# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 23:25:18 2020
#   Inital geometry file: a 74 line input string
#   Ligand name: N-cyclooctylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC1CCCCCCC1
#
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
 CNG  CNG  'N-cyclooctylglycine      '  peptide  32  13  .  2022-03-15  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_CNG
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
 CNG  C14   C  C     0   0.525  -3.4762  -0.0074  -0.1481
 CNG  O32   O  O     0  -0.440  -3.8562  -1.0605   0.2945
 CNG  C5    C  CH2   0  -0.395  -2.0509   0.4872  -0.1281
 CNG  N21   N  NH1   0  -0.601  -1.1542  -0.5125   0.3899
 CNG  C49   C  CH1   0  -0.054   0.2639  -0.2193   0.1819
 CNG  C48   C  CH2   0  -0.457   1.0929  -1.4320   0.6365
 CNG  C47   C  CH2   0  -0.436   2.1749  -1.8921  -0.3390
 CNG  C46   C  CH2   0  -0.437   3.3688  -0.9728  -0.5982
 CNG  C45   C  CH2   0  -0.451   3.0437   0.3590  -1.2898
 CNG  C44   C  CH2   0  -0.424   2.9491   1.5694  -0.3558
 CNG  C43   C  CH2   0  -0.442   2.1946   1.3711   0.9538
 CNG  C42   C  CH2   0  -0.441   0.6982   1.0901   0.8589
 CNG  H5    H  HCH2  0   0.270  -1.7615   0.7288  -1.1563
 CNG  H5A   H  HCH2  0   0.249  -2.0487   1.4471   0.4098
 CNG  HN21  H  HNH1  0   0.340  -1.3271  -0.6469   1.3802
 CNG  H49   H  HCH1  0   0.222   0.3777  -0.1112  -0.9014
 CNG  H48   H  HCH2  0   0.221   1.5258  -1.2531   1.6261
 CNG  H48A  H  HCH2  0   0.232   0.4037  -2.2712   0.7613
 CNG  H47   H  HCH2  0   0.222   2.5618  -2.8487   0.0246
 CNG  H47A  H  HCH2  0   0.211   1.6967  -2.1140  -1.2998
 CNG  H46   H  HCH2  0   0.217   3.9093  -0.7902   0.3362
 CNG  H46A  H  HCH2  0   0.227   4.0638  -1.5333  -1.2284
 CNG  H45   H  HCH2  0   0.230   3.8224   0.5776  -2.0251
 CNG  H45A  H  HCH2  0   0.219   2.1277   0.2536  -1.8768
 CNG  H44   H  HCH2  0   0.217   3.9676   1.8767  -0.0993
 CNG  H44A  H  HCH2  0   0.214   2.5122   2.4113  -0.9024
 CNG  H43   H  HCH2  0   0.216   2.6806   0.5868   1.5413
 CNG  H43A  H  HCH2  0   0.228   2.3158   2.2819   1.5475
 CNG  H42   H  HCH2  0   0.220   0.2124   1.9351   0.3601
 CNG  H42A  H  HCH2  0   0.214   0.3030   1.0710   1.8819
 CNG  OXT   O  OH1   0  -0.598  -4.2860   0.8862  -0.7086
 CNG  HXT   H  HOH1  0   0.481  -5.1982   0.5601  -0.6979

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
 CNG  C14  O32   double  1.204  0.020  1.204
 CNG  C14  C5    single  1.509  0.020  1.509
 CNG  C5   N21   single  1.439  0.020  1.439
 CNG  N21  C49   single  1.463  0.020  1.463
 CNG  C49  C48   single  1.538  0.020  1.538
 CNG  C49  C42   single  1.537  0.020  1.537
 CNG  C48  C47   single  1.528  0.020  1.528
 CNG  C47  C46   single  1.529  0.020  1.529
 CNG  C46  C45   single  1.535  0.020  1.535
 CNG  C45  C44   single  1.532  0.020  1.532
 CNG  C44  C43   single  1.524  0.020  1.524
 CNG  C43  C42   single  1.526  0.020  1.526
 CNG  C5   H5    single  0.970  0.020  1.090
 CNG  C5   H5A   single  0.970  0.020  1.090
 CNG  N21  HN21  single  0.890  0.020  1.040
 CNG  C49  H49   single  0.970  0.020  1.090
 CNG  C48  H48   single  0.970  0.020  1.090
 CNG  C48  H48A  single  0.970  0.020  1.090
 CNG  C47  H47   single  0.970  0.020  1.090
 CNG  C47  H47A  single  0.970  0.020  1.090
 CNG  C46  H46   single  0.970  0.020  1.090
 CNG  C46  H46A  single  0.970  0.020  1.090
 CNG  C45  H45   single  0.970  0.020  1.090
 CNG  C45  H45A  single  0.970  0.020  1.090
 CNG  C44  H44   single  0.970  0.020  1.090
 CNG  C44  H44A  single  0.970  0.020  1.090
 CNG  C43  H43   single  0.970  0.020  1.090
 CNG  C43  H43A  single  0.970  0.020  1.090
 CNG  C42  H42   single  0.970  0.020  1.090
 CNG  C42  H42A  single  0.970  0.020  1.090
 CNG  C14  OXT   single  1.330  0.020  1.330
 CNG  OXT  HXT   single  0.850  0.020  0.980

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
 CNG  OXT   C14  C5   111.13  3.000
 CNG  OXT   C14  O32  123.41  3.000
 CNG  C5    C14  O32  125.45  3.000
 CNG  H5A   C5   H5   105.43  3.000
 CNG  H5A   C5   N21  115.39  3.000
 CNG  H5    C5   N21  109.06  3.000
 CNG  H5A   C5   C14  107.12  3.000
 CNG  H5    C5   C14  108.02  3.000
 CNG  N21   C5   C14  111.44  3.000
 CNG  HN21  N21  C49  109.31  3.000
 CNG  HN21  N21  C5   109.71  3.000
 CNG  C49   N21  C5   114.42  3.000
 CNG  H49   C49  C42  108.82  3.000
 CNG  H49   C49  C48  108.32  3.000
 CNG  C42   C49  C48  112.91  3.000
 CNG  H49   C49  N21  105.15  3.000
 CNG  C42   C49  N21  112.46  3.000
 CNG  C48   C49  N21  108.81  3.000
 CNG  H48A  C48  H48  105.76  3.000
 CNG  H48A  C48  C47  106.75  3.000
 CNG  H48   C48  C47  110.26  3.000
 CNG  H48A  C48  C49  107.41  3.000
 CNG  H48   C48  C49  110.58  3.000
 CNG  C47   C48  C49  115.50  3.000
 CNG  H47A  C47  H47  105.58  3.000
 CNG  H47A  C47  C46  108.29  3.000
 CNG  H47   C47  C46  107.82  3.000
 CNG  H47A  C47  C48  108.16  3.000
 CNG  H47   C47  C48  107.55  3.000
 CNG  C46   C47  C48  118.70  3.000
 CNG  H46A  C46  H46  105.29  3.000
 CNG  H46A  C46  C45  108.65  3.000
 CNG  H46   C46  C45  110.14  3.000
 CNG  H46A  C46  C47  106.62  3.000
 CNG  H46   C46  C47  109.95  3.000
 CNG  C45   C46  C47  115.63  3.000
 CNG  H45A  C45  H45  104.78  3.000
 CNG  H45A  C45  C44  110.60  3.000
 CNG  H45   C45  C44  107.23  3.000
 CNG  H45A  C45  C46  109.61  3.000
 CNG  H45   C45  C46  109.00  3.000
 CNG  C44   C45  C46  115.08  3.000
 CNG  H44A  C44  H44  105.81  3.000
 CNG  H44A  C44  C43  109.36  3.000
 CNG  H44   C44  C43  107.20  3.000
 CNG  H44A  C44  C45  109.14  3.000
 CNG  H44   C44  C45  107.90  3.000
 CNG  C43   C44  C45  116.85  3.000
 CNG  H43A  C43  H43  104.85  3.000
 CNG  H43A  C43  C42  107.21  3.000
 CNG  H43   C43  C42  109.70  3.000
 CNG  H43A  C43  C44  107.64  3.000
 CNG  H43   C43  C44  109.55  3.000
 CNG  C42   C43  C44  117.13  3.000
 CNG  H42A  C42  H42  106.17  3.000
 CNG  H42A  C42  C43  107.37  3.000
 CNG  H42   C42  C43  108.74  3.000
 CNG  H42A  C42  C49  107.12  3.000
 CNG  H42   C42  C49  109.36  3.000
 CNG  C43   C42  C49  117.49  3.000
 CNG  HXT   OXT  C14  110.03  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
 CNG  CONST_01  HXT  OXT  C14  O32    0.00   0.0  0
 CNG  Var_01    C49  N21  C5   C14  167.79  30.0  3
 CNG  Var_02    N21  C5   C14  O32    5.02  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
 CNG  chir_01  C49  N21  C48  C42  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
 CNG  plan-1  C14  0.020
 CNG  plan-1  O32  0.020
 CNG  plan-1  C5   0.020
 CNG  plan-1  OXT  0.020
 CNG  plan-1  HXT  0.020

