# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 11:44:16 2020
#   Inital geometry file: a 82 line input string
#   Ligand name: cis-1-amino-4-phenylcyclohexane-1-carboxylic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@]1(CC[C@H](CC1)c2ccccc2)C(O)=O
#
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
 PQG  PQG  'cis-1-amino-4-phenylcyclohexane-1-carboxylic acid'  peptide  32  16  .  2022-03-23  2022-03-23
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_PQG
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
 PQG  CA0   C  CR6    0   0.197   2.1867  -0.2543  -0.0302
 PQG  CA1   C  CR16   0  -0.323   2.6618   1.0055   0.3383
 PQG  CA2   C  CR16   0  -0.239   4.0229   1.2739   0.3735
 PQG  CA3   C  CR16   0  -0.278   4.9412   0.2862   0.0370
 PQG  CA4   C  CR16   0  -0.237   4.4833  -0.9699  -0.3350
 PQG  CA5   C  CR16   0  -0.343   3.1190  -1.2330  -0.3663
 PQG  NA6   N  NH2    0  -0.789  -2.0787   1.6157   0.3367
 PQG  C92   C  C      0   0.405  -3.6617  -0.3078  -0.0738
 PQG  O93   O  O      0  -0.615  -3.8266  -1.5380  -0.2158
 PQG  C94   C  CT     0  -0.034  -2.1910   0.1886   0.0539
 PQG  C95   C  CH2    0  -0.425  -1.4697  -0.0944  -1.2736
 PQG  C96   C  CH2    0  -0.391   0.0201   0.2191  -1.2154
 PQG  C97   C  CH1    0  -0.332   0.7089  -0.5478  -0.0819
 PQG  C98   C  CH2    0  -0.398   0.0098  -0.2669   1.2512
 PQG  C99   C  CH2    0  -0.431  -1.4798  -0.5799   1.1744
 PQG  HA11  H  HCR6   0   0.243   1.9613   1.7897   0.6018
 PQG  HA21  H  HCR6   0   0.250   4.3686   2.2572   0.6668
 PQG  HA31  H  HCR6   0   0.250   6.0029   0.4951   0.0656
 PQG  HA41  H  HCR6   0   0.250   5.1875  -1.7485  -0.6005
 PQG  HA51  H  HCR6   0   0.244   2.7720  -2.2170  -0.6607
 PQG  HA61  H  HNH2   0   0.324  -2.6925   2.1111  -0.2999
 PQG  HA62  H  HNH2   0   0.323  -2.4752   1.7955   1.2527
 PQG  H952  H  HCH2   0   0.214  -1.6108  -1.1463  -1.5351
 PQG  H951  H  HCH2   0   0.217  -1.9371   0.4867  -2.0767
 PQG  H962  H  HCH2   0   0.219   0.4888  -0.0389  -2.1696
 PQG  H961  H  HCH2   0   0.213   0.1643   1.2922  -1.0712
 PQG  H971  H  HCH1   0   0.222   0.5939  -1.6186  -0.2946
 PQG  H982  H  HCH2   0   0.220   0.4737  -0.8648   2.0412
 PQG  H981  H  HCH2   0   0.215   0.1513   0.7807   1.5290
 PQG  H992  H  HCH2   0   0.216  -1.9532  -0.3496   2.1360
 PQG  H991  H  HCH2   0   0.216  -1.6199  -1.6502   1.0105
 PQG  OXT   O  OC    -1  -0.604  -4.5659   0.5518  -0.0454

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
 PQG  O93  C92   deloc     1.249  0.020  1.249
 PQG  C95  C96   single    1.524  0.020  1.524
 PQG  C95  C94   single    1.537  0.020  1.537
 PQG  C92  C94   single    1.557  0.020  1.557
 PQG  C96  C97   single    1.532  0.020  1.532
 PQG  C94  NA6   single    1.459  0.020  1.459
 PQG  C94  C99   single    1.534  0.020  1.534
 PQG  C97  CA0   single    1.508  0.020  1.508
 PQG  C97  C98   single    1.531  0.020  1.531
 PQG  C99  C98   single    1.524  0.020  1.524
 PQG  CA1  CA0   aromatic  1.396  0.020  1.396
 PQG  CA1  CA2   aromatic  1.388  0.020  1.388
 PQG  CA0  CA5   aromatic  1.393  0.020  1.393
 PQG  CA2  CA3   aromatic  1.390  0.020  1.390
 PQG  CA5  CA4   aromatic  1.390  0.020  1.390
 PQG  CA3  CA4   aromatic  1.388  0.020  1.388
 PQG  CA1  HA11  single    0.930  0.020  1.080
 PQG  CA2  HA21  single    0.930  0.020  1.080
 PQG  CA3  HA31  single    0.930  0.020  1.080
 PQG  CA4  HA41  single    0.930  0.020  1.080
 PQG  CA5  HA51  single    0.930  0.020  1.080
 PQG  NA6  HA61  single    0.890  0.020  1.040
 PQG  NA6  HA62  single    0.890  0.020  1.040
 PQG  C95  H952  single    0.970  0.020  1.090
 PQG  C95  H951  single    0.970  0.020  1.090
 PQG  C96  H962  single    0.970  0.020  1.090
 PQG  C96  H961  single    0.970  0.020  1.090
 PQG  C97  H971  single    0.970  0.020  1.090
 PQG  C98  H982  single    0.970  0.020  1.090
 PQG  C98  H981  single    0.970  0.020  1.090
 PQG  C99  H992  single    0.970  0.020  1.090
 PQG  C99  H991  single    0.970  0.020  1.090
 PQG  C92  OXT   deloc     1.248  0.020  1.248

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
 PQG  C97   CA0  CA5   120.73  3.000
 PQG  CA5   CA0  CA1   118.03  3.000
 PQG  C97   CA0  CA1   121.23  3.000
 PQG  HA11  CA1  CA2   119.19  3.000
 PQG  HA11  CA1  CA0   119.81  3.000
 PQG  CA2   CA1  CA0   121.01  3.000
 PQG  HA21  CA2  CA3   120.00  3.000
 PQG  HA21  CA2  CA1   119.72  3.000
 PQG  CA3   CA2  CA1   120.29  3.000
 PQG  HA31  CA3  CA4   120.36  3.000
 PQG  HA31  CA3  CA2   120.30  3.000
 PQG  CA4   CA3  CA2   119.35  3.000
 PQG  HA41  CA4  CA5   119.78  3.000
 PQG  HA41  CA4  CA3   120.13  3.000
 PQG  CA5   CA4  CA3   120.09  3.000
 PQG  HA51  CA5  CA4   119.48  3.000
 PQG  HA51  CA5  CA0   119.28  3.000
 PQG  CA4   CA5  CA0   121.24  3.000
 PQG  HA62  NA6  HA61  104.11  3.000
 PQG  HA62  NA6  C94   108.57  3.000
 PQG  HA61  NA6  C94   108.04  3.000
 PQG  OXT   C92  C94   117.57  3.000
 PQG  OXT   C92  O93   125.82  3.000
 PQG  C94   C92  O93   116.60  3.000
 PQG  C99   C94  C95   108.73  3.000
 PQG  C99   C94  C92   109.76  3.000
 PQG  C95   C94  C92   108.28  3.000
 PQG  C99   C94  NA6   108.23  3.000
 PQG  C92   C94  NA6   113.60  3.000
 PQG  C95   C94  NA6   108.14  3.000
 PQG  H951  C95  H952  106.26  3.000
 PQG  H951  C95  C96   109.63  3.000
 PQG  H952  C95  C96   109.47  3.000
 PQG  H951  C95  C94   109.58  3.000
 PQG  H952  C95  C94   108.86  3.000
 PQG  C96   C95  C94   112.83  3.000
 PQG  H961  C96  H962  106.88  3.000
 PQG  H961  C96  C97   109.55  3.000
 PQG  H962  C96  C97   109.55  3.000
 PQG  H961  C96  C95   109.65  3.000
 PQG  H962  C96  C95   109.70  3.000
 PQG  C97   C96  C95   111.40  3.000
 PQG  H971  C97  C98   107.45  3.000
 PQG  H971  C97  C96   107.33  3.000
 PQG  C98   C97  C96   110.31  3.000
 PQG  H971  C97  CA0   107.41  3.000
 PQG  C98   C97  CA0   112.45  3.000
 PQG  C96   C97  CA0   111.63  3.000
 PQG  H981  C98  H982  106.59  3.000
 PQG  H981  C98  C99   109.64  3.000
 PQG  H982  C98  C99   109.79  3.000
 PQG  H981  C98  C97   109.76  3.000
 PQG  H982  C98  C97   109.56  3.000
 PQG  C99   C98  C97   111.39  3.000
 PQG  H991  C99  H992  106.40  3.000
 PQG  H991  C99  C98   109.53  3.000
 PQG  H992  C99  C98   109.55  3.000
 PQG  H991  C99  C94   108.79  3.000
 PQG  H992  C99  C94   109.59  3.000
 PQG  C98   C99  C94   112.77  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
 PQG  CONST_01  CA3   CA2  CA1  CA0    0.00   0.0  0
 PQG  CONST_02  CA3   CA4  CA5  CA0    0.00   0.0  0
 PQG  CONST_03  CA4   CA5  CA0  CA1    0.00   0.0  0
 PQG  CONST_04  CA4   CA3  CA2  CA1    0.00   0.0  0
 PQG  CONST_05  CA5   CA0  CA1  CA2    0.00   0.0  0
 PQG  CONST_06  CA5   CA4  CA3  CA2    0.00   0.0  0
 PQG  CONST_07  C97   CA0  CA1  CA2  180.00   0.0  0
 PQG  CONST_08  C97   CA0  CA5  CA4  180.00   0.0  0
 PQG  CONST_09  HA21  CA2  CA1  CA0  180.00   0.0  0
 PQG  CONST_10  HA41  CA4  CA5  CA0  180.00   0.0  0
 PQG  CONST_11  HA51  CA5  CA0  CA1  180.00   0.0  0
 PQG  CONST_12  HA31  CA3  CA2  CA1  180.00   0.0  0
 PQG  CONST_13  HA11  CA1  CA2  CA3  180.00   0.0  0
 PQG  Var_01    C97   C96  C95  C94   56.20  30.0  1
 PQG  Var_02    C97   C98  C99  C94  -56.52  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
 PQG  chir_01  C94  C95  NA6  C99  positiv
 PQG  chir_02  C97  C98  CA0  C96  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
 PQG  plan-1  CA0   0.020
 PQG  plan-1  CA1   0.020
 PQG  plan-1  CA2   0.020
 PQG  plan-1  CA3   0.020
 PQG  plan-1  CA4   0.020
 PQG  plan-1  CA5   0.020
 PQG  plan-1  C97   0.020
 PQG  plan-1  HA11  0.020
 PQG  plan-1  HA21  0.020
 PQG  plan-1  HA31  0.020
 PQG  plan-1  HA41  0.020
 PQG  plan-1  HA51  0.020
 PQG  plan-2  C92   0.020
 PQG  plan-2  O93   0.020
 PQG  plan-2  C94   0.020
 PQG  plan-2  OXT   0.020

