# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 18:57:46 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: N~5~-formyl-N~5~-hydroxy-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: N[C@@H](CCCN(O)C=O)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
 FHO  FHO  N~5~-formyl-N~5~-hydroxy-L-ornithine  L-peptide  23  12  .  2012-08-28  2022-09-22
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_FHO
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
 FHO  N     N  NH2    0  -0.799  -67.7112  -41.1415  18.5183
 FHO  CA    C  CH1    0  -0.174  -66.2891  -41.4642  18.4929
 FHO  CB    C  CH2    0  -0.451  -65.3930  -40.2288  18.6696
 FHO  CG    C  CH2    0  -0.431  -63.9005  -40.5271  18.5544
 FHO  CD    C  CH2    0  -0.301  -63.0103  -39.3135  18.3195
 FHO  NE    N  NT     0  -0.152  -62.9857  -38.3510  19.4019
 FHO  OZ    O  OH1    0  -0.547  -64.0172  -37.4560  19.4550
 FHO  CZ    C  C1     0   0.245  -61.9644  -38.1883  20.2576
 FHO  OH    O  O      0  -0.470  -61.9055  -37.3615  21.1461
 FHO  C     C  C      0   0.402  -65.9739  -42.5007  19.5959
 FHO  O     O  O      0  -0.609  -66.4606  -42.2607  20.7215
 FHO  OXT   O  OC    -1  -0.607  -65.2431  -43.4617  19.2868
 FHO  HN1   H  HNH2   0   0.324  -67.9494  -40.8643  19.4632
 FHO  HN2   H  HNH2   0   0.328  -67.8862  -40.3317  17.9343
 FHO  HA    H  HCH1   0   0.192  -66.0575  -41.9074  17.5182
 FHO  HB1C  H  HCH2   0   0.215  -65.6736  -39.4895  17.9108
 FHO  HB2C  H  HCH2   0   0.204  -65.6265  -39.7840  19.6425
 FHO  HG1C  H  HCH2   0   0.230  -63.5440  -41.0577  19.4404
 FHO  HG2C  H  HCH2   0   0.226  -63.7371  -41.2016  17.7085
 FHO  HD1C  H  HCH2   0   0.260  -61.9816  -39.6451  18.1701
 FHO  HD2C  H  HCH2   0   0.251  -63.3068  -38.7895  17.4076
 FHO  HZ    H  H      0   0.188  -61.1677  -38.9202  20.0566
 FHO  H2    H  HOH1   0   0.476  -64.6538  -37.8000  20.0971

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
 FHO  N   CA    single  1.458  0.019  1.458
 FHO  CA  CB    single  1.530  0.020  1.530
 FHO  CA  C     single  1.525  0.021  1.525
 FHO  CB  CG    single  1.526  0.020  1.526
 FHO  CG  CD    single  1.523  0.020  1.523
 FHO  CD  NE    single  1.449  0.020  1.449
 FHO  NE  OZ    single  1.367  0.020  1.367
 FHO  NE  CZ    single  1.342  0.020  1.342
 FHO  CZ  OH    double  1.215  0.020  1.215
 FHO  C   O     deloc   1.231  0.020  1.231
 FHO  C   OXT   deloc   1.246  0.020  1.246
 FHO  N   HN1   single  0.890  0.020  1.040
 FHO  N   HN2   single  0.890  0.020  1.040
 FHO  CA  HA    single  0.970  0.020  0.970
 FHO  CB  HB1C  single  0.970  0.020  1.090
 FHO  CB  HB2C  single  0.970  0.020  1.090
 FHO  CG  HG1C  single  0.970  0.020  1.090
 FHO  CG  HG2C  single  0.970  0.020  1.090
 FHO  CD  HD1C  single  0.970  0.020  1.090
 FHO  CD  HD2C  single  0.970  0.020  1.090
 FHO  CZ  HZ    single  0.930  0.020  1.080
 FHO  OZ  H2    single  0.850  0.020  0.980

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
 FHO  HN2   N   HN1   106.15  3.000
 FHO  HN2   N   CA    109.58  3.000
 FHO  HN1   N   CA    107.82  3.000
 FHO  HA    CA  C     109.00  3.000
 FHO  HA    CA  CB    109.00  3.000
 FHO  C     CA  CB    110.10  1.900
 FHO  HA    CA  N     110.00  3.000
 FHO  C     CA  N     111.00  2.800
 FHO  CB    CA  N     110.50  1.700
 FHO  HB2C  CB  HB1C  106.65  3.000
 FHO  HB2C  CB  CG    110.79  3.000
 FHO  HB1C  CB  CG    109.26  3.000
 FHO  HB2C  CB  CA    107.73  3.000
 FHO  HB1C  CB  CA    108.27  3.000
 FHO  CG    CB  CA    113.86  3.000
 FHO  HG2C  CG  HG1C  106.19  3.000
 FHO  HG2C  CG  CD    106.54  3.000
 FHO  HG1C  CG  CD    108.74  3.000
 FHO  HG2C  CG  CB    108.95  3.000
 FHO  HG1C  CG  CB    110.65  3.000
 FHO  CD    CG  CB    115.30  3.000
 FHO  HD2C  CD  HD1C  106.70  3.000
 FHO  HD2C  CD  NE    108.04  3.000
 FHO  HD1C  CD  NE    106.75  3.000
 FHO  HD2C  CD  CG    110.62  3.000
 FHO  HD1C  CD  CG    109.26  3.000
 FHO  NE    CD  CG    115.09  3.000
 FHO  CZ    NE  OZ    118.04  3.000
 FHO  CZ    NE  CD    124.74  3.000
 FHO  OZ    NE  CD    116.83  3.000
 FHO  H2    OZ  NE    106.83  3.000
 FHO  HZ    CZ  OH    123.43  3.000
 FHO  HZ    CZ  NE    110.72  3.000
 FHO  OH    CZ  NE    125.84  3.000
 FHO  OXT   C   O     126.86  3.000
 FHO  OXT   C   CA    117.36  3.000
 FHO  O     C   CA    120.80  1.700

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
 FHO  CONST_01  OH  CZ  NE  CD  180.00   0.0  0
 FHO  CONST_02  OH  CZ  NE  OZ    0.00   0.0  0
 FHO  Var_01    CD  CG  CB  CA  163.04  30.0  3
 FHO  Var_02    NE  CD  CG  CB   64.63  30.0  3
 FHO  Var_03    OZ  NE  CD  CG  -81.70  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
 FHO  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
 FHO  plan-1  CD   0.020
 FHO  plan-1  NE   0.020
 FHO  plan-1  OZ   0.020
 FHO  plan-1  CZ   0.020
 FHO  plan-1  OH   0.020
 FHO  plan-1  HZ   0.020
 FHO  plan-2  CA   0.020
 FHO  plan-2  C    0.020
 FHO  plan-2  O    0.020
 FHO  plan-2  OXT  0.020

