# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 11:54:10 2022
#   Inital geometry file: a 47 line input string
#   Ligand name: 2-(2-azanylethanoylamino)ethanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: 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
 GG0  GG0  '2-(2-azanylethanoylamino)ethanoic acid'  ligand  16  9  .  2022-03-18  2022-03-18
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_GG0
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
 GG0  C02  C  CH2    0  -0.403  231.8714  221.3656  262.8641
 GG0  C03  C  C      0   0.526  231.4955  219.9340  263.2066
 GG0  C06  C  CH2    0  -0.408  229.6036  218.4104  263.5557
 GG0  C07  C  C      0   0.395  228.0609  218.4804  263.5009
 GG0  N01  N  NH2    0  -0.793  233.2033  221.4226  262.2949
 GG0  N05  N  NH1    0  -0.627  230.1892  219.6641  263.1588
 GG0  O04  O  O      0  -0.509  232.3411  219.1130  263.5443
 GG0  O08  O  OC    -1  -0.602  227.4741  217.4305  263.8126
 GG0  O09  O  O      0  -0.595  227.5575  219.5668  263.1542
 GG0  H1   H  HCH2   0   0.231  231.7500  221.9527  263.7879
 GG0  H2   H  HCH2   0   0.241  231.1569  221.7790  262.1489
 GG0  H3   H  HCH2   0   0.234  229.9424  217.5961  262.9073
 GG0  H4   H  HCH2   0   0.234  229.9108  218.1411  264.5713
 GG0  H5   H  HNH2   0   0.349  233.4519  222.3906  262.1392
 GG0  H6   H  HNH2   0   0.341  233.8691  221.0688  262.9694
 GG0  H8   H  HNH1   0   0.384  229.5196  220.3695  262.8848

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
 GG0  N01  C02  single  1.450  0.020  1.450
 GG0  O09  C07  deloc   1.247  0.020  1.247
 GG0  C02  C03  single  1.519  0.020  1.519
 GG0  C03  N05  single  1.335  0.020  1.335
 GG0  C03  O04  double  1.226  0.020  1.226
 GG0  N05  C06  single  1.440  0.020  1.440
 GG0  C06  C07  single  1.545  0.020  1.545
 GG0  C07  O08  deloc   1.242  0.020  1.242
 GG0  C02  H1   single  0.970  0.020  1.090
 GG0  C02  H2   single  0.970  0.020  1.090
 GG0  C06  H3   single  0.970  0.020  1.090
 GG0  C06  H4   single  0.970  0.020  1.090
 GG0  N01  H5   single  0.890  0.020  1.040
 GG0  N01  H6   single  0.890  0.020  1.040
 GG0  N05  H8   single  0.860  0.020  1.020

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
 GG0  H2   C02  H1   105.98  3.000
 GG0  H2   C02  N01  109.21  3.000
 GG0  H1   C02  N01  114.19  3.000
 GG0  H2   C02  C03  110.03  3.000
 GG0  H1   C02  C03  106.62  3.000
 GG0  N01  C02  C03  110.67  3.000
 GG0  O04  C03  N05  123.33  3.000
 GG0  O04  C03  C02  121.50  3.000
 GG0  N05  C03  C02  115.13  3.000
 GG0  H4   C06  H3   106.24  3.000
 GG0  H4   C06  N05  110.85  3.000
 GG0  H3   C06  N05  111.01  3.000
 GG0  H4   C06  C07  108.92  3.000
 GG0  H3   C06  C07  108.76  3.000
 GG0  N05  C06  C07  110.91  3.000
 GG0  O09  C07  O08  127.99  3.000
 GG0  O08  C07  C06  115.10  3.000
 GG0  O09  C07  C06  116.90  3.000
 GG0  H6   N01  H5   106.00  3.000
 GG0  H6   N01  C02  109.21  3.000
 GG0  H5   N01  C02  108.90  3.000
 GG0  H8   N05  C06  114.40  3.000
 GG0  H8   N05  C03  121.13  3.000
 GG0  C06  N05  C03  124.36  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
 GG0  CONST_01  C06  N05  C03  C02   180.00   0.0  0
 GG0  CONST_02  O04  C03  N05  C06     0.00   0.0  0
 GG0  CONST_03  H8   N05  C03  C02     0.00   0.0  0
 GG0  Var_01    C07  C06  N05  C03   174.62  30.0  3
 GG0  Var_02    N05  C03  C02  N01  -151.33  30.0  3
 GG0  Var_03    O09  C07  C06  N05    -0.90  30.0  3
 GG0  Var_04    H5   N01  C02  C03  -175.97  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
 GG0  plan-1  C02  0.020
 GG0  plan-1  C03  0.020
 GG0  plan-1  C06  0.020
 GG0  plan-1  N05  0.020
 GG0  plan-1  O04  0.020
 GG0  plan-1  H8   0.020
 GG0  plan-2  C06  0.020
 GG0  plan-2  C07  0.020
 GG0  plan-2  O08  0.020
 GG0  plan-2  O09  0.020

