single    0.890  0.020  1.040
 49R  N3   H20  single    0.860  0.020  1.020

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
 49R  H1   C17  C12  120.43  3.000
 49R  H1   C17  C18  120.75  3.000
 49R  C12  C17  C18  118.81  3.000
 49R  H2   C18  C13  119.40  3.000
 49R  H2   C18  C17  120.23  3.000
 49R  C13  C18  C17  120.37  3.000
 49R  H3   C12  C5   118.59  3.000
 49R  H3   C12  C17  119.44  3.000
 49R  C5   C12  C17  121.96  3.000
 49R  H4   C13  C4   119.17  3.000
 49R  H4   C13  C18  120.00  3.000
 49R  C4   C13  C18  120.84  3.000
 49R  C8   C5   C4   120.55  3.000
 49R  C4   C5   C12  118.94  3.000
 49R  C8   C5   C12  120.50  3.000
 49R  N2   C4   C5   120.55  3.000
 49R  N2   C4   C13  120.34  3.000
 49R  C5   C4   C13  119.08  3.000
 49R  O6   C1   O7   125.82  3.000
 49R  O7   C1   N3   124.11  3.000
 49R  O6   C1   N3   110.06  3.000
 49R  H6   C8   H5   106.37  3.000
 49R  H6   C8   C9   108.93  3.000
 49R  H5   C8   C9   109.72  3.000
 49R  H6   C8   C5   109.33  3.000
 49R  H5   C8   C5   110.26  3.000
 49R  C9   C8   C5   112.06  3.000
 49R  H8   C11  H7   107.41  3.000
 49R  H8   C11  N2   112.78  3.000
 49R  H7   C11  N2   108.60  3.000
 49R  H8   C11  C9   109.02  3.000
 49R  H7   C11  C9   109.96  3.000
 49R  N2   C11  C9   109.03  3.000
 49R  H9   C9   N3   108.54  3.000
 49R  H9   C9   C11  108.20  3.000
 49R  N3   C9   C11  111.95  3.000
 49R  H9   C9   C8   109.08  3.000
 49R  C11  C9   C8   109.53  3.000
 49R  N3   C9   C8   109.48  3.000
 49R  H12  C14  H11  107.54  3.000
 49R  H12  C14  H10  107.84  3.000
 49R  H11  C14  H10  108.72  3.000
 49R  H12  C14  C10  109.02  3.000
 49R  H11  C14  C10  110.88  3.000
 49R  H10  C14  C10  112.67  3.000
 49R  H15  C15  H14  108.70  3.000
 49R  H15  C15  H13  107.78  3.000
 49R  H14  C15  H13  107.52  3.000
 49R  H15  C15  C10  112.57  3.000
 49R  H14  C15  C10  111.01  3.000
 49R  H13  C15  C10  109.09  3.000
 49R  H18  C16  H17  107.85  3.000
 49R  H18  C16  H16  107.81  3.000
 49R  H17  C16  H16  108.42  3.000
 49R  H18  C16  C10  109.85  3.000
 49R  H17  C16  C10  111.42  3.000
 49R  H16  C16  C10  111.34  3.000
 49R  O6   C10  C16  102.95  3.000
 49R  O6   C10  C15  111.08  3.000
 49R  C16  C10  C15  109.74  3.000
 49R  O6   C10  C14  111.17  3.000
 49R  C15  C10  C14  111.94  3.000
 49R  C16  C10  C14  109.59  3.000
 49R  H19  N2   C11  115.41  3.000
 49R  H19  N2   C4   115.55  3.000
 49R  C11  N2   C4   119.56  3.000
 49R  H20  N3   C9   118.13  3.000
 49R  H20  N3   C1   118.59  3.000
 49R  C9   N3   C1   122.74  3.000
 49R  C10  O6   C1   122.83  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
 49R  CONST_01  C4   C5   C12  C17     0.00   0.0  0
 49R  CONST_02  C4   C13  C18  C17     0.00   0.0  0
 49R  CONST_03  C5   C12  C17  C18     0.00   0.0  0
 49R  CONST_04  C5   C4   C13  C18     0.00   0.0  0
 49R  CONST_05  C13  C4   C5   C12     0.00   0.0  0
 49R  CONST_06  C13  C18  C17  C12     0.00   0.0  0
 49R  CONST_07  H4   C13  C18  C17   180.00   0.0  0
 49R  CONST_08  H3   C12  C17  C18   180.00   0.0  0
 49R  CONST_09  H2   C18  C17  C12   180.00   0.0  0
 49R  CONST_10  H1   C17  C18  C13   180.00   0.0  0
 49R  Var_01    C9   C8   C5   C12  -161.64  30.0  1
 49R  Var_02    C11  N2   C4   C13  -163.66  30.0  1
 49R  Var_03    C9   C11  N2   C4    -47.16  30.0  1
 49R  Var_04    O6   C1   N3   C9   -177.63  30.0  2
 49R  Var_05    C16  C10  O6   C1   -179.60  30.0  3
 49R  Var_06    H16  C16  C10  C14    57.34  30.0  3
 49R  Var_07    H13  C15  C10  C14    63.44  30.0  3
 49R  Var_08    H10  C14  C10  C15    55.19  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
 49R  chir_01  C9  N3  C11  C8  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
 49R  plan-1  C1   0.020
 49R  plan-1  N3   0.020
 49R  plan-1  O7   0.020
 49R  plan-1  O6   0.020
 49R  plan-2  C17  0.020
 49R  plan-2  C18  0.020
 49R  plan-2  C12  0.020
 49R  plan-2  C13  0.020
 49R  plan-2  C5   0.020
 49R  plan-2  C4   0.020
 49R  plan-2  C8   0.020
 49R  plan-2  N2   0.020
 49R  plan-2  H1   0.020
 49R  plan-2  H2   0.020
 49R  plan-2  H3   0.020
 49R  plan-2  H4   0.020

