# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Mon Apr 20 06:52:31 2020
#   Inital geometry file: a 68 line input string
#   Ligand name: N-cycloheptylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC1CCCCCC1
#
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
 CGH  CGH  'N-cycloheptylglycine     '  peptide  28  12  .  2022-03-15  2022-07-24
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as OK
;

data_comp_CGH
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
 CGH  C14   C  C      0   0.386  -3.2568   0.1358   0.2126
 CGH  O32   O  O      0  -0.609  -3.3221  -0.5782   1.2332
 CGH  C5    C  CH2    0  -0.404  -1.8633   0.3627  -0.4022
 CGH  N21   N  NH1    0  -0.604  -0.9018  -0.6405  -0.0062
 CGH  C49   C  CH1    0  -0.053   0.4948  -0.2636  -0.1919
 CGH  C48   C  CH2    0  -0.421   1.3456  -1.5304  -0.0742
 CGH  C47   C  CH2    0  -0.431   2.8003  -1.4323  -0.5221
 CGH  C46   C  CH2    0  -0.434   3.6372  -0.3076   0.0850
 CGH  C52   C  CH2    0  -0.440   3.2359   1.0775  -0.4238
 CGH  C51   C  CH2    0  -0.424   2.0772   1.7435   0.3225
 CGH  C50   C  CH2    0  -0.462   0.9642   0.8130   0.8023
 CGH  H5    H  HCH2   0   0.211  -1.9516   0.3777  -1.4935
 CGH  H5A   H  HCH2   0   0.191  -1.5670   1.3891  -0.1198
 CGH  HN21  H  HNH1   0   0.322  -1.0735  -0.8754   0.9650
 CGH  H49   H  HCH1   0   0.204   0.5797   0.1239  -1.2164
 CGH  H48   H  HCH2   0   0.202   1.3118  -1.8619   0.9709
 CGH  H48A  H  HCH2   0   0.217   0.8625  -2.3192  -0.6573
 CGH  H47   H  HCH2   0   0.222   3.2785  -2.3914  -0.3037
 CGH  H47A  H  HCH2   0   0.206   2.8338  -1.3241  -1.6122
 CGH  H46   H  HCH2   0   0.213   3.5967  -0.3460   1.1788
 CGH  H46A  H  HCH2   0   0.225   4.6818  -0.4878  -0.1820
 CGH  H52   H  HCH2   0   0.225   4.0970   1.7494  -0.3850
 CGH  H52A  H  HCH2   0   0.211   2.9877   0.9863  -1.4860
 CGH  H51   H  HCH2   0   0.215   2.4695   2.2746   1.1944
 CGH  H51A  H  HCH2   0   0.215   1.6462   2.5123  -0.3250
 CGH  H50   H  HCH2   0   0.230   0.1145   1.4410   1.0873
 CGH  H50A  H  HCH2   0   0.210   1.2763   0.3100   1.7241
 CGH  OXT   O  OC    -1  -0.624  -4.2024   0.7264  -0.3457

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
 CGH  C14  O32   deloc   1.247  0.020  1.247
 CGH  C14  C5    single  1.540  0.020  1.540
 CGH  C5   N21   single  1.445  0.020  1.445
 CGH  N21  C49   single  1.458  0.020  1.458
 CGH  C49  C48   single  1.530  0.020  1.530
 CGH  C49  C50   single  1.539  0.020  1.539
 CGH  C48  C47   single  1.525  0.020  1.525
 CGH  C47  C46   single  1.528  0.020  1.528
 CGH  C46  C52   single  1.529  0.020  1.529
 CGH  C52  C51   single  1.531  0.020  1.531
 CGH  C51  C50   single  1.528  0.020  1.528
 CGH  C5   H5    single  0.970  0.020  1.090
 CGH  C5   H5A   single  0.970  0.020  1.090
 CGH  N21  HN21  single  0.890  0.020  1.040
 CGH  C49  H49   single  0.970  0.020  1.090
 CGH  C48  H48   single  0.970  0.020  1.090
 CGH  C48  H48A  single  0.970  0.020  1.090
 CGH  C47  H47   single  0.970  0.020  1.090
 CGH  C47  H47A  single  0.970  0.020  1.090
 CGH  C46  H46   single  0.970  0.020  1.090
 CGH  C46  H46A  single  0.970  0.020  1.090
 CGH  C52  H52   single  0.970  0.020  1.090
 CGH  C52  H52A  single  0.970  0.020  1.090
 CGH  C51  H51   single  0.970  0.020  1.090
 CGH  C51  H51A  single  0.970  0.020  1.090
 CGH  C50  H50   single  0.970  0.020  1.090
 CGH  C50  H50A  single  0.970  0.020  1.090
 CGH  C14  OXT   deloc   1.247  0.020  1.247

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
 CGH  OXT   C14  C5   115.96  3.000
 CGH  OXT   C14  O32  126.71  3.000
 CGH  C5    C14  O32  117.29  3.000
 CGH  H5A   C5   H5   105.29  3.000
 CGH  H5A   C5   N21  113.36  3.000
 CGH  H5    C5   N21  109.66  3.000
 CGH  H5A   C5   C14  106.11  3.000
 CGH  H5    C5   C14  109.08  3.000
 CGH  N21   C5   C14  112.98  3.000
 CGH  HN21  N21  C49  110.13  3.000
 CGH  HN21  N21  C5   108.10  3.000
 CGH  C49   N21  C5   115.02  3.000
 CGH  H49   C49  C50  109.40  3.000
 CGH  H49   C49  C48  108.71  3.000
 CGH  C50   C49  C48  111.09  3.000
 CGH  H49   C49  N21  106.49  3.000
 CGH  C50   C49  N21  112.99  3.000
 CGH  C48   C49  N21  107.98  3.000
 CGH  H48A  C48  H48  106.05  3.000
 CGH  H48A  C48  C47  108.13  3.000
 CGH  H48   C48  C47  109.18  3.000
 CGH  H48A  C48  C49  108.09  3.000
 CGH  H48   C48  C49  107.84  3.000
 CGH  C47   C48  C49  117.02  3.000
 CGH  H47A  C47  H47  105.77  3.000
 CGH  H47A  C47  C46  107.81  3.000
 CGH  H47   C47  C46  109.07  3.000
 CGH  H47A  C47  C48  109.12  3.000
 CGH  H47   C47  C48  107.57  3.000
 CGH  C46   C47  C48  116.94  3.000
 CGH  H46A  C46  H46  105.88  3.000
 CGH  H46A  C46  C52  108.59  3.000
 CGH  H46   C46  C52  110.75  3.000
 CGH  H46A  C46  C47  107.76  3.000
 CGH  H46   C46  C47  110.54  3.000
 CGH  C52   C46  C47  113.01  3.000
 CGH  H52A  C52  H52  105.32  3.000
 CGH  H52A  C52  C51  109.74  3.000
 CGH  H52   C52  C51  108.16  3.000
 CGH  H52A  C52  C46  107.87  3.000
 CGH  H52   C52  C46  109.77  3.000
 CGH  C51   C52  C46  115.50  3.000
 CGH  H51A  C51  H51  105.78  3.000
 CGH  H51A  C51  C50  109.08  3.000
 CGH  H51   C51  C50  107.85  3.000
 CGH  H51A  C51  C52  108.40  3.000
 CGH  H51   C51  C52  109.18  3.000
 CGH  C50   C51  C52  116.07  3.000
 CGH  H50A  C50  H50  105.40  3.000
 CGH  H50A  C50  C51  109.65  3.000
 CGH  H50   C50  C51  107.33  3.000
 CGH  H50A  C50  C49  108.02  3.000
 CGH  H50   C50  C49  109.45  3.000
 CGH  C51   C50  C49  116.44  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
 CGH  Var_01  C49  N21  C5   C14  -161.33  30.0  3
 CGH  Var_02  N21  C5   C14  O32    20.60  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
 CGH  chir_01  C49  N21  C48  C50  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
 CGH  plan-1  C14  0.020
 CGH  plan-1  O32  0.020
 CGH  plan-1  C5   0.020
 CGH  plan-1  OXT  0.020

