# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 29 12:24:25 2020
#   Inital geometry file: a 67 line input string
#   Ligand name: N~5~-acetyl-N~5~-hydroxy-L-ornithine
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: CC(=O)N(O)CCC[C@H](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
 AHO  AHO  N~5~-acetyl-N~5~-hydroxy-L-ornithine  L-peptide  27  13  .  2022-09-22  2022-11-17
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND (side chain)
;

data_comp_AHO
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
 AHO  C1    C  C     0   0.547  -0.1967   0.0906  -3.6977
 AHO  C2    C  CH1   0  -0.216  -0.0251  -0.6203  -2.3709
 AHO  C3    C  CH2   0  -0.444  -0.2532   0.3900  -1.2292
 AHO  C4    C  CH2   0  -0.450  -0.1597  -0.2614   0.1443
 AHO  C5    C  CH2   0  -0.269  -0.4396   0.7500   1.2497
 AHO  C6    C  C     0   0.498   0.5617   0.4240   3.5038
 AHO  C7    C  CH3   0  -0.764   0.3713  -0.2345   4.8462
 AHO  N1    N  NH2   0  -0.785   1.2534  -1.2977  -2.3582
 AHO  N2    N  NT    0  -0.194  -0.3871   0.1725   2.5732
 AHO  O1    O  O     0  -0.439   0.7043   0.3761  -4.4447
 AHO  O2    O  OH1   0  -0.549  -1.4712  -0.5892   2.9219
 AHO  O3    O  O     0  -0.498   1.5190   1.1420   3.2509
 AHO  OXT   O  OH1   0  -0.595  -1.4665   0.4008  -3.9337
 AHO  HC21  H  HCH1  0   0.271  -0.8067  -1.3840  -2.3017
 AHO  HC31  H  HCH2  0   0.241  -1.2370   0.8541  -1.3389
 AHO  HC32  H  HCH2  0   0.236   0.4859   1.1947  -1.3084
 AHO  HC41  H  HCH2  0   0.232   0.8348  -0.6874   0.2992
 AHO  HC42  H  HCH2  0   0.231  -0.8772  -1.0865   0.1982
 AHO  HC51  H  HCH2  0   0.249  -1.4255   1.2020   1.1116
 AHO  HC52  H  HCH2  0   0.254   0.2899   1.5572   1.2128
 AHO  HC71  H  HCH3  0   0.255   1.1886   0.0601   5.4992
 AHO  HC72  H  HCH3  0   0.266  -0.5703   0.0591   5.3094
 AHO  HC73  H  HCH3  0   0.262   0.3693  -1.3219   4.7646
 AHO  HN11  H  HNH2  0   0.345   2.0090  -0.6251  -2.3018
 AHO  HN12  H  HNH2  0   0.359   1.3200  -1.8702  -1.5270
 AHO  HO21  H  HOH1  0   0.476  -1.2678  -1.4988   2.6647
 AHO  HXT   H  HOH1  0   0.481  -1.5385   0.8979  -4.7624

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
 AHO  C1   C2    single  1.515  0.020  1.515
 AHO  C1   O1    double  1.205  0.020  1.205
 AHO  C1   OXT   single  1.328  0.020  1.328
 AHO  C2   C3    single  1.541  0.020  1.541
 AHO  C2   N1    single  1.447  0.020  1.447
 AHO  C2   HC21  single  0.970  0.020  1.090
 AHO  C3   C4    single  1.523  0.020  1.523
 AHO  C3   HC31  single  0.970  0.020  1.090
 AHO  C3   HC32  single  0.970  0.020  1.090
 AHO  C4   C5    single  1.524  0.020  1.524
 AHO  C4   HC41  single  0.970  0.020  1.090
 AHO  C4   HC42  single  0.970  0.020  1.090
 AHO  C5   N2    single  1.445  0.020  1.445
 AHO  C5   HC51  single  0.970  0.020  1.090
 AHO  C5   HC52  single  0.970  0.020  1.090
 AHO  C6   C7    single  1.507  0.020  1.507
 AHO  C6   N2    single  1.353  0.020  1.353
 AHO  C6   O3    double  1.223  0.020  1.223
 AHO  C7   HC71  single  0.970  0.020  1.090
 AHO  C7   HC72  single  0.970  0.020  1.090
 AHO  C7   HC73  single  0.970  0.020  1.090
 AHO  N1   HN11  single  0.890  0.020  1.040
 AHO  N1   HN12  single  0.890  0.020  1.040
 AHO  N2   O2    single  1.370  0.020  1.370
 AHO  O2   HO21  single  0.850  0.020  0.980
 AHO  OXT  HXT   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
 AHO  OXT   C1   O1    123.33  3.000
 AHO  OXT   C1   C2    111.93  3.000
 AHO  O1    C1   C2    124.72  3.000
 AHO  HC21  C2   N1    107.68  3.000
 AHO  HC21  C2   C3    107.74  3.000
 AHO  N1    C2   C3    115.54  3.000
 AHO  HC21  C2   C1    107.56  3.000
 AHO  N1    C2   C1    109.11  3.000
 AHO  C3    C2   C1    108.92  3.000
 AHO  HC32  C3   HC31  106.74  3.000
 AHO  HC32  C3   C4    109.75  3.000
 AHO  HC31  C3   C4    109.10  3.000
 AHO  HC32  C3   C2    109.15  3.000
 AHO  HC31  C3   C2    109.70  3.000
 AHO  C4    C3   C2    112.24  3.000
 AHO  HC42  C4   HC41  107.19  3.000
 AHO  HC42  C4   C5    110.13  3.000
 AHO  HC41  C4   C5    108.84  3.000
 AHO  HC42  C4   C3    109.06  3.000
 AHO  HC41  C4   C3    110.51  3.000
 AHO  C5    C4   C3    111.04  3.000
 AHO  HC52  C5   HC51  107.06  3.000
 AHO  HC52  C5   N2    107.64  3.000
 AHO  HC51  C5   N2    108.28  3.000
 AHO  HC52  C5   C4    110.15  3.000
 AHO  HC51  C5   C4    110.38  3.000
 AHO  N2    C5   C4    113.11  3.000
 AHO  O3    C6   N2    121.06  3.000
 AHO  O3    C6   C7    122.65  3.000
 AHO  N2    C6   C7    116.29  3.000
 AHO  HC73  C7   HC72  107.39  3.000
 AHO  HC73  C7   HC71  108.46  3.000
 AHO  HC72  C7   HC71  108.75  3.000
 AHO  HC73  C7   C6    111.67  3.000
 AHO  HC72  C7   C6    111.71  3.000
 AHO  HC71  C7   C6    108.77  3.000
 AHO  HN12  N1   HN11  106.31  3.000
 AHO  HN12  N1   C2    109.29  3.000
 AHO  HN11  N1   C2    110.41  3.000
 AHO  O2    N2   C6    118.91  3.000
 AHO  O2    N2   C5    115.25  3.000
 AHO  C6    N2   C5    125.54  3.000
 AHO  HO21  O2   N2    106.79  3.000
 AHO  HXT   OXT  C1    110.04  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
 AHO  CONST_01  C7    C6   N2  C5   180.00   0.0  0
 AHO  CONST_02  O3    C6   N2  C5     0.00   0.0  0
 AHO  CONST_03  O2    N2   C6  C7     0.00   0.0  0
 AHO  CONST_04  O3    C6   N2  O2   180.00   0.0  0
 AHO  CONST_05  HXT   OXT  C1  C2   180.00   0.0  0
 AHO  Var_01    C5    C4   C3  C2  -177.93  30.0  3
 AHO  Var_02    N2    C5   C4  C3   178.91  30.0  3
 AHO  Var_03    C6    N2   C5  C4   110.77  30.0  3
 AHO  Var_04    HC71  C7   C6  N2  -179.16  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
 AHO  chir_01  C2  C1  C3  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
 AHO  plan-1  C5   0.020
 AHO  plan-1  C6   0.020
 AHO  plan-1  C7   0.020
 AHO  plan-1  N2   0.020
 AHO  plan-1  O2   0.020
 AHO  plan-1  O3   0.020
 AHO  plan-2  C1   0.020
 AHO  plan-2  C2   0.020
 AHO  plan-2  O1   0.020
 AHO  plan-2  OXT  0.020
 AHO  plan-2  HXT  0.020

