# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Tue May  5 03:13:02 2020
#   Inital geometry file: a 93 line input string
#   Ligand name: tert-butyl [(1S)-1-cyclohexyl-2-oxoethyl]carbamate
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(C)(C)OC(=O)N[C@H](C=O)C1CCCCC1
#
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
 TCO  TCO  'tert-butyl [(1S)-1-cyclohexyl-2-oxoethyl]carbamate'  ligand  40  17  .  2021-08-23  2021-08-23  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_TCO
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
 TCO  N     N  NH1   0  -0.663  -0.0254  -0.1750   0.2288
 TCO  CA    C  CH1   0  -0.145  -0.6511   0.4026  -0.9273
 TCO  C     C  C1    0   0.170  -2.1580   0.2608  -0.8699
 TCO  O     O  O     0  -0.369  -2.7380  -0.4504  -0.0912
 TCO  CG2   C  CH2   0  -0.437  -0.7581   0.3157  -3.4760
 TCO  CD2   C  CH2   0  -0.430  -0.1325  -0.2521  -4.7467
 TCO  CE    C  CH2   0  -0.431   1.3663   0.0137  -4.8072
 TCO  CD1   C  CH2   0  -0.435   2.0553  -0.5260  -3.5607
 TCO  CG1   C  CH2   0  -0.407   1.4397   0.0488  -2.2903
 TCO  CB    C  CH1   0  -0.279  -0.0677  -0.2139  -2.2156
 TCO  C1    C  C     0   0.767  -0.1302   0.4068   1.4442
 TCO  O1    O  O     0  -0.519  -0.6263   1.5008   1.6230
 TCO  O2    O  O2    0  -0.504   0.4012  -0.3759   2.3797
 TCO  C4    C  CH3   0  -0.657   1.1909  -1.1732   4.4213
 TCO  C3    C  CT    0   0.188   0.5090   0.0250   3.7722
 TCO  C6    C  CH3   0  -0.670  -0.8670   0.2337   4.3921
 TCO  C5    C  CH3   0  -0.673   1.3905   1.2594   3.9151
 TCO  HN    H  HNH1  0   0.398   0.2900  -1.1311   0.1749
 TCO  HA    H  HCH1  0   0.272  -0.4456   1.4795  -0.9584
 TCO  HC    H  H     0   0.209  -2.7112   0.8794  -1.5960
 TCO  HG21  H  HCH2  0   0.240  -1.8235   0.0766  -3.4718
 TCO  HG22  H  HCH2  0   0.220  -0.6834   1.4093  -3.4923
 TCO  HD21  H  HCH2  0   0.214  -0.3105  -1.3322  -4.7866
 TCO  HD22  H  HCH2  0   0.232  -0.6325   0.1750  -5.6189
 TCO  HE1   H  HCH2  0   0.229   1.7948  -0.4376  -5.7053
 TCO  HE2   H  HCH2  0   0.210   1.5422   1.0921  -4.8855
 TCO  HD11  H  HCH2  0   0.212   1.9655  -1.6176  -3.5426
 TCO  HD12  H  HCH2  0   0.231   3.1244  -0.3035  -3.5849
 TCO  HG11  H  HCH2  0   0.214   1.6073   1.1319  -2.2591
 TCO  HG12  H  HCH2  0   0.237   1.9440  -0.3676  -1.4161
 TCO  HB    H  HCH1  0   0.239  -0.2309  -1.2995  -2.1683
 TCO  H41   H  HCH3  0   0.230   1.3443  -0.9819   5.4831
 TCO  H42   H  HCH3  0   0.237   0.5833  -2.0750   4.3291
 TCO  H43   H  HCH3  0   0.237   2.1663  -1.3665   3.9723
 TCO  H61   H  HCH3  0   0.235  -1.5004  -0.6425   4.2444
 TCO  H62   H  HCH3  0   0.234  -0.7554   0.3805   5.4672
 TCO  H63   H  HCH3  0   0.246  -1.3778   1.1057   3.9902
 TCO  H51   H  HCH3  0   0.235   2.3586   1.1050   3.4349
 TCO  H52   H  HCH3  0   0.246   0.9302   2.1507   3.4961
 TCO  H53   H  HCH3  0   0.235   1.5750   1.4472   4.9732

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
 TCO  N    CA    single  1.436  0.020  1.436
 TCO  N    C1    single  1.352  0.020  1.352
 TCO  N    HN    single  0.860  0.020  1.020
 TCO  CA   C     single  1.515  0.020  1.515
 TCO  CA   CB    single  1.543  0.020  1.543
 TCO  CA   HA    single  0.970  0.020  1.090
 TCO  C    O     double  1.204  0.020  1.204
 TCO  C    HC    single  0.930  0.020  1.080
 TCO  CG2  CD2   single  1.526  0.020  1.526
 TCO  CG2  CB    single  1.532  0.020  1.532
 TCO  CG2  HG21  single  0.970  0.020  1.090
 TCO  CG2  HG22  single  0.970  0.020  1.090
 TCO  CD2  CE    single  1.523  0.020  1.523
 TCO  CD2  HD21  single  0.970  0.020  1.090
 TCO  CD2  HD22  single  0.970  0.020  1.090
 TCO  CE   CD1   single  1.523  0.020  1.523
 TCO  CE   HE1   single  0.970  0.020  1.090
 TCO  CE   HE2   single  0.970  0.020  1.090
 TCO  CD1  CG1   single  1.524  0.020  1.524
 TCO  CD1  HD11  single  0.970  0.020  1.090
 TCO  CD1  HD12  single  0.970  0.020  1.090
 TCO  CG1  CB    single  1.532  0.020  1.532
 TCO  CG1  HG11  single  0.970  0.020  1.090
 TCO  CG1  HG12  single  0.970  0.020  1.090
 TCO  CB   HB    single  0.970  0.020  1.090
 TCO  C1   O1    double  1.214  0.020  1.214
 TCO  C1   O2    single  1.330  0.020  1.330
 TCO  O2   C3    single  1.453  0.020  1.453
 TCO  C4   C3    single  1.524  0.020  1.524
 TCO  C4   H41   single  0.970  0.020  1.090
 TCO  C4   H42   single  0.970  0.020  1.090
 TCO  C4   H43   single  0.970  0.020  1.090
 TCO  C3   C6    single  1.524  0.020  1.524
 TCO  C3   C5    single  1.524  0.020  1.524
 TCO  C6   H61   single  0.970  0.020  1.090
 TCO  C6   H62   single  0.970  0.020  1.090
 TCO  C6   H63   single  0.970  0.020  1.090
 TCO  C5   H51   single  0.970  0.020  1.090
 TCO  C5   H52   single  0.970  0.020  1.090
 TCO  C5   H53   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
 TCO  HN    N    C1    118.72  3.000
 TCO  HN    N    CA    118.35  3.000
 TCO  C1    N    CA    121.14  3.000
 TCO  HA    CA   CB    107.33  3.000
 TCO  HA    CA   C     106.23  3.000
 TCO  CB    CA   C     111.74  3.000
 TCO  HA    CA   N     109.65  3.000
 TCO  CB    CA   N     110.29  3.000
 TCO  C     CA   N     111.43  3.000
 TCO  HC    C    O     121.05  3.000
 TCO  HC    C    CA    114.94  3.000
 TCO  O     C    CA    124.01  3.000
 TCO  HG22  CG2  HG21  106.56  3.000
 TCO  HG22  CG2  CB    109.06  3.000
 TCO  HG21  CG2  CB    111.16  3.000
 TCO  HG22  CG2  CD2   109.32  3.000
 TCO  HG21  CG2  CD2   108.77  3.000
 TCO  CB    CG2  CD2   111.83  3.000
 TCO  HD22  CD2  HD21  106.38  3.000
 TCO  HD22  CD2  CE    110.52  3.000
 TCO  HD21  CD2  CE    109.30  3.000
 TCO  HD22  CD2  CG2   109.38  3.000
 TCO  HD21  CD2  CG2   109.30  3.000
 TCO  CE    CD2  CG2   111.81  3.000
 TCO  HE2   CE   HE1   106.55  3.000
 TCO  HE2   CE   CD1   109.56  3.000
 TCO  HE1   CE   CD1   110.42  3.000
 TCO  HE2   CE   CD2   109.42  3.000
 TCO  HE1   CE   CD2   110.27  3.000
 TCO  CD1   CE   CD2   110.53  3.000
 TCO  HD12  CD1  HD11  106.47  3.000
 TCO  HD12  CD1  CG1   109.69  3.000
 TCO  HD11  CD1  CG1   109.20  3.000
 TCO  HD12  CD1  CE    110.64  3.000
 TCO  HD11  CD1  CE    109.24  3.000
 TCO  CG1   CD1  CE    111.46  3.000
 TCO  HG12  CG1  HG11  106.46  3.000
 TCO  HG12  CG1  CB    110.50  3.000
 TCO  HG11  CG1  CB    108.57  3.000
 TCO  HG12  CG1  CD1   109.69  3.000
 TCO  HG11  CG1  CD1   109.54  3.000
 TCO  CB    CG1  CD1   111.92  3.000
 TCO  HB    CB   CG1   108.52  3.000
 TCO  HB    CB   CG2   108.07  3.000
 TCO  CG1   CB   CG2   110.13  3.000
 TCO  HB    CB   CA    107.61  3.000
 TCO  CG1   CB   CA    110.14  3.000
 TCO  CG2   CB   CA    112.25  3.000
 TCO  O2    C1   O1    126.13  3.000
 TCO  O2    C1   N     110.37  3.000
 TCO  O1    C1   N     123.49  3.000
 TCO  C3    O2   C1    122.76  3.000
 TCO  H43   C4   H42   108.45  3.000
 TCO  H43   C4   H41   107.83  3.000
 TCO  H42   C4   H41   107.80  3.000
 TCO  H43   C4   C3    111.35  3.000
 TCO  H42   C4   C3    111.39  3.000
 TCO  H41   C4   C3    109.88  3.000
 TCO  C5    C3   C6    111.93  3.000
 TCO  C5    C3   C4    109.77  3.000
 TCO  C6    C3   C4    109.79  3.000
 TCO  C5    C3   O2    110.88  3.000
 TCO  C6    C3   O2    111.15  3.000
 TCO  C4    C3   O2    102.97  3.000
 TCO  H63   C6   H62   107.72  3.000
 TCO  H63   C6   H61   108.73  3.000
 TCO  H62   C6   H61   107.51  3.000
 TCO  H63   C6   C3    112.56  3.000
 TCO  H62   C6   C3    109.09  3.000
 TCO  H61   C6   C3    111.05  3.000
 TCO  H53   C5   H52   107.72  3.000
 TCO  H53   C5   H51   107.53  3.000
 TCO  H52   C5   H51   108.78  3.000
 TCO  H53   C5   C3    109.18  3.000
 TCO  H52   C5   C3    112.52  3.000
 TCO  H51   C5   C3    110.94  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
 TCO  Var_01  CD1  CE   CD2  CG2    55.33  30.0  1
 TCO  Var_02  CG1  CD1  CE   CD2   -55.55  30.0  1
 TCO  Var_03  CB   CG2  CD2  CE    -55.46  30.0  1
 TCO  Var_04  CB   CG1  CD1  CE     56.14  30.0  1
 TCO  Var_05  O1   C1   N    CA     -7.80  30.0  2
 TCO  Var_06  C4   C3   O2   C1   -179.05  30.0  3
 TCO  Var_07  H41  C4   C3   O2    179.05  30.0  3
 TCO  Var_08  H61  C6   C3   O2     52.99  30.0  3
 TCO  Var_09  H51  C5   C3   O2    -53.25  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
 TCO  chir_01  CA  N    C    CB  positiv
 TCO  chir_02  CB  CG1  CG2  CA  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
 TCO  plan-1  CA  0.020
 TCO  plan-1  C   0.020
 TCO  plan-1  O   0.020
 TCO  plan-1  HC  0.020
 TCO  plan-2  N   0.020
 TCO  plan-2  C1  0.020
 TCO  plan-2  O1  0.020
 TCO  plan-2  O2  0.020

