# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sun May  3 23:30:27 2020
#   Inital geometry file: a 64 line input string
#   Ligand name: glycylglycylglycine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: NCC(=O)NCC(=O)NCC(O)=O
#
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
 GGG  GGG  'glycylglycylglycine      '  ligand  23  13  .  2021-08-10  2021-08-10  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GGG
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
 GGG  N1    N  NH2    0  -0.792   5.5930  -0.0572  -0.1622
 GGG  CA1   C  CH2    0  -0.408   4.3495   0.6258   0.1179
 GGG  C1    C  C      0   0.536   3.1734  -0.3348   0.0701
 GGG  O1    O  O      0  -0.502   3.3093  -1.5476   0.1411
 GGG  N2    N  NH1    0  -0.643   1.9753   0.2599  -0.0144
 GGG  CA2   C  CH2    0  -0.369   0.7368  -0.4647   0.0249
 GGG  C2    C  C      0   0.517  -0.4265   0.5173  -0.0182
 GGG  O2    O  O      0  -0.506  -0.2435   1.7285  -0.0696
 GGG  N3    N  NH1    0  -0.629  -1.6284  -0.0505   0.0045
 GGG  CA3   C  CH2    0  -0.411  -2.8705   0.6797  -0.0244
 GGG  C3    C  C      0   0.400  -4.0745  -0.2836   0.0204
 GGG  O3    O  O      0  -0.599  -3.8238  -1.5024   0.0826
 GGG  O     O  OC    -1  -0.608  -5.1897   0.2630  -0.0096
 GGG  HN1   H  HNH2   0   0.353   6.3506   0.6109  -0.1149
 GGG  HN1A  H  HNH2   0   0.344   5.7778  -0.7397   0.5611
 GGG  HA1   H  HCH2   0   0.240   4.3116   1.1270   1.0971
 GGG  HA1A  H  HCH2   0   0.253   4.1970   1.4118  -0.6257
 GGG  HN2   H  HNH1   0   0.399   1.9081   1.2658  -0.0679
 GGG  HA2   H  HCH2   0   0.273   0.6524  -1.1556  -0.8195
 GGG  HA2A  H  HCH2   0   0.273   0.6605  -1.0708   0.9330
 GGG  HN3   H  HNH1   0   0.392  -1.7297  -1.0558   0.0489
 GGG  HA3   H  HCH2   0   0.244  -2.9365   1.3680   0.8236
 GGG  HA3A  H  HCH2   0   0.243  -2.9391   1.2929  -0.9279

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
 GGG  N1   CA1   single  1.446  0.020  1.446
 GGG  CA1  C1    single  1.519  0.020  1.519
 GGG  C1   O1    double  1.223  0.020  1.223
 GGG  C1   N2    single  1.340  0.020  1.340
 GGG  N2   CA2   single  1.435  0.020  1.435
 GGG  CA2  C2    single  1.523  0.020  1.523
 GGG  C2   O2    double  1.226  0.020  1.226
 GGG  C2   N3    single  1.329  0.020  1.329
 GGG  N3   CA3   single  1.441  0.020  1.441
 GGG  CA3  C3    single  1.543  0.020  1.543
 GGG  C3   O3    deloc   1.246  0.020  1.246
 GGG  C3   O     deloc   1.242  0.020  1.242
 GGG  N1   HN1   single  0.890  0.020  1.040
 GGG  N1   HN1A  single  0.890  0.020  1.040
 GGG  CA1  HA1   single  0.970  0.020  1.090
 GGG  CA1  HA1A  single  0.970  0.020  1.090
 GGG  N2   HN2   single  0.860  0.020  1.020
 GGG  CA2  HA2   single  0.970  0.020  1.090
 GGG  CA2  HA2A  single  0.970  0.020  1.090
 GGG  N3   HN3   single  0.860  0.020  1.020
 GGG  CA3  HA3   single  0.970  0.020  1.090
 GGG  CA3  HA3A  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
 GGG  HN1A  N1   HN1  106.00  3.000
 GGG  HN1A  N1   CA1  109.71  3.000
 GGG  HN1   N1   CA1  108.85  3.000
 GGG  HA1A  CA1  HA1  105.85  3.000
 GGG  HA1A  CA1  C1   108.99  3.000
 GGG  HA1   CA1  C1   106.81  3.000
 GGG  HA1A  CA1  N1   109.14  3.000
 GGG  HA1   CA1  N1   114.64  3.000
 GGG  C1    CA1  N1   111.16  3.000
 GGG  N2    C1   O1   122.90  3.000
 GGG  N2    C1   CA1  114.42  3.000
 GGG  O1    C1   CA1  122.64  3.000
 GGG  HN2   N2   CA2  116.55  3.000
 GGG  HN2   N2   C1   120.32  3.000
 GGG  CA2   N2   C1   123.06  3.000
 GGG  HA2A  CA2  HA2  106.57  3.000
 GGG  HA2A  CA2  C2   109.11  3.000
 GGG  HA2   CA2  C2   109.04  3.000
 GGG  HA2A  CA2  N2   111.25  3.000
 GGG  HA2   CA2  N2   111.36  3.000
 GGG  C2    CA2  N2   109.44  3.000
 GGG  N3    C2   O2   123.89  3.000
 GGG  N3    C2   CA2  114.50  3.000
 GGG  O2    C2   CA2  121.61  3.000
 GGG  HN3   N3   CA3  114.72  3.000
 GGG  HN3   N3   C2   121.05  3.000
 GGG  CA3   N3   C2   124.23  3.000
 GGG  HA3A  CA3  HA3  106.48  3.000
 GGG  HA3A  CA3  C3   108.97  3.000
 GGG  HA3   CA3  C3   108.86  3.000
 GGG  HA3A  CA3  N3   110.77  3.000
 GGG  HA3   CA3  N3   110.81  3.000
 GGG  C3    CA3  N3   110.84  3.000
 GGG  O     C3   O3   127.75  3.000
 GGG  O     C3   CA3  115.16  3.000
 GGG  O3    C3   CA3  117.08  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
 GGG  CONST_01  CA2  N2   C1   CA1   180.00   0.0  0
 GGG  CONST_02  CA2  N2   C1   O1      0.00   0.0  0
 GGG  CONST_03  CA3  N3   C2   CA2   180.00   0.0  0
 GGG  CONST_04  CA3  N3   C2   O2      0.00   0.0  0
 GGG  CONST_05  HN2  N2   C1   CA1     0.00   0.0  0
 GGG  CONST_06  HN3  N3   C2   CA2     0.00   0.0  0
 GGG  Var_01    O1   C1   CA1  N1     17.82  30.0  3
 GGG  Var_02    C2   CA2  N2   C1    176.94  30.0  3
 GGG  Var_03    O2   C2   CA2  N2     -0.42  30.0  3
 GGG  Var_04    C3   CA3  N3   C2   -179.75  30.0  3
 GGG  Var_05    O3   C3   CA3  N3      0.50  30.0  3
 GGG  Var_06    HN1  N1   CA1  C1   -179.60  30.0  3

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
 GGG  plan-1  CA1  0.020
 GGG  plan-1  C1   0.020
 GGG  plan-1  O1   0.020
 GGG  plan-1  N2   0.020
 GGG  plan-1  CA2  0.020
 GGG  plan-1  HN2  0.020
 GGG  plan-2  CA2  0.020
 GGG  plan-2  C2   0.020
 GGG  plan-2  O2   0.020
 GGG  plan-2  N3   0.020
 GGG  plan-2  CA3  0.020
 GGG  plan-2  HN3  0.020
 GGG  plan-3  CA3  0.020
 GGG  plan-3  C3   0.020
 GGG  plan-3  O3   0.020
 GGG  plan-3  O    0.020

