# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 16:09:48 2020
#   Inital geometry file: a 65 line input string
#   Ligand name: N~2~-acetyl-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H](CCCN)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
 AOR  AOR  'N~2~-acetyl-L-ornithine  '  ligand  26  12  .  2021-08-06  2021-08-06  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_AOR
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
 AOR  CA    C  CH1   0  -0.175   0.2905  -0.4290   0.2088
 AOR  C     C  C     0   0.544   1.2738  -1.5229  -0.1807
 AOR  O     O  O     0  -0.433   2.0363  -1.4614  -1.1089
 AOR  OXT   O  OH1   0  -0.592   1.1579  -2.5773   0.6152
 AOR  CB    C  CH2   0  -0.472  -1.1173  -0.7947  -0.2743
 AOR  CG    C  CH2   0  -0.427  -2.1776   0.1935   0.1963
 AOR  CD    C  CH2   0  -0.273  -3.5739  -0.2191  -0.2454
 AOR  NE    N  NH2   0  -0.801  -4.5642   0.7462   0.2090
 AOR  N1    N  NH1   0  -0.629   0.7003   0.8346  -0.3368
 AOR  C1    C  C     0   0.533   1.7949   1.4771   0.1094
 AOR  O1    O  O     0  -0.504   2.4689   1.0408   1.0325
 AOR  C2    C  CH3   0  -0.777   2.1215   2.7733  -0.5841
 AOR  HA    H  HCH1  0   0.284   0.2728  -0.3637   1.3005
 AOR  HXT   H  HOH1  0   0.484   1.7495  -3.2868   0.3223
 AOR  HB1   H  HCH2  0   0.245  -1.1207  -0.8649  -1.3670
 AOR  HB2   H  HCH2  0   0.259  -1.3623  -1.7904   0.1011
 AOR  HG1   H  HCH2  0   0.226  -2.1515   0.2670   1.2873
 AOR  HG2   H  HCH2  0   0.224  -1.9622   1.1949  -0.1888
 AOR  HD1   H  HCH2  0   0.192  -3.5749  -0.3679  -1.3352
 AOR  HD2   H  HCH2  0   0.217  -3.8157  -1.1898   0.1956
 AOR  HNE1  H  HNH2  0   0.338  -4.4434   1.6124  -0.3022
 AOR  HNE2  H  HNH2  0   0.347  -5.4903   0.4170  -0.0323
 AOR  HN1   H  HNH1  0   0.406   0.2276   1.1775  -1.1575
 AOR  H21   H  HCH3  0   0.267   3.1387   2.7313  -0.9725
 AOR  H22   H  HCH3  0   0.251   1.4468   3.0111  -1.4044
 AOR  H23   H  HCH3  0   0.269   2.0834   3.5873   0.1399

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
 AOR  CA   C     single  1.522  0.020  1.522
 AOR  CA   CB    single  1.533  0.020  1.533
 AOR  CA   N1    single  1.436  0.020  1.436
 AOR  CA   HA    single  0.970  0.020  1.090
 AOR  C    O     double  1.203  0.020  1.203
 AOR  C    OXT   single  1.326  0.020  1.326
 AOR  OXT  HXT   single  0.850  0.020  0.980
 AOR  CB   CG    single  1.524  0.020  1.524
 AOR  CB   HB1   single  0.970  0.020  1.090
 AOR  CB   HB2   single  0.970  0.020  1.090
 AOR  CG   CD    single  1.522  0.020  1.522
 AOR  CG   HG1   single  0.970  0.020  1.090
 AOR  CG   HG2   single  0.970  0.020  1.090
 AOR  CD   NE    single  1.456  0.020  1.456
 AOR  CD   HD1   single  0.970  0.020  1.090
 AOR  CD   HD2   single  0.970  0.020  1.090
 AOR  NE   HNE1  single  0.890  0.020  1.040
 AOR  NE   HNE2  single  0.890  0.020  1.040
 AOR  N1   C1    single  1.345  0.020  1.345
 AOR  N1   HN1   single  0.860  0.020  1.020
 AOR  C1   O1    double  1.223  0.020  1.223
 AOR  C1   C2    single  1.506  0.020  1.506
 AOR  C2   H21   single  0.970  0.020  1.090
 AOR  C2   H22   single  0.970  0.020  1.090
 AOR  C2   H23   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
 AOR  HA    CA   N1    109.34  3.000
 AOR  HA    CA   CB    108.30  3.000
 AOR  N1    CA   CB    110.63  3.000
 AOR  HA    CA   C     107.99  3.000
 AOR  N1    CA   C     110.54  3.000
 AOR  CB    CA   C     109.96  3.000
 AOR  OXT   C    O     124.00  3.000
 AOR  OXT   C    CA    111.19  3.000
 AOR  O     C    CA    124.78  3.000
 AOR  HXT   OXT  C     110.33  3.000
 AOR  HB2   CB   HB1   106.49  3.000
 AOR  HB2   CB   CG    109.21  3.000
 AOR  HB1   CB   CG    110.34  3.000
 AOR  HB2   CB   CA    108.39  3.000
 AOR  HB1   CB   CA    109.43  3.000
 AOR  CG    CB   CA    112.77  3.000
 AOR  HG2   CG   HG1   106.55  3.000
 AOR  HG2   CG   CD    109.07  3.000
 AOR  HG1   CG   CD    109.25  3.000
 AOR  HG2   CG   CB    110.35  3.000
 AOR  HG1   CG   CB    109.57  3.000
 AOR  CD    CG   CB    111.90  3.000
 AOR  HD2   CD   HD1   106.22  3.000
 AOR  HD2   CD   NE    108.20  3.000
 AOR  HD1   CD   NE    113.48  3.000
 AOR  HD2   CD   CG    109.07  3.000
 AOR  HD1   CD   CG    108.98  3.000
 AOR  NE    CD   CG    110.72  3.000
 AOR  HNE2  NE   HNE1  105.48  3.000
 AOR  HNE2  NE   CD    109.41  3.000
 AOR  HNE1  NE   CD    109.18  3.000
 AOR  HN1   N1   C1    119.31  3.000
 AOR  HN1   N1   CA    118.37  3.000
 AOR  C1    N1   CA    121.76  3.000
 AOR  C2    C1   O1    122.34  3.000
 AOR  C2    C1   N1    115.77  3.000
 AOR  O1    C1   N1    121.88  3.000
 AOR  H23   C2   H22   108.40  3.000
 AOR  H23   C2   H21   107.35  3.000
 AOR  H22   C2   H21   108.57  3.000
 AOR  H23   C2   C1    109.23  3.000
 AOR  H22   C2   C1    113.62  3.000
 AOR  H21   C2   C1    109.47  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
 AOR  CONST_01  O1    C1   N1  CA     0.00   0.0  0
 AOR  CONST_02  C2    C1   N1  CA   180.00   0.0  0
 AOR  CONST_03  HN1   N1   C1  O1   180.00   0.0  0
 AOR  CONST_04  HXT   OXT  C   CA   180.00   0.0  0
 AOR  Var_01    CD    CG   CB  CA  -177.64  30.0  3
 AOR  Var_02    NE    CD   CG  CB  -179.60  30.0  3
 AOR  Var_03    HNE1  NE   CD  CG    69.39  30.0  3
 AOR  Var_04    H21   C2   C1  N1  -124.26  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
 AOR  chir_01  CA  C  CB  N1  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
 AOR  plan-1  CA   0.020
 AOR  plan-1  N1   0.020
 AOR  plan-1  C1   0.020
 AOR  plan-1  O1   0.020
 AOR  plan-1  C2   0.020
 AOR  plan-1  HN1  0.020
 AOR  plan-2  CA   0.020
 AOR  plan-2  C    0.020
 AOR  plan-2  O    0.020
 AOR  plan-2  OXT  0.020
 AOR  plan-2  HXT  0.020

