# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Mar 10 20:15:01 2022
#   Inital geometry file: a 61 line input string
#   Ligand name: N~5~-formyl-N~5~-hydroxy-D-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
 FH7  FH7  N~5~-formyl-N~5~-hydroxy-D-ornithine  peptide  23  12  .  2019-03-22  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_FH7
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
 FH7  N     N  NH2    0  -0.818  -66.4604  -41.9738  26.3314
 FH7  CA    C  CH1    0  -0.222  -65.2535  -41.7248  27.1074
 FH7  CB    C  CH2    0  -0.395  -64.0737  -41.4286  26.1856
 FH7  CG    C  CH2    0  -0.442  -64.3047  -40.2185  25.2905
 FH7  CD    C  CH2    0  -0.266  -63.0722  -39.9017  24.4542
 FH7  NE    N  NT     0  -0.155  -63.2453  -38.7628  23.5794
 FH7  OZ    O  OH1    0  -0.551  -64.0529  -38.9522  22.4941
 FH7  CZ    C  C1     0   0.241  -62.7060  -37.5498  23.7721
 FH7  OH    O  O      0  -0.470  -62.8964  -36.5665  23.0835
 FH7  C     C  C      0   0.417  -64.9660  -42.9093  28.0709
 FH7  O     O  O      0  -0.603  -63.8111  -42.9875  28.5323
 FH7  OX0   O  OC    -1  -0.602  -65.9276  -43.6579  28.3405
 FH7  HN1   H  HNH2   0   0.333  -67.0850  -42.5222  26.9087
 FH7  HN2   H  HNH2   0   0.330  -66.9343  -41.1039  26.1295
 FH7  HA    H  HCH1   0   0.193  -65.3706  -40.8442  27.7657
 FH7  HB1C  H  HCH2   0   0.209  -63.1823  -41.2622  26.7942
 FH7  HB2C  H  HCH2   0   0.202  -63.8717  -42.3074  25.5629
 FH7  HG1C  H  HCH2   0   0.223  -65.1581  -40.3989  24.6308
 FH7  HG2C  H  HCH2   0   0.219  -64.5520  -39.3447  25.9026
 FH7  HD1C  H  HCH2   0   0.247  -62.2260  -39.6795  25.1071
 FH7  HD2C  H  HCH2   0   0.248  -62.7835  -40.7646  23.8488
 FH7  HZ    H  H      0   0.186  -62.0498  -37.5523  24.6553
 FH7  H11   H  HOH1   0   0.475  -64.9458  -38.6853  22.7565

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
 FH7  N   CA    single  1.458  0.019  1.458
 FH7  CA  CB    single  1.530  0.020  1.530
 FH7  CA  C     single  1.525  0.021  1.525
 FH7  CB  CG    single  1.523  0.020  1.523
 FH7  CG  CD    single  1.523  0.020  1.523
 FH7  CD  NE    single  1.447  0.020  1.447
 FH7  NE  OZ    single  1.366  0.020  1.366
 FH7  NE  CZ    single  1.341  0.020  1.341
 FH7  CZ  OH    double  1.215  0.020  1.215
 FH7  C   O     deloc   1.231  0.020  1.231
 FH7  C   OX0   deloc   1.248  0.020  1.248
 FH7  N   HN1   single  0.890  0.020  1.040
 FH7  N   HN2   single  0.890  0.020  1.040
 FH7  CA  HA    single  0.970  0.020  0.970
 FH7  CB  HB1C  single  0.970  0.020  1.090
 FH7  CB  HB2C  single  0.970  0.020  1.090
 FH7  CG  HG1C  single  0.970  0.020  1.090
 FH7  CG  HG2C  single  0.970  0.020  1.090
 FH7  CD  HD1C  single  0.970  0.020  1.090
 FH7  CD  HD2C  single  0.970  0.020  1.090
 FH7  CZ  HZ    single  0.930  0.020  1.080
 FH7  OZ  H11   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
 FH7  HN2   N   HN1   106.91  3.000
 FH7  HN2   N   CA    110.35  3.000
 FH7  HN1   N   CA    107.47  3.000
 FH7  HA    CA  C     109.00  3.000
 FH7  HA    CA  CB    109.00  3.000
 FH7  C     CA  CB    110.10  1.900
 FH7  HA    CA  N     110.00  3.000
 FH7  C     CA  N     111.00  2.800
 FH7  CB    CA  N     110.50  1.700
 FH7  HB2C  CB  HB1C  106.77  3.000
 FH7  HB2C  CB  CG    109.34  3.000
 FH7  HB1C  CB  CG    109.29  3.000
 FH7  HB2C  CB  CA    109.27  3.000
 FH7  HB1C  CB  CA    108.90  3.000
 FH7  CG    CB  CA    113.08  3.000
 FH7  HG2C  CG  HG1C  107.01  3.000
 FH7  HG2C  CG  CD    108.89  3.000
 FH7  HG1C  CG  CD    109.55  3.000
 FH7  HG2C  CG  CB    109.86  3.000
 FH7  HG1C  CG  CB    109.99  3.000
 FH7  CD    CG  CB    111.43  3.000
 FH7  HD2C  CD  HD1C  106.69  3.000
 FH7  HD2C  CD  NE    108.56  3.000
 FH7  HD1C  CD  NE    107.11  3.000
 FH7  HD2C  CD  CG    110.72  3.000
 FH7  HD1C  CD  CG    109.96  3.000
 FH7  NE    CD  CG    113.52  3.000
 FH7  CZ    NE  OZ    118.51  3.000
 FH7  CZ    NE  CD    125.24  3.000
 FH7  OZ    NE  CD    116.24  3.000
 FH7  H11   OZ  NE    106.95  3.000
 FH7  HZ    CZ  OH    123.37  3.000
 FH7  HZ    CZ  NE    110.68  3.000
 FH7  OH    CZ  NE    125.96  3.000
 FH7  OX0   C   O     126.62  3.000
 FH7  OX0   C   CA    116.65  3.000
 FH7  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
 FH7  CONST_01  OH  CZ  NE  CD  180.00   0.0  0
 FH7  CONST_02  OH  CZ  NE  OZ    0.00   0.0  0
 FH7  Var_01    CD  CG  CB  CA  176.24  30.0  3
 FH7  Var_02    NE  CD  CG  CB  179.63  30.0  3
 FH7  Var_03    OZ  NE  CD  CG  -72.49  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
 FH7  chir_01  CA  N  CB  C  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
 FH7  plan-1  CD   0.020
 FH7  plan-1  NE   0.020
 FH7  plan-1  OZ   0.020
 FH7  plan-1  CZ   0.020
 FH7  plan-1  OH   0.020
 FH7  plan-1  HZ   0.020
 FH7  plan-2  CA   0.020
 FH7  plan-2  C    0.020
 FH7  plan-2  O    0.020
 FH7  plan-2  OX0  0.020

