# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 12:49:16 2019
#
#   Ligand name: 3-O-carbamoyl-alpha-D-mannopyranose
#   Random seed: 3628800
#   SMILES string: NC(=O)O[C@@H]1[C@H](O)[C@@H](O)O[C@H](CO)[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
3FM        3FM '3-O-carbamoyl-alpha-D-mannopyranose' d-saccharide 28 15 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_3FM
#
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
3FM         O5     O   O2     0    .      -0.8661    0.9199   -1.8298
3FM         C1     C   CH1    0    .       0.6165    0.9287   -1.8204
3FM         O1     O   OH1    0    .       1.0687   -0.1664   -2.4951
3FM         C2     C   CH1    0    .       1.1854    0.9035   -0.3951
3FM         O2     O   OH1    0    .       0.8628    2.1488    0.2583
3FM         C3     C   CH1    0    .       0.6318   -0.2094    0.4033
3FM         O3     O   O2     0    .       1.0938   -0.0752    1.7871
3FM         CA     C   C      0    .       2.0989   -1.0259    2.1561
3FM         OCA    O   O      0    .       2.3135   -1.9739    1.4544
3FM         NCA    N   NH2    0    .       2.8195   -0.8748    3.4177
3FM         C4     C   CH1    0    .      -0.8571   -0.2183    0.3913
3FM         O4     O   OH1    0    .      -1.3177   -1.4015    1.0472
3FM         C5     C   CH1    0    .      -1.4210   -0.1914   -1.0336
3FM         C6     C   CH2    0    .      -2.9166   -0.0435   -0.9645
3FM         O6     O   OH1    0    .      -3.4288    0.1657   -2.2654
3FM         H1     H   HCH1   0    .       0.9644    1.8233   -2.3208
3FM         HO1    H   HOH1   0    .       1.4075    0.0983   -3.3283
3FM         H2     H   HCH1   0    .       2.2612    0.7964   -0.4489
3FM         HO2    H   HOH1   0    .       1.6229    2.7247    0.2381
3FM         H3     H   HCH1   0    .       0.9927   -1.1479   -0.0048
3FM        HNC1    H   HNH2   0    .       2.6299   -0.0985    4.0072
3FM        HNC2    H   HNH2   0    .       3.4713   -1.5920    3.7179
3FM         H4     H   HCH1   0    .      -1.2222    0.6625    0.9348
3FM         HO4    H   HOH1   0    .      -1.9430   -1.1670    1.7161
3FM         H5     H   HCH1   0    .      -1.1769   -1.1271   -1.5236
3FM         H61    H   HCH2   0    .      -3.3532   -0.9502   -0.5424
3FM         H62    H   HCH2   0    .      -3.1676    0.8043   -0.3366
3FM         H6     H   HOH1   0    .      -4.3705    0.2868   -2.2202
#
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
3FM   O5      C1    single        1.483 0.020     1.483
3FM   O5      C5    single        1.475 0.020     1.475
3FM   C1      O1    single        1.363 0.020     1.363
3FM   C1      C2    single        1.535 0.020     1.535
3FM   C1      H1    single        0.970 0.020     1.090
3FM   O1      HO1   single        0.850 0.020     0.980
3FM   C2      O2    single        1.443 0.020     1.443
3FM   C2      C3    single        1.477 0.020     1.477
3FM   C2      H2    single        0.970 0.020     1.090
3FM   O2      HO2   single        0.850 0.020     0.980
3FM   C3      O3    single        1.465 0.020     1.465
3FM   C3      C4    single        1.489 0.020     1.489
3FM   C3      H3    single        0.970 0.020     1.090
3FM   O3      CA    single        1.432 0.020     1.432
3FM   CA      OCA   double        1.199 0.020     1.199
3FM   CA      NCA   single        1.461 0.020     1.461
3FM   NCA    HNC1   single        0.860 0.020     1.020
3FM   NCA    HNC2   single        0.860 0.020     1.020
3FM   C4      O4    single        1.429 0.020     1.429
3FM   C4      C5    single        1.533 0.020     1.533
3FM   C4      H4    single        0.970 0.020     1.090
3FM   O4      HO4   single        0.850 0.020     0.980
3FM   C5      C6    single        1.504 0.020     1.504
3FM   C5      H5    single        0.970 0.020     1.090
3FM   C6      O6    single        1.414 0.020     1.414
3FM   C6      H61   single        0.970 0.020     1.090
3FM   C6      H62   single        0.970 0.020     1.090
3FM   O6      H6    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
3FM   C5      O5      C1          112.16 3.000
3FM   H1      C1      C2          108.89 3.000
3FM   H1      C1      O1          109.18 3.000
3FM   C2      C1      O1          108.87 3.000
3FM   H1      C1      O5          108.86 3.000
3FM   C2      C1      O5          112.11 3.000
3FM   O1      C1      O5          108.89 3.000
3FM   HO1     O1      C1          109.44 3.000
3FM   H2      C2      C3          108.95 3.000
3FM   H2      C2      O2          109.28 3.000
3FM   C3      C2      O2          108.77 3.000
3FM   H2      C2      C1          108.89 3.000
3FM   C3      C2      C1          112.05 3.000
3FM   O2      C2      C1          108.87 3.000
3FM   HO2     O2      C2          109.47 3.000
3FM   H3      C3      C4          108.93 3.000
3FM   H3      C3      O3          109.24 3.000
3FM   C4      C3      O3          108.87 3.000
3FM   H3      C3      C2          108.88 3.000
3FM   C4      C3      C2          112.01 3.000
3FM   O3      C3      C2          108.86 3.000
3FM   CA      O3      C3          113.83 3.000
3FM   NCA     CA      OCA         119.94 3.000
3FM   NCA     CA      O3          120.01 3.000
3FM   OCA     CA      O3          119.99 3.000
3FM  HNC2     NCA    HNC1         119.97 3.000
3FM  HNC2     NCA     CA          119.96 3.000
3FM  HNC1     NCA     CA          119.96 3.000
3FM   H4      C4      C5          108.90 3.000
3FM   H4      C4      O4          109.26 3.000
3FM   C5      C4      O4          108.82 3.000
3FM   H4      C4      C3          108.90 3.000
3FM   C5      C4      C3          112.04 3.000
3FM   O4      C4      C3          108.88 3.000
3FM   HO4     O4      C4          109.43 3.000
3FM   H5      C5      C6          109.24 3.000
3FM   H5      C5      C4          108.80 3.000
3FM   C6      C5      C4          108.95 3.000
3FM   H5      C5      O5          108.76 3.000
3FM   C6      C5      O5          108.95 3.000
3FM   C4      C5      O5          112.12 3.000
3FM   H62     C6      H61         109.45 3.000
3FM   H62     C6      O6          109.47 3.000
3FM   H61     C6      O6          109.51 3.000
3FM   H62     C6      C5          109.48 3.000
3FM   H61     C6      C5          109.50 3.000
3FM   O6      C6      C5          109.41 3.000
3FM   H6      O6      C6          109.51 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
3FM Var_01         OCA     CA      O3      C3          -13.38  30.0 3
3FM Var_02        HNC1     NCA     CA      O3           -1.72  30.0 2
#
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
3FM chir_01   C1      O5      O1      C2    positiv
3FM chir_02   C2      O2      C1      C3    positiv
3FM chir_03   C3      O3      C4      C2    negativ
3FM chir_04   C4      O4      C3      C5    negativ
3FM chir_05   C5      O5      C4      C6    negativ
#
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
3FM plan-1     O3 0.020
3FM plan-1     CA 0.020
3FM plan-1    OCA 0.020
3FM plan-1    NCA 0.020
