# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Mar 11 11:37:58 2022
#   Inital geometry file: a 62 line input string
#   Ligand name: O-carbamimidamido-L-homoserine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCONC(N)=N)C(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
 GGB  GGB  O-carbamimidamido-L-homoserine  ligand  23  12  .  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_GGB
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
 GGB  N     N  NH2    0  -0.797   1.5203  -1.0373   2.0909
 GGB  CA    C  CH1    0  -0.215   0.6554   0.1312   2.1203
 GGB  CB    C  CH2    0  -0.489  -0.2891   0.2707   0.9123
 GGB  CG    C  CH2    0  -0.112   0.4620   0.4798  -0.3869
 GGB  C     C  C      0   0.409  -0.2036   0.1390   3.4055
 GGB  OD    O  O2     0  -0.400  -0.4945   0.6260  -1.4263
 GGB  NE    N  NH1    0  -0.386   0.1288   0.9079  -2.6205
 GGB  CZ    C  C      0   0.528   0.1236  -0.1368  -3.5406
 GGB  NH1   N  N      0  -0.679  -0.0996  -1.3346  -3.1670
 GGB  NH2   N  NH2    0  -0.836   0.5048   0.2830  -4.7915
 GGB  OA1   O  O      0  -0.606  -0.4303  -0.9610   3.9454
 GGB  OA2   O  OC    -1  -0.620  -0.6345   1.2509   3.7709
 GGB  HN1A  H  HNH2   0   0.332   1.9564  -1.1388   1.1835
 GGB  HN2   H  HNH2   0   0.328   0.9522  -1.8625   2.2355
 GGB  HCA   H  HCH1   0   0.206   1.2937   1.0228   2.1422
 GGB  HCB1  H  HCH2   0   0.223  -0.9195  -0.6225   0.8423
 GGB  HCB2  H  HCH2   0   0.226  -0.9526   1.1241   1.0764
 GGB  HCG1  H  HCH2   0   0.203   1.0883   1.3776  -0.3182
 GGB  HCG2  H  HCH2   0   0.194   1.1190  -0.3693  -0.6061
 GGB  HNE   H  HNH1   0   0.389  -0.2310   1.7857  -2.9742
 GGB  HN1   H  H      0   0.319   0.0139  -1.9731  -3.9462
 GGB  HN21  H  HNH2   0   0.393   0.2613  -0.3333  -5.5496
 GGB  HN22  H  HNH2   0   0.387   0.3725   1.2546  -5.0268

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
 GGB  N    CA    single  1.454  0.020  1.454
 GGB  N    HN1A  single  0.890  0.020  1.040
 GGB  N    HN2   single  0.890  0.020  1.040
 GGB  CA   CB    single  1.540  0.020  1.540
 GGB  CA   C     single  1.546  0.020  1.546
 GGB  CA   HCA   single  0.970  0.020  1.090
 GGB  CB   CG    single  1.515  0.020  1.515
 GGB  CB   HCB1  single  0.970  0.020  1.090
 GGB  CB   HCB2  single  0.970  0.020  1.090
 GGB  CG   OD    single  1.420  0.020  1.420
 GGB  CG   HCG1  single  0.970  0.020  1.090
 GGB  CG   HCG2  single  0.970  0.020  1.090
 GGB  C    OA1   deloc   1.246  0.020  1.246
 GGB  C    OA2   deloc   1.247  0.020  1.247
 GGB  OD   NE    single  1.376  0.020  1.376
 GGB  NE   CZ    single  1.392  0.020  1.392
 GGB  NE   HNE   single  0.890  0.020  1.040
 GGB  CZ   NH1   double  1.274  0.020  1.274
 GGB  CZ   NH2   single  1.373  0.020  1.373
 GGB  NH1  HN1   single  0.890  0.020  1.040
 GGB  NH2  HN21  single  0.890  0.020  1.040
 GGB  NH2  HN22  single  0.890  0.020  1.040

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
 GGB  HN2   N    HN1A  106.75  3.000
 GGB  HN2   N    CA    108.57  3.000
 GGB  HN1A  N    CA    110.80  3.000
 GGB  HCA   CA   C     107.62  3.000
 GGB  HCA   CA   CB    107.40  3.000
 GGB  C     CA   CB    108.12  3.000
 GGB  HCA   CA   N     107.91  3.000
 GGB  C     CA   N     110.57  3.000
 GGB  CB    CA   N     114.95  3.000
 GGB  HCB2  CB   HCB1  107.27  3.000
 GGB  HCB2  CB   CG    108.77  3.000
 GGB  HCB1  CB   CG    110.06  3.000
 GGB  HCB2  CB   CA    108.98  3.000
 GGB  HCB1  CB   CA    109.22  3.000
 GGB  CG    CB   CA    112.40  3.000
 GGB  HCG2  CG   HCG1  107.72  3.000
 GGB  HCG2  CG   OD    109.71  3.000
 GGB  HCG1  CG   OD    110.26  3.000
 GGB  HCG2  CG   CB    111.21  3.000
 GGB  HCG1  CG   CB    110.02  3.000
 GGB  OD    CG   CB    107.93  3.000
 GGB  OA2   C    OA1   126.67  3.000
 GGB  OA2   C    CA    116.10  3.000
 GGB  OA1   C    CA    117.18  3.000
 GGB  NE    OD   CG    110.55  3.000
 GGB  HNE   NE   CZ    114.74  3.000
 GGB  HNE   NE   OD    108.65  3.000
 GGB  CZ    NE   OD    114.71  3.000
 GGB  NH2   CZ   NH1   127.07  3.000
 GGB  NH2   CZ   NE    111.81  3.000
 GGB  NH1   CZ   NE    120.82  3.000
 GGB  HN1   NH1  CZ    110.31  3.000
 GGB  HN22  NH2  HN21  112.48  3.000
 GGB  HN22  NH2  CZ    118.07  3.000
 GGB  HN21  NH2  CZ    115.56  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
 GGB  CONST_02  NH2  CZ   NE  OD   180.00   0.0  0
 GGB  CONST_03  HN1  NH1  CZ  NE   180.00   0.0  0
 GGB  Var_01    OD   CG   CB  CA  -178.70  30.0  3
 GGB  Var_02    CZ   NE   OD  CG   107.95  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
 GGB  chir_01  CA  N  CB  C  negativ

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
 GGB  plan-1  OD    0.020
 GGB  plan-1  NE    0.020
 GGB  plan-1  CZ    0.020
 GGB  plan-1  NH1   0.020
 GGB  plan-1  NH2   0.020
 GGB  plan-1  HNE   0.020
 GGB  plan-1  HN1   0.020
 GGB  plan-1  HN21  0.020
 GGB  plan-1  HN22  0.020
 GGB  plan-2  CA    0.020
 GGB  plan-2  C     0.020
 GGB  plan-2  OA1   0.020
 GGB  plan-2  OA2   0.020

