# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 18 16:38:24 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: N-cyclohexylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC(=O)CNC1CCCCC1
#
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
 M30  M30  'N-cyclohexylglycine      '  peptide  25  11  .  2016-04-26  2022-03-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_M30
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
 M30  OXT  O  OC    -1  -0.615  -2.1765   -5.2368   3.8272
 M30  C    C  C      0   0.391  -2.2008   -6.4621   3.6014
 M30  O    O  O      0  -0.601  -1.5610   -7.3517   4.1972
 M30  CA   C  CH2    0  -0.410  -3.0913   -6.9068   2.4206
 M30  N    N  NH1    0  -0.607  -3.3456   -8.3313   2.4083
 M30  C3   C  CH1    0  -0.028  -3.6765   -8.8766   1.1061
 M30  C4   C  CH2    0  -0.429  -5.0574   -8.4147   0.6456
 M30  C5   C  CH2    0  -0.431  -5.4404   -9.0290  -0.6975
 M30  C6   C  CH2    0  -0.426  -5.3748  -10.5513  -0.6531
 M30  C7   C  CH2    0  -0.432  -4.0037  -11.0262  -0.1856
 M30  C8   C  CH2    0  -0.442  -3.6279  -10.4015   1.1540
 M30  HA1  H  HCH2   0   0.207  -4.0289   -6.3443   2.4604
 M30  HA2  H  HCH2   0   0.184  -2.5858   -6.5681   1.4967
 M30  H2   H  HNH1   0   0.326  -2.5108   -8.7829   2.7635
 M30  H4   H  HCH1   0   0.166  -2.9494   -8.5444   0.3383
 M30  H5   H  HCH2   0   0.201  -5.7916   -8.7005   1.4081
 M30  H6   H  HCH2   0   0.228  -5.0901   -7.3242   0.5745
 M30  H7   H  HCH2   0   0.224  -6.4411   -8.6999  -0.9870
 M30  H8   H  HCH2   0   0.207  -4.7595   -8.6602  -1.4725
 M30  H9   H  HCH2   0   0.206  -6.1407  -10.9266   0.0345
 M30  H10  H  HCH2   0   0.223  -5.6065  -10.9715  -1.6350
 M30  H11  H  HCH2   0   0.224  -3.9859  -12.1159  -0.1061
 M30  H12  H  HCH2   0   0.208  -3.2516  -10.7600  -0.9364
 M30  H13  H  HCH2   0   0.222  -2.6277  -10.7292   1.4549
 M30  H14  H  HCH2   0   0.207  -4.3189  -10.7509   1.9295

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
 M30  OXT  C    deloc   1.246  0.020  1.246
 M30  C    O    deloc   1.231  0.020  1.231
 M30  C    CA   single  1.516  0.018  1.516
 M30  CA   N    single  1.451  0.016  1.451
 M30  CA   HA1  single  0.970  0.020  1.090
 M30  CA   HA2  single  0.970  0.020  1.090
 M30  N    C3   single  1.450  0.020  1.450
 M30  N    H2   single  0.890  0.020  1.040
 M30  C3   C4   single  1.527  0.020  1.527
 M30  C3   C8   single  1.526  0.020  1.526
 M30  C3   H4   single  0.970  0.020  1.090
 M30  C4   C5   single  1.526  0.020  1.526
 M30  C4   H5   single  0.970  0.020  1.090
 M30  C4   H6   single  0.970  0.020  1.090
 M30  C5   C6   single  1.524  0.020  1.524
 M30  C5   H7   single  0.970  0.020  1.090
 M30  C5   H8   single  0.970  0.020  1.090
 M30  C6   C7   single  1.524  0.020  1.524
 M30  C6   H9   single  0.970  0.020  1.090
 M30  C6   H10  single  0.970  0.020  1.090
 M30  C7   C8   single  1.525  0.020  1.525
 M30  C7   H11  single  0.970  0.020  1.090
 M30  C7   H12  single  0.970  0.020  1.090
 M30  C8   H13  single  0.970  0.020  1.090
 M30  C8   H14  single  0.970  0.020  1.090

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
 M30  CA   C   O    120.80  2.100
 M30  CA   C   OXT  115.65  3.000
 M30  O    C   OXT  127.21  3.000
 M30  HA2  CA  HA1  105.34  3.000
 M30  HA2  CA  N    111.99  3.000
 M30  HA1  CA  N    110.84  3.000
 M30  HA2  CA  C    106.68  3.000
 M30  HA1  CA  C    108.56  3.000
 M30  N    CA  C    113.30  2.900
 M30  H2   N   C3   109.59  3.000
 M30  H2   N   CA   106.91  3.000
 M30  C3   N   CA   114.70  3.000
 M30  H4   C3  C8   107.48  3.000
 M30  H4   C3  C4   107.08  3.000
 M30  C8   C3  C4   109.90  3.000
 M30  H4   C3  N    111.08  3.000
 M30  C8   C3  N    109.89  3.000
 M30  C4   C3  N    111.31  3.000
 M30  H6   C4  H5   106.57  3.000
 M30  H6   C4  C5   109.69  3.000
 M30  H5   C4  C5   109.83  3.000
 M30  H6   C4  C3   110.38  3.000
 M30  H5   C4  C3   108.48  3.000
 M30  C5   C4  C3   111.75  3.000
 M30  H8   C5  H7   106.29  3.000
 M30  H8   C5  C6   109.27  3.000
 M30  H7   C5  C6   110.36  3.000
 M30  H8   C5  C4   109.34  3.000
 M30  H7   C5  C4   109.99  3.000
 M30  C6   C5  C4   111.45  3.000
 M30  H10  C6  H9   106.49  3.000
 M30  H10  C6  C7   110.27  3.000
 M30  H9   C6  C7   109.24  3.000
 M30  H10  C6  C5   110.41  3.000
 M30  H9   C6  C5   109.29  3.000
 M30  C7   C6  C5   111.02  3.000
 M30  H12  C7  H11  106.32  3.000
 M30  H12  C7  C8   109.47  3.000
 M30  H11  C7  C8   109.91  3.000
 M30  H12  C7  C6   109.36  3.000
 M30  H11  C7  C6   110.34  3.000
 M30  C8   C7  C6   111.31  3.000
 M30  H14  C8  H13  106.63  3.000
 M30  H14  C8  C7   109.61  3.000
 M30  H13  C8  C7   110.12  3.000
 M30  H14  C8  C3   108.70  3.000
 M30  H13  C8  C3   109.68  3.000
 M30  C7   C8  C3   111.95  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
 M30  Var_01  C6  C5  C4  C3     55.86  30.0  1
 M30  Var_02  C6  C7  C8  C3    -55.84  30.0  1
 M30  Var_03  C7  C6  C5  C4    -54.75  30.0  1
 M30  Var_04  C8  C7  C6  C5     54.65  30.0  1
 M30  Var_05  C3  N   CA  C    -155.87  30.0  3
 M30  Var_06  N   CA  C   OXT  -165.60  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
 M30  chir_01  C3  N  C4  C8  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
 M30  plan-1  OXT  0.020
 M30  plan-1  C    0.020
 M30  plan-1  O    0.020
 M30  plan-1  CA   0.020

