# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Apr 30 20:18:08 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  29  12  .  2022-03-15  2022-11-17
;
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   0.518  -3.2568  -0.0554  -0.0153
 CGH  O32   O  O     0  -0.441  -3.5702  -1.0402   0.6032
 CGH  C5    C  CH2   0  -0.384  -1.8420   0.3675  -0.3148
 CGH  N21   N  NH1   0  -0.602  -0.8946  -0.6382   0.0877
 CGH  C49   C  CH1   0  -0.062   0.4992  -0.2630  -0.1473
 CGH  C48   C  CH2   0  -0.423   1.3500  -1.5281  -0.0249
 CGH  C47   C  CH2   0  -0.432   2.7878  -1.4351  -0.5260
 CGH  C46   C  CH2   0  -0.436   3.6401  -0.2911   0.0211
 CGH  C52   C  CH2   0  -0.442   3.2157   1.0791  -0.5088
 CGH  C51   C  CH2   0  -0.424   2.0821   1.7607   0.2620
 CGH  C50   C  CH2   0  -0.466   0.9951   0.8363   0.8077
 CGH  H5    H  HCH2  0   0.272  -1.7555   0.5342  -1.3931
 CGH  H5A   H  HCH2  0   0.242  -1.6992   1.3593   0.1451
 CGH  HN21  H  HNH1  0   0.340  -1.0205  -0.8541   1.0706
 CGH  H49   H  HCH1  0   0.218   0.5497   0.0995  -1.1825
 CGH  H48   H  HCH2  0   0.207   1.3537  -1.8330   1.0286
 CGH  H48A  H  HCH2  0   0.223   0.8496  -2.3307  -0.5729
 CGH  H47   H  HCH2  0   0.225   3.2773  -2.3860  -0.2983
 CGH  H47A  H  HCH2  0   0.209   2.7817  -1.3563  -1.6189
 CGH  H46   H  HCH2  0   0.214   3.6392  -0.3005   1.1162
 CGH  H46A  H  HCH2  0   0.227   4.6749  -0.4757  -0.2782
 CGH  H52   H  HCH2  0   0.228   4.0749   1.7542  -0.5175
 CGH  H52A  H  HCH2  0   0.213   2.9303   0.9609  -1.5589
 CGH  H51   H  HCH2  0   0.219   2.5030   2.3154   1.1053
 CGH  H51A  H  HCH2  0   0.218   1.6219   2.5096  -0.3883
 CGH  H50   H  HCH2  0   0.234   0.1541   1.4649   1.1162
 CGH  H50A  H  HCH2  0   0.217   1.3466   0.3538   1.7261
 CGH  OXT   O  OH1   0  -0.596  -4.1343   0.8145  -0.5035
 CGH  HXT   H  HOH1  0   0.482  -5.0357   0.5366  -0.2828

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   double  1.204  0.020  1.204
 CGH  C14  C5    single  1.507  0.020  1.507
 CGH  C5   N21   single  1.439  0.020  1.439
 CGH  N21  C49   single  1.462  0.020  1.462
 CGH  C49  C48   single  1.530  0.020  1.530
 CGH  C49  C50   single  1.538  0.020  1.538
 CGH  C48  C47   single  1.526  0.020  1.526
 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   single  1.329  0.020  1.329
 CGH  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
 CGH  OXT   C14  C5   111.31  3.000
 CGH  OXT   C14  O32  123.52  3.000
 CGH  C5    C14  O32  125.16  3.000
 CGH  H5A   C5   H5   105.29  3.000
 CGH  H5A   C5   N21  115.26  3.000
 CGH  H5    C5   N21  109.27  3.000
 CGH  H5A   C5   C14  106.93  3.000
 CGH  H5    C5   C14  108.22  3.000
 CGH  N21   C5   C14  111.49  3.000
 CGH  HN21  N21  C49  109.19  3.000
 CGH  HN21  N21  C5   109.77  3.000
 CGH  C49   N21  C5   113.78  3.000
 CGH  H49   C49  C50  109.55  3.000
 CGH  H49   C49  C48  108.85  3.000
 CGH  C50   C49  C48  111.23  3.000
 CGH  H49   C49  N21  106.27  3.000
 CGH  C50   C49  N21  113.00  3.000
 CGH  C48   C49  N21  107.76  3.000
 CGH  H48A  C48  H48  106.21  3.000
 CGH  H48A  C48  C47  108.15  3.000
 CGH  H48   C48  C47  109.23  3.000
 CGH  H48A  C48  C49  108.21  3.000
 CGH  H48   C48  C49  107.98  3.000
 CGH  C47   C48  C49  116.58  3.000
 CGH  H47A  C47  H47  105.83  3.000
 CGH  H47A  C47  C46  107.85  3.000
 CGH  H47   C47  C46  109.07  3.000
 CGH  H47A  C47  C48  109.08  3.000
 CGH  H47   C47  C48  107.49  3.000
 CGH  C46   C47  C48  116.99  3.000
 CGH  H46A  C46  H46  105.85  3.000
 CGH  H46A  C46  C52  108.61  3.000
 CGH  H46   C46  C52  110.73  3.000
 CGH  H46A  C46  C47  107.68  3.000
 CGH  H46   C46  C47  110.57  3.000
 CGH  C52   C46  C47  113.08  3.000
 CGH  H52A  C52  H52  105.32  3.000
 CGH  H52A  C52  C51  109.76  3.000
 CGH  H52   C52  C51  108.12  3.000
 CGH  H52A  C52  C46  107.94  3.000
 CGH  H52   C52  C46  109.76  3.000
 CGH  C51   C52  C46  115.46  3.000
 CGH  H51A  C51  H51  105.86  3.000
 CGH  H51A  C51  C50  109.11  3.000
 CGH  H51   C51  C50  107.78  3.000
 CGH  H51A  C51  C52  108.49  3.000
 CGH  H51   C51  C52  109.22  3.000
 CGH  C50   C51  C52  115.93  3.000
 CGH  H50A  C50  H50  105.27  3.000
 CGH  H50A  C50  C51  109.73  3.000
 CGH  H50   C50  C51  107.45  3.000
 CGH  H50A  C50  C49  108.02  3.000
 CGH  H50   C50  C49  109.74  3.000
 CGH  C51   C50  C49  116.10  3.000
 CGH  HXT   OXT  C14  110.06  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  CONST_01  HXT  OXT  C14  O32     0.00   0.0  0
 CGH  Var_01    C49  N21  C5   C14  -178.43  30.0  3
 CGH  Var_02    N21  C5   C14  O32     7.13  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
 CGH  plan-1  HXT  0.020

