# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 17:12:05 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  31  13  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

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   0.388  -3.5565   0.1478   0.0287
 CNG  O32   O  O      0  -0.610  -3.7788  -0.4899   1.0768
 CNG  C5    C  CH2    0  -0.407  -2.0853   0.3958  -0.3493
 CNG  N21   N  NH1    0  -0.602  -1.1779  -0.5382   0.2791
 CNG  C49   C  CH1    0  -0.042   0.2414  -0.2359   0.1295
 CNG  C48   C  CH2    0  -0.451   1.0686  -1.4531   0.5822
 CNG  C47   C  CH2    0  -0.435   2.1847  -1.8859  -0.3677
 CNG  C46   C  CH2    0  -0.436   3.3826  -0.9564  -0.5675
 CNG  C45   C  CH2    0  -0.448   3.0722   0.3920  -1.2330
 CNG  C44   C  CH2    0  -0.423   2.9399   1.5759  -0.2704
 CNG  C43   C  CH2    0  -0.440   2.1413   1.3399   1.0075
 CNG  C42   C  CH2    0  -0.438   0.6499   1.0576   0.8551
 CNG  H5    H  HCH2   0   0.209  -1.9760   0.3215  -1.4366
 CNG  H5A   H  HCH2   0   0.194  -1.8800   1.4536  -0.1083
 CNG  HN21  H  HNH1   0   0.319  -1.4194  -0.6168   1.2603
 CNG  H49   H  HCH1   0   0.208   0.3957  -0.0985  -0.9456
 CNG  H48   H  HCH2   0   0.214   1.4695  -1.2962   1.5894
 CNG  H48A  H  HCH2   0   0.226   0.3791  -2.2970   0.6656
 CNG  H47   H  HCH2   0   0.219   2.5651  -2.8500  -0.0165
 CNG  H47A  H  HCH2   0   0.209   1.7386  -2.0857  -1.3488
 CNG  H46   H  HCH2   0   0.215   3.8949  -0.7975   0.3869
 CNG  H46A  H  HCH2   0   0.225   4.0980  -1.4977  -1.1919
 CNG  H45   H  HCH2   0   0.228   3.8724   0.6340  -1.9376
 CNG  H45A  H  HCH2   0   0.218   2.1760   0.2957  -1.8512
 CNG  H44   H  HCH2   0   0.215   3.9477   1.8802   0.0290
 CNG  H44A  H  HCH2   0   0.212   2.5181   2.4308  -0.8088
 CNG  H43   H  HCH2   0   0.214   2.6099   0.5396   1.5876
 CNG  H43A  H  HCH2   0   0.225   2.2425   2.2340   1.6300
 CNG  H42   H  HCH2   0   0.214   0.1771   1.9159   0.3675
 CNG  H42A  H  HCH2   0   0.208   0.2219   1.0058   1.8636
 CNG  OXT   O  OC    -1  -0.626  -4.4074   0.6505  -0.7328

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   deloc   1.247  0.020  1.247
 CNG  C14  C5    single  1.539  0.020  1.539
 CNG  C5   N21   single  1.446  0.020  1.446
 CNG  N21  C49   single  1.459  0.020  1.459
 CNG  C49  C48   single  1.540  0.020  1.540
 CNG  C49  C42   single  1.538  0.020  1.538
 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  1.525  0.020  1.525
 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   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
 CNG  OXT   C14  C5   115.91  3.000
 CNG  OXT   C14  O32  126.70  3.000
 CNG  C5    C14  O32  117.34  3.000
 CNG  H5A   C5   H5   105.25  3.000
 CNG  H5A   C5   N21  114.03  3.000
 CNG  H5    C5   N21  108.96  3.000
 CNG  H5A   C5   C14  106.18  3.000
 CNG  H5    C5   C14  109.17  3.000
 CNG  N21   C5   C14  112.90  3.000
 CNG  HN21  N21  C49  110.31  3.000
 CNG  HN21  N21  C5   108.74  3.000
 CNG  C49   N21  C5   115.61  3.000
 CNG  H49   C49  C42  108.68  3.000
 CNG  H49   C49  C48  108.20  3.000
 CNG  C42   C49  C48  112.54  3.000
 CNG  H49   C49  N21  105.30  3.000
 CNG  C42   C49  N21  112.59  3.000
 CNG  C48   C49  N21  109.19  3.000
 CNG  H48A  C48  H48  105.74  3.000
 CNG  H48A  C48  C47  106.83  3.000
 CNG  H48   C48  C47  110.18  3.000
 CNG  H48A  C48  C49  107.09  3.000
 CNG  H48   C48  C49  110.72  3.000
 CNG  C47   C48  C49  115.69  3.000
 CNG  H47A  C47  H47  105.55  3.000
 CNG  H47A  C47  C46  108.22  3.000
 CNG  H47   C47  C46  107.76  3.000
 CNG  H47A  C47  C48  108.11  3.000
 CNG  H47   C47  C48  107.69  3.000
 CNG  C46   C47  C48  118.76  3.000
 CNG  H46A  C46  H46  105.28  3.000
 CNG  H46A  C46  C45  108.64  3.000
 CNG  H46   C46  C45  110.18  3.000
 CNG  H46A  C46  C47  106.64  3.000
 CNG  H46   C46  C47  109.93  3.000
 CNG  C45   C46  C47  115.60  3.000
 CNG  H45A  C45  H45  104.78  3.000
 CNG  H45A  C45  C44  110.65  3.000
 CNG  H45   C45  C44  107.29  3.000
 CNG  H45A  C45  C46  109.48  3.000
 CNG  H45   C45  C46  109.02  3.000
 CNG  C44   C45  C46  115.08  3.000
 CNG  H44A  C44  H44  105.79  3.000
 CNG  H44A  C44  C43  109.34  3.000
 CNG  H44   C44  C43  107.21  3.000
 CNG  H44A  C44  C45  109.14  3.000
 CNG  H44   C44  C45  107.89  3.000
 CNG  C43   C44  C45  116.89  3.000
 CNG  H43A  C43  H43  104.86  3.000
 CNG  H43A  C43  C42  107.37  3.000
 CNG  H43   C43  C42  109.65  3.000
 CNG  H43A  C43  C44  107.57  3.000
 CNG  H43   C43  C44  109.47  3.000
 CNG  C42   C43  C44  117.18  3.000
 CNG  H42A  C42  H42  106.14  3.000
 CNG  H42A  C42  C43  107.36  3.000
 CNG  H42   C42  C43  108.76  3.000
 CNG  H42A  C42  C49  106.89  3.000
 CNG  H42   C42  C49  109.54  3.000
 CNG  C43   C42  C49  117.54  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  Var_01  C49  N21  C5   C14  -170.96  30.0  3
 CNG  Var_02  N21  C5   C14  O32    21.28  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

