# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 15 04:04:29 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  25  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  -0.195   0.2964  -0.4612   0.2151
 AOR  C     C  C      0   0.413   1.2893  -1.6021  -0.1371
 AOR  O     O  O      0  -0.595   2.2250  -1.3402  -0.9104
 AOR  OXT   O  OC    -1  -0.619   1.0389  -2.6993   0.4023
 AOR  CB    C  CH2    0  -0.454  -1.1174  -0.7951  -0.2588
 AOR  CG    C  CH2    0  -0.420  -2.1691   0.2102   0.1923
 AOR  CD    C  CH2    0  -0.271  -3.5720  -0.1802  -0.2474
 AOR  NE    N  NH2    0  -0.801  -4.5513   0.7973   0.2085
 AOR  N1    N  NH1    0  -0.607   0.7062   0.8177  -0.3146
 AOR  C1    C  C      0   0.521   1.6888   1.5500   0.2269
 AOR  O1    O  O      0  -0.522   2.1959   1.2940   1.3138
 AOR  C2    C  CH3    0  -0.781   2.1315   2.7446  -0.5833
 AOR  HA    H  HCH1   0   0.233   0.2728  -0.3732   1.3050
 AOR  HB1   H  HCH2   0   0.216  -1.1283  -0.8789  -1.3527
 AOR  HB2   H  HCH2   0   0.233  -1.3707  -1.7849   0.1249
 AOR  HG1   H  HCH2   0   0.212  -2.1466   0.2990   1.2831
 AOR  HG2   H  HCH2   0   0.214  -1.9328   1.2032  -0.2030
 AOR  HD1   H  HCH2   0   0.186  -3.5757  -0.3265  -1.3379
 AOR  HD2   H  HCH2   0   0.210  -3.8277  -1.1491   0.1906
 AOR  HNE1  H  HNH2   0   0.336  -4.3827   1.6782  -0.2625
 AOR  HNE2  H  HNH2   0   0.344  -5.4767   0.5086  -0.0824
 AOR  HN1   H  HNH1   0   0.385   0.4371   1.0289  -1.2623
 AOR  H21   H  HCH3   0   0.262   3.1456   2.5735  -0.9475
 AOR  H22   H  HCH3   0   0.244   1.4949   2.9524  -1.4418
 AOR  H23   H  HCH3   0   0.258   2.1603   3.6300   0.0508

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  1.553  0.020  1.553
 AOR  CA  CB    single  1.528  0.020  1.528
 AOR  CA  N1    single  1.444  0.020  1.444
 AOR  CA  HA    single  0.970  0.020  1.090
 AOR  C   O     deloc   1.242  0.020  1.242
 AOR  C   OXT   deloc   1.248  0.020  1.248
 AOR  CB  CG    single  1.523  0.020  1.523
 AOR  CB  HB1   single  0.970  0.020  1.090
 AOR  CB  HB2   single  0.970  0.020  1.090
 AOR  CG  CD    single  1.521  0.020  1.521
 AOR  CG  HG1   single  0.970  0.020  1.090
 AOR  CG  HG2   single  0.970  0.020  1.090
 AOR  CD  NE    single  1.457  0.020  1.457
 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  1.340  0.020  1.340
 AOR  N1  HN1   single  0.860  0.020  1.020
 AOR  C1  O1    double  1.226  0.020  1.226
 AOR  C1  C2    single  1.510  0.020  1.510
 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    107.49  3.000
 AOR  HA    CA  CB    107.86  3.000
 AOR  N1    CA  CB    110.03  3.000
 AOR  HA    CA  C     107.39  3.000
 AOR  N1    CA  C     112.72  3.000
 AOR  CB    CA  C     111.14  3.000
 AOR  OXT   C   O     127.29  3.000
 AOR  OXT   C   CA    114.81  3.000
 AOR  O     C   CA    117.90  3.000
 AOR  HB2   CB  HB1   106.20  3.000
 AOR  HB2   CB  CG    109.52  3.000
 AOR  HB1   CB  CG    109.81  3.000
 AOR  HB2   CB  CA    107.69  3.000
 AOR  HB1   CB  CA    109.58  3.000
 AOR  CG    CB  CA    113.75  3.000
 AOR  HG2   CG  HG1   106.37  3.000
 AOR  HG2   CG  CD    109.12  3.000
 AOR  HG1   CG  CD    109.14  3.000
 AOR  HG2   CG  CB    110.04  3.000
 AOR  HG1   CG  CB    109.54  3.000
 AOR  CD    CG  CB    112.45  3.000
 AOR  HD2   CD  HD1   106.16  3.000
 AOR  HD2   CD  NE    108.17  3.000
 AOR  HD1   CD  NE    113.40  3.000
 AOR  HD2   CD  CG    109.10  3.000
 AOR  HD1   CD  CG    108.89  3.000
 AOR  NE    CD  CG    110.94  3.000
 AOR  HNE2  NE  HNE1  105.46  3.000
 AOR  HNE2  NE  CD    109.47  3.000
 AOR  HNE1  NE  CD    109.03  3.000
 AOR  HN1   N1  C1    117.48  3.000
 AOR  HN1   N1  CA    117.06  3.000
 AOR  C1    N1  CA    122.97  3.000
 AOR  C2    C1  O1    121.29  3.000
 AOR  C2    C1  N1    115.51  3.000
 AOR  O1    C1  N1    123.19  3.000
 AOR  H23   C2  H22   108.62  3.000
 AOR  H23   C2  H21   107.29  3.000
 AOR  H22   C2  H21   108.07  3.000
 AOR  H23   C2  C1    109.79  3.000
 AOR  H22   C2  C1    113.74  3.000
 AOR  H21   C2  C1    109.12  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  Var_01    CD    CG  CB  CA  -177.68  30.0  3
 AOR  Var_02    NE    CD  CG  CB   179.61  30.0  3
 AOR  Var_03    HNE1  NE  CD  CG    66.03  30.0  3
 AOR  Var_04    H21   C2  C1  N1  -112.03  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

