# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Sat Jul 30 06:38:07 2022
#   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-ACETYL-N-HYDROXY-L-ORNITHINE"  L-peptide  26  13  .  2022-09-22  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_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   0.406  -0.2486   0.0222  -3.6451
 AHO  C2    C  CH1    0  -0.199   0.0505  -0.6410  -2.2831
 AHO  C3    C  CH2    0  -0.436  -0.3226   0.3575  -1.1743
 AHO  C4    C  CH2    0  -0.436  -0.2293  -0.2226   0.2319
 AHO  C5    C  CH2    0  -0.282  -0.5689   0.8220   1.2883
 AHO  C6    C  C      0   0.506   0.6116   0.2010   3.3711
 AHO  C7    C  CH3    0  -0.753   0.5124  -0.5563   4.6701
 AHO  N1    N  NH2    0  -0.792   1.4293  -1.1026  -2.2418
 AHO  N2    N  NT     0  -0.202  -0.5293   0.3145   2.6454
 AHO  O1    O  O      0  -0.608   0.7073   0.5730  -4.2270
 AHO  O2    O  OH1    0  -0.534  -1.5859  -0.4898   2.9956
 AHO  O3    O  O      0  -0.489   1.6483   0.7186   2.9862
 AHO  OXT   O  OC    -1  -0.619  -1.4356  -0.0052  -4.0263
 AHO  HC21  H  HCH1   0   0.200  -0.6089  -1.5108  -2.1804
 AHO  HC31  H  HCH2   0   0.219  -1.3446   0.7094  -1.3458
 AHO  HC32  H  HCH2   0   0.213   0.3322   1.2335  -1.2556
 AHO  HC41  H  HCH2   0   0.215   0.7800  -0.5953   0.4302
 AHO  HC42  H  HCH2   0   0.228  -0.9090  -1.0750   0.3208
 AHO  HC51  H  HCH2   0   0.246  -1.5681   1.2296   1.1184
 AHO  HC52  H  HCH2   0   0.260   0.1255   1.6594   1.2302
 AHO  HC71  H  HCH3   0   0.264   1.4742  -0.5186   5.1745
 AHO  HC72  H  HCH3   0   0.246  -0.2433  -0.1309   5.3308
 AHO  HC73  H  HCH3   0   0.258   0.2454  -1.6000   4.5053
 AHO  HN11  H  HNH2   0   0.321   2.0183  -0.3456  -2.5665
 AHO  HN12  H  HNH2   0   0.319   1.7105  -1.3043  -1.2907
 AHO  HO21  H  HOH1   0   0.450  -2.2357   0.0904   3.4095

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  1.544  0.020  1.544
 AHO  C1  O1    deloc   1.247  0.020  1.247
 AHO  C1  OXT   deloc   1.247  0.020  1.247
 AHO  C2  C3    single  1.538  0.020  1.538
 AHO  C2  N1    single  1.455  0.020  1.455
 AHO  C2  HC21  single  0.970  0.020  1.090
 AHO  C3  C4    single  1.524  0.020  1.524
 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  1.449  0.020  1.449
 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  1.357  0.020  1.357
 AHO  C6  O3    double  1.221  0.020  1.221
 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  1.373  0.020  1.373
 AHO  O2  HO21  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    126.63  3.000
 AHO  OXT   C1  C2    116.40  3.000
 AHO  O1    C1  C2    116.92  3.000
 AHO  HC21  C2  N1    108.40  3.000
 AHO  HC21  C2  C3    107.56  3.000
 AHO  N1    C2  C3    114.55  3.000
 AHO  HC21  C2  C1    107.87  3.000
 AHO  N1    C2  C1    110.18  3.000
 AHO  C3    C2  C1    108.06  3.000
 AHO  HC32  C3  HC31  106.80  3.000
 AHO  HC32  C3  C4    109.63  3.000
 AHO  HC31  C3  C4    108.91  3.000
 AHO  HC32  C3  C2    108.68  3.000
 AHO  HC31  C3  C2    108.80  3.000
 AHO  C4    C3  C2    113.78  3.000
 AHO  HC42  C4  HC41  107.04  3.000
 AHO  HC42  C4  C5    109.84  3.000
 AHO  HC41  C4  C5    108.27  3.000
 AHO  HC42  C4  C3    109.48  3.000
 AHO  HC41  C4  C3    110.70  3.000
 AHO  C5    C4  C3    111.41  3.000
 AHO  HC52  C5  HC51  106.73  3.000
 AHO  HC52  C5  N2    107.55  3.000
 AHO  HC51  C5  N2    107.54  3.000
 AHO  HC52  C5  C4    110.36  3.000
 AHO  HC51  C5  C4    110.60  3.000
 AHO  N2    C5  C4    113.76  3.000
 AHO  O3    C6  N2    120.65  3.000
 AHO  O3    C6  C7    122.73  3.000
 AHO  N2    C6  C7    116.60  3.000
 AHO  HC73  C7  HC72  107.20  3.000
 AHO  HC73  C7  HC71  108.68  3.000
 AHO  HC72  C7  HC71  108.58  3.000
 AHO  HC73  C7  C6    111.53  3.000
 AHO  HC72  C7  C6    111.83  3.000
 AHO  HC71  C7  C6    108.93  3.000
 AHO  HN12  N1  HN11  106.78  3.000
 AHO  HN12  N1  C2    110.68  3.000
 AHO  HN11  N1  C2    107.76  3.000
 AHO  O2    N2  C6    117.49  3.000
 AHO  O2    N2  C5    115.01  3.000
 AHO  C6    N2  C5    123.58  3.000
 AHO  HO21  O2  N2    106.00  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  Var_01    C5    C4  C3  C2   178.29  30.0  3
 AHO  Var_02    N2    C5  C4  C3   178.51  30.0  3
 AHO  Var_03    C6    N2  C5  C4    82.71  30.0  3
 AHO  Var_04    O2    N2  C5  C4   -74.37  30.0  3
 AHO  Var_05    HC41  C4  C3  C2    57.75  30.0  3
 AHO  Var_06    HC42  C4  C3  C2   -60.02  30.0  3
 AHO  Var_07    HC51  C5  C4  C3    57.36  30.0  3
 AHO  Var_08    HC52  C5  C4  C3   -60.51  30.0  3
 AHO  Var_09    HC31  C3  C4  C5   -60.16  30.0  1
 AHO  Var_10    HC32  C3  C4  C5    56.37  30.0  1
 AHO  Var_11    HC51  C5  N2  C6  -154.45  30.0  1
 AHO  Var_12    HC52  C5  N2  C6   -39.83  30.0  1
 AHO  Var_13    HC41  C4  C5  N2   -59.54  30.0  1
 AHO  Var_14    HC42  C4  C5  N2    57.02  30.0  1
 AHO  Var_15    HC71  C7  C6  N2  -176.54  30.0  3
 AHO  Var_16    HC72  C7  C6  N2   -56.53  30.0  3
 AHO  Var_17    HC73  C7  C6  N2    63.50  30.0  3
 AHO  Var_18    HC51  C5  N2  O2    48.47  30.0  1
 AHO  Var_19    HC52  C5  N2  O2   163.09  30.0  1
 AHO  Var_20    HC71  C7  C6  O3     1.92  30.0  3
 AHO  Var_21    HC72  C7  C6  O3   121.93  30.0  3
 AHO  Var_22    HC73  C7  C6  O3  -118.04  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

