# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 03:41:27 2020
#   Inital geometry file: a 62 line input string
#   Ligand name: (2R,4S)-2,4,7-trihydroxyheptanoic acid
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OCCC[C@H](O)C[C@@H](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
 1N5  1N5  '(2R,4S)-2,4,7-trihydroxyheptanoic acid'  ligand  26  12  .  2021-08-03  2021-08-03  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_1N5
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
 1N5  C1    C  C     0   0.505   3.2818   0.2233  -0.3264
 1N5  C2    C  CH1   0  -0.058   2.0330  -0.3029   0.3618
 1N5  C3    C  CH2   0  -0.511   0.7847   0.2608  -0.3251
 1N5  O4    O  OH1   0  -0.667  -0.5615   0.0823   1.6918
 1N5  C4    C  CH1   0   0.051  -0.5172  -0.2205   0.3117
 1N5  C5    C  CH2   0  -0.459  -1.7190   0.3406  -0.4417
 1N5  C6    C  CH2   0  -0.452  -3.0579  -0.1624   0.0817
 1N5  O2    O  OH1   0  -0.652   2.0496  -1.6991   0.4137
 1N5  O7    O  OH1   0  -0.676  -5.4256  -0.1238  -0.2136
 1N5  O1A   O  OH1   0  -0.591   3.4381   1.5264  -0.1393
 1N5  O1B   O  O     0  -0.437   4.0312  -0.4566  -0.9800
 1N5  H2    H  HCH1  0   0.273   2.0504   0.0451   1.3985
 1N5  H3    H  HCH2  0   0.248   0.8163   1.3542  -0.2989
 1N5  H3A   H  HCH2  0   0.247   0.7879  -0.0199  -1.3838
 1N5  H7    H  HCH2  0   0.187  -4.1886   1.4632  -0.7449
 1N5  H7A   H  HCH2  0   0.188  -4.0809   0.0515  -1.7916
 1N5  H4    H  HCH1  0   0.226  -0.5577  -1.3126   0.2540
 1N5  H5    H  HCH2  0   0.221  -1.6899   1.4366  -0.4053
 1N5  H5A   H  HCH2  0   0.227  -1.6150   0.0725  -1.4977
 1N5  H6    H  HCH2  0   0.224  -3.1905   0.1402   1.1235
 1N5  H6A   H  HCH2  0   0.220  -3.0700  -1.2570   0.0627
 1N5  HO2   H  HOH1  0   0.447   2.0449  -2.0462  -0.4852
 1N5  HO7   H  HOH1  0   0.452  -6.1439   0.1856  -0.7722
 1N5  HO1A  H  HOH1  0   0.485   4.2202   1.8435  -0.6159
 1N5  HO4   H  HOH1  0   0.442  -0.5868   1.0409   1.7893
 1N5  C7    C  CH2   0  -0.138  -4.2126   0.3647  -0.7469

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
 1N5  O1B  C1    double  1.205  0.020  1.205
 1N5  C1   C2    single  1.520  0.020  1.520
 1N5  C1   O1A   single  1.326  0.020  1.326
 1N5  C3   C2    single  1.532  0.020  1.532
 1N5  C2   O2    single  1.397  0.020  1.397
 1N5  C2   H2    single  0.970  0.020  1.090
 1N5  C3   C4    single  1.527  0.020  1.527
 1N5  C3   H3    single  0.970  0.020  1.090
 1N5  C3   H3A   single  0.970  0.020  1.090
 1N5  C4   O4    single  1.414  0.020  1.414
 1N5  O4   HO4   single  0.850  0.020  0.980
 1N5  C7   O7    single  1.412  0.020  1.412
 1N5  C7   C6    single  1.516  0.020  1.516
 1N5  C7   H7    single  0.970  0.020  1.090
 1N5  C7   H7A   single  0.970  0.020  1.090
 1N5  C5   C4    single  1.525  0.020  1.525
 1N5  C4   H4    single  0.970  0.020  1.090
 1N5  C5   C6    single  1.523  0.020  1.523
 1N5  C5   H5    single  0.970  0.020  1.090
 1N5  C5   H5A   single  0.970  0.020  1.090
 1N5  C6   H6    single  0.970  0.020  1.090
 1N5  C6   H6A   single  0.970  0.020  1.090
 1N5  O2   HO2   single  0.850  0.020  0.980
 1N5  O7   HO7   single  0.850  0.020  0.980
 1N5  O1A  HO1A  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
 1N5  O1B   C1   O1A  123.92  3.000
 1N5  O1A   C1   C2   111.92  3.000
 1N5  O1B   C1   C2   124.15  3.000
 1N5  H2    C2   O2   106.42  3.000
 1N5  H2    C2   C3   108.71  3.000
 1N5  O2    C2   C3   113.20  3.000
 1N5  H2    C2   C1   107.82  3.000
 1N5  O2    C2   C1   110.67  3.000
 1N5  C3    C2   C1   109.81  3.000
 1N5  H3A   C3   H3   106.21  3.000
 1N5  H3A   C3   C4   108.95  3.000
 1N5  H3    C3   C4   109.24  3.000
 1N5  H3A   C3   C2   109.67  3.000
 1N5  H3    C3   C2   109.47  3.000
 1N5  C4    C3   C2   113.06  3.000
 1N5  HO4   O4   C4   108.22  3.000
 1N5  H4    C4   C5   108.18  3.000
 1N5  H4    C4   O4   105.31  3.000
 1N5  C5    C4   O4   112.25  3.000
 1N5  H4    C4   C3   108.91  3.000
 1N5  C5    C4   C3   110.48  3.000
 1N5  O4    C4   C3   111.48  3.000
 1N5  H5A   C5   H5   105.92  3.000
 1N5  H5A   C5   C6   109.53  3.000
 1N5  H5    C5   C6   109.99  3.000
 1N5  H5A   C5   C4   108.15  3.000
 1N5  H5    C5   C4   109.28  3.000
 1N5  C6    C5   C4   113.67  3.000
 1N5  H6A   C6   H6   106.98  3.000
 1N5  H6A   C6   C5   109.51  3.000
 1N5  H6    C6   C5   110.05  3.000
 1N5  H6A   C6   C7   109.25  3.000
 1N5  H6    C6   C7   109.41  3.000
 1N5  C5    C6   C7   111.53  3.000
 1N5  HO2   O2   C2   108.98  3.000
 1N5  HO7   O7   C7   108.13  3.000
 1N5  HO1A  O1A  C1   110.32  3.000
 1N5  H7A   C7   H7   106.51  3.000
 1N5  H7A   C7   O7   111.31  3.000
 1N5  H7    C7   O7   111.34  3.000
 1N5  H7A   C7   C6   109.23  3.000
 1N5  H7    C7   C6   109.27  3.000
 1N5  O7    C7   C6   109.13  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
 1N5  CONST_01  HO1A  O1A  C1  C2   180.00   0.0  0
 1N5  Var_01    C4    C5   C6  C7  -176.91  30.0  1
 1N5  Var_02    O7    C7   C6  C5  -179.60  30.0  1

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
 1N5  chir_01  C2  C1  C3  O2  negativ
 1N5  chir_02  C4  O4  C3  C5  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
 1N5  plan-1  C1    0.020
 1N5  plan-1  C2    0.020
 1N5  plan-1  O1A   0.020
 1N5  plan-1  O1B   0.020
 1N5  plan-1  HO1A  0.020

