# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Fri Apr 24 01:34:32 2020
#   Inital geometry file: a 59 line input string
#   Ligand name: D-mannitol
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
#
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
 MTL  MTL  'D-mannitol               '  ligand  26  12  .  2021-08-14  2021-08-14  
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as GRAND
;

data_comp_MTL
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
 MTL  O1   O  OH1   0  -0.670  -0.0415   0.0451   4.3119
 MTL  C1   C  CH2   0  -0.156   0.6945   0.0543   3.1111
 MTL  C2   C  CH1   0  -0.027  -0.2783   0.0081   1.9420
 MTL  O2   O  OH1   0  -0.660  -1.1687   1.0999   1.9639
 MTL  C3   C  CH1   0  -0.017   0.4726  -0.0722   0.6013
 MTL  O3   O  OH1   0  -0.667   1.3366  -1.1904   0.5609
 MTL  C4   C  CH1   0  -0.015  -0.4838  -0.0668  -0.5979
 MTL  O4   O  OH1   0  -0.667  -1.3555  -1.1788  -0.5642
 MTL  C5   C  CH1   0  -0.025   0.2686   0.0151  -1.9379
 MTL  O5   O  OH1   0  -0.660   1.1610   1.1056  -1.9560
 MTL  C6   C  CH2   0  -0.157  -0.7037   0.0660  -3.1072
 MTL  O6   O  OH1   0  -0.670   0.0327   0.0787  -4.3077
 MTL  HO1  H  HOH1  0   0.455   0.5827   0.0296   5.0422
 MTL  H11  H  HCH2  0   0.189   1.3143   0.9602   3.0218
 MTL  H12  H  HCH2  0   0.204   1.3746  -0.8011   3.0500
 MTL  H2   H  HCH1  0   0.227  -0.9061  -0.8848   2.0465
 MTL  HO2  H  HOH1  0   0.445  -0.6566   1.9161   1.9432
 MTL  H3   H  HCH1  0   0.233   1.1205   0.8068   0.5212
 MTL  HO3  H  HOH1  0   0.443   0.8503  -1.9763   0.8327
 MTL  H4   H  HCH1  0   0.233  -1.1268   0.8156  -0.5146
 MTL  HO4  H  HOH1  0   0.443  -0.8622  -1.9722  -0.7991
 MTL  H5   H  HCH1  0   0.227   0.8947  -0.8788  -2.0447
 MTL  HO5  H  HOH1  0   0.445   0.6502   1.9227  -1.9373
 MTL  H61  H  HCH2  0   0.205  -1.3747  -0.7971  -3.0558
 MTL  H62  H  HCH2  0   0.188  -1.3329   0.9644  -3.0077
 MTL  HO6  H  HOH1  0   0.455  -0.5904   0.0432  -5.0384

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
 MTL  O1  C1   single  1.408  0.020  1.408
 MTL  O1  HO1  single  0.850  0.020  0.980
 MTL  C1  C2   single  1.522  0.020  1.522
 MTL  C1  H11  single  0.970  0.020  1.090
 MTL  C1  H12  single  0.970  0.020  1.090
 MTL  C2  O2   single  1.409  0.020  1.409
 MTL  C2  C3   single  1.539  0.020  1.539
 MTL  C2  H2   single  0.970  0.020  1.090
 MTL  O2  HO2  single  0.850  0.020  0.980
 MTL  C3  O3   single  1.414  0.020  1.414
 MTL  C3  C4   single  1.534  0.020  1.534
 MTL  C3  H3   single  0.970  0.020  1.090
 MTL  O3  HO3  single  0.850  0.020  0.980
 MTL  C4  O4   single  1.413  0.020  1.413
 MTL  C4  C5   single  1.539  0.020  1.539
 MTL  C4  H4   single  0.970  0.020  1.090
 MTL  O4  HO4  single  0.850  0.020  0.980
 MTL  C5  O5   single  1.409  0.020  1.409
 MTL  C5  C6   single  1.522  0.020  1.522
 MTL  C5  H5   single  0.970  0.020  1.090
 MTL  O5  HO5  single  0.850  0.020  0.980
 MTL  C6  O6   single  1.408  0.020  1.408
 MTL  C6  H61  single  0.970  0.020  1.090
 MTL  C6  H62  single  0.970  0.020  1.090
 MTL  O6  HO6  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
 MTL  HO1  O1  C1   107.98  3.000
 MTL  H12  C1  H11  106.78  3.000
 MTL  H12  C1  C2   109.30  3.000
 MTL  H11  C1  C2   108.82  3.000
 MTL  H12  C1  O1   111.54  3.000
 MTL  H11  C1  O1   111.63  3.000
 MTL  C2   C1  O1   108.71  3.000
 MTL  H2   C2  C3   108.66  3.000
 MTL  H2   C2  O2   105.52  3.000
 MTL  C3   C2  O2   111.25  3.000
 MTL  H2   C2  C1   108.52  3.000
 MTL  C3   C2  C1   111.04  3.000
 MTL  O2   C2  C1   111.63  3.000
 MTL  HO2  O2  C2   108.67  3.000
 MTL  H3   C3  C4   107.99  3.000
 MTL  H3   C3  O3   105.74  3.000
 MTL  C4   C3  O3   111.19  3.000
 MTL  H3   C3  C2   108.09  3.000
 MTL  C4   C3  C2   112.14  3.000
 MTL  O3   C3  C2   111.37  3.000
 MTL  HO3  O3  C3   109.19  3.000
 MTL  H4   C4  C5   108.09  3.000
 MTL  H4   C4  O4   105.66  3.000
 MTL  C5   C4  O4   111.36  3.000
 MTL  H4   C4  C3   108.03  3.000
 MTL  C5   C4  C3   112.10  3.000
 MTL  O4   C4  C3   111.29  3.000
 MTL  HO4  O4  C4   109.04  3.000
 MTL  H5   C5  C6   108.50  3.000
 MTL  H5   C5  O5   105.54  3.000
 MTL  C6   C5  O5   111.65  3.000
 MTL  H5   C5  C4   108.69  3.000
 MTL  C6   C5  C4   111.01  3.000
 MTL  O5   C5  C4   111.22  3.000
 MTL  HO5  O5  C5   108.68  3.000
 MTL  H62  C6  H61  106.79  3.000
 MTL  H62  C6  O6   111.61  3.000
 MTL  H61  C6  O6   111.58  3.000
 MTL  H62  C6  C5   108.84  3.000
 MTL  H61  C6  C5   109.22  3.000
 MTL  O6   C6  C5   108.74  3.000
 MTL  HO6  O6  C6   107.99  3.000

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
 MTL  chir_01  C2  C1  O2  C3  negativ
 MTL  chir_02  C3  O3  C2  C4  positiv
 MTL  chir_03  C4  O4  C3  C5  negativ
 MTL  chir_04  C5  O5  C4  C6  negativ

