# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Wed Apr 22 22:02:05 2020
#   Inital geometry file: a 53 line input string
#   Ligand name: 2-deoxy-2-fluoro-alpha-D-mannopyranose
#   Quantum optimisation: True
#   Method: PBEh-3c
#   Random seed: 3628800
#   SMILES string: OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O
#
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
 MAF  MAF  2-deoxy-2-fluoro-alpha-D-mannopyranose  D-saccharide  23  12  .  2023-02-15  2023-02-15
;
Directly from eLBOW using geometry from QM method PBEh-3c with CPCM solvent model
Validated by Mogul as PERFECT
;

data_comp_MAF
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
 MAF  C1    C  CH1   0   0.189  -1.6906  -0.1525  -0.2485
 MAF  C2    C  CH1   0   0.135  -0.8770   0.0873  -1.5133
 MAF  F2    F  F     0  -0.378  -0.8158   1.4639  -1.7144
 MAF  C3    C  CH1   0  -0.030   0.5333  -0.4561  -1.3575
 MAF  O3    O  OH1   0  -0.672   1.3551  -0.1214  -2.4494
 MAF  C4    C  CH1   0   0.021   1.1842   0.1014  -0.0949
 MAF  O4    O  OH1   0  -0.672   2.4150  -0.5298   0.1609
 MAF  C5    C  CH1   0  -0.011   0.2747  -0.1460   1.1115
 MAF  O5    O  O2    0  -0.499  -1.0255   0.3658   0.8675
 MAF  C6    C  CH2   0  -0.157   0.8009   0.5400   2.3552
 MAF  O6    O  OH1   0  -0.671  -0.0075   0.1789   3.4498
 MAF  O1L   O  OH1   0  -0.667  -1.9160  -1.5221  -0.1691
 MAF  H1    H  HCH1  0   0.249  -2.6307   0.4095  -0.3005
 MAF  H2    H  HCH1  0   0.241  -1.3789  -0.3510  -2.3806
 MAF  H3    H  HCH1  0   0.234   0.4544  -1.5454  -1.2428
 MAF  HA    H  HOH1  0   0.460   1.1686  -0.7236  -3.1762
 MAF  H4    H  HCH1  0   0.217   1.3180   1.1867  -0.2175
 MAF  HB    H  HOH1  0   0.454   3.0087  -0.3356  -0.5715
 MAF  H5    H  HCH1  0   0.225   0.2328  -1.2285   1.2969
 MAF  H6C1  H  HCH2  0   0.196   0.8025   1.6265   2.1906
 MAF  H6C2  H  HCH2  0   0.211   1.8421   0.2346   2.5027
 MAF  H6    H  HOH1  0   0.456   0.3449   0.6099   4.2333
 MAF  H1L   H  HOH1  0   0.468  -2.5819  -1.6954   0.5052

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
 MAF  C1   C2    single  1.523  0.020  1.523
 MAF  C1   O5    single  1.399  0.020  1.399
 MAF  C1   O1L   single  1.390  0.020  1.390
 MAF  C1   H1    single  0.970  0.020  1.090
 MAF  C2   F2    single  1.393  0.020  1.393
 MAF  C2   C3    single  1.519  0.020  1.519
 MAF  C2   H2    single  0.970  0.020  1.090
 MAF  C3   O3    single  1.407  0.020  1.407
 MAF  C3   C4    single  1.526  0.020  1.526
 MAF  C3   H3    single  0.970  0.020  1.090
 MAF  O3   HA    single  0.850  0.020  0.980
 MAF  C4   O4    single  1.407  0.020  1.407
 MAF  C4   C5    single  1.531  0.020  1.531
 MAF  C4   H4    single  0.970  0.020  1.090
 MAF  O4   HB    single  0.850  0.020  0.980
 MAF  C5   O5    single  1.418  0.020  1.418
 MAF  C5   C6    single  1.515  0.020  1.515
 MAF  C5   H5    single  0.970  0.020  1.090
 MAF  C6   O6    single  1.408  0.020  1.408
 MAF  C6   H6C1  single  0.970  0.020  1.090
 MAF  C6   H6C2  single  0.970  0.020  1.090
 MAF  O6   H6    single  0.850  0.020  0.980
 MAF  O1L  H1L   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
 MAF  H1    C1   O1L   111.64  3.000
 MAF  H1    C1   O5    104.81  3.000
 MAF  O1L   C1   O5    113.36  3.000
 MAF  H1    C1   C2    109.75  3.000
 MAF  O1L   C1   C2    106.80  3.000
 MAF  O5    C1   C2    110.50  3.000
 MAF  H2    C2   C3    111.35  3.000
 MAF  H2    C2   F2    107.56  3.000
 MAF  C3    C2   F2    109.12  3.000
 MAF  H2    C2   C1    110.51  3.000
 MAF  C3    C2   C1    110.76  3.000
 MAF  F2    C2   C1    107.39  3.000
 MAF  H3    C3   C4    107.85  3.000
 MAF  H3    C3   O3    111.04  3.000
 MAF  C4    C3   O3    107.82  3.000
 MAF  H3    C3   C2    107.38  3.000
 MAF  C4    C3   C2    110.50  3.000
 MAF  O3    C3   C2    112.18  3.000
 MAF  HA    O3   C3    108.91  3.000
 MAF  H4    C4   C5    108.63  3.000
 MAF  H4    C4   O4    110.88  3.000
 MAF  C5    C4   O4    107.70  3.000
 MAF  H4    C4   C3    108.66  3.000
 MAF  C5    C4   C3    109.85  3.000
 MAF  O4    C4   C3    111.08  3.000
 MAF  HB    O4   C4    108.10  3.000
 MAF  H5    C5   C6    108.71  3.000
 MAF  H5    C5   O5    110.46  3.000
 MAF  C6    C5   O5    107.24  3.000
 MAF  H5    C5   C4    108.34  3.000
 MAF  C6    C5   C4    111.56  3.000
 MAF  O5    C5   C4    110.53  3.000
 MAF  C5    O5   C1    116.07  3.000
 MAF  H6C2  C6   H6C1  107.13  3.000
 MAF  H6C2  C6   O6    111.70  3.000
 MAF  H6C1  C6   O6    111.77  3.000
 MAF  H6C2  C6   C5    108.34  3.000
 MAF  H6C1  C6   C5    108.98  3.000
 MAF  O6    C6   C5    108.83  3.000
 MAF  H6    O6   C6    107.95  3.000
 MAF  H1L   O1L  C1    109.22  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
 MAF  chir_01  C1  C2  O5  O1L  positiv
 MAF  chir_02  C2  F2  C3  C1   negativ
 MAF  chir_03  C3  O3  C2  C4   positiv
 MAF  chir_04  C4  O4  C3  C5   negativ
 MAF  chir_05  C5  O5  C4  C6   negativ

