# electronic Ligand Builder and Optimisation Workbench (eLBOW)
#   - a module of PHENIX version dev-svn-
#   - file written: Thu Oct 31 11:20:23 2019
#
#   Ligand name: 2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-mannopyranose
#   Random seed: 3628800
#   SMILES string: CC(=O)N[C@@H]1[C@@H](O)O[C@H](CO[P](O)(O)=O)[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
BMX        BMX '2-(acetylamino)-2-deoxy-6-O-phosphono-alpha-D-mannopyranose' d-saccharide 33 19 .
2019-10-31 2019-10-31
;
CIF prepared directly in eLBOW
;
#
data_comp_BMX
#
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
BMX         C1     C   CH1    0    .      -0.8565   -1.3043   -1.0032
BMX         C2     C   CH1    0    .       0.6648   -1.2702   -1.0356
BMX         C3     C   CH1    0    .       1.2464   -1.2257    0.3186
BMX         C4     C   CH1    0    .       0.6753   -0.1131    1.1380
BMX         C5     C   CH1    0    .      -0.8513   -0.1466    1.1655
BMX         C6     C   CH2    0    .      -1.3565    1.0924    1.8692
BMX         C7     C   C      0    .       1.8765   -0.1693   -2.9864
BMX         C8     C   CH3    0    .       2.3497    1.0859   -3.7363
BMX         N2     N   NH1    0    .       1.1063   -0.0375   -1.7950
BMX         O1     O   OH1    0    .      -1.2631   -2.5006   -0.4697
BMX         O3     O   OH1    0    .       2.6977   -1.0331    0.2042
BMX         O4     O   OH1    0    .       1.1631   -0.2299    2.4751
BMX         O5     O   O2     0    .      -1.4272   -0.1914   -0.1832
BMX         O6     O   O2     0    .      -2.7701    1.0515    1.9438
BMX         O7     O   O      0    .       2.1728   -1.2425   -3.3835
BMX         P      P   P      0    .      -3.5444    2.1609    2.9158
BMX         O19    O   OP    -1    .      -3.1525    1.9272    4.3531
BMX         O17    O   O      0    .      -3.1414    3.5622    2.5028
BMX         O18    O   OP    -1    .      -5.0396    2.0043    2.7703
BMX         H1     H   HCH1   0    .      -1.2272   -1.2205   -2.0109
BMX         HA     H   HOH1   0    .      -1.8989   -2.8935   -1.0322
BMX         H2     H   HCH1   0    .       1.0279   -2.1589   -1.5477
BMX         HB     H   HNH1   0    .       0.8933    0.8741   -1.4358
BMX         H3     H   HCH1   0    .       1.0481   -2.1677    0.8173
BMX        H81C    H   HCH3   0    .       3.0124    1.6677   -3.0906
BMX        H82C    H   HCH3   0    .       1.4891    1.6903   -4.0097
BMX        H83C    H   HCH3   0    .       2.8838    0.7923   -4.6317
BMX         HC     H   HOH1   0    .       3.1490   -1.7888    0.5695
BMX         H4     H   HCH1   0    .       0.9992    0.8337    0.7194
BMX         HD     H   HOH1   0    .       1.2362   -1.1423    2.7049
BMX         H5     H   HCH1   0    .      -1.1717   -1.0214    1.7109
BMX        H61C    H   HCH2   0    .      -1.0457    1.9821    1.3092
BMX        H62C    H   HCH2   0    .      -0.9455    1.1328    2.8640
#
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
BMX   C1      O1    single        1.372 0.020     1.372
BMX   C1      C2    single        1.522 0.020     1.522
BMX   C1      O5    single        1.495 0.020     1.495
BMX   C2      N2    single        1.514 0.020     1.514
BMX   C2      C3    single        1.474 0.020     1.474
BMX   N2      C7    single        1.425 0.020     1.425
BMX   C7      O7    double        1.182 0.020     1.182
BMX   C7      C8    single        1.537 0.020     1.537
BMX   C3      O3    single        1.469 0.020     1.469
BMX   C3      C4    single        1.495 0.020     1.495
BMX   C4      O4    single        1.428 0.020     1.428
BMX   C4      C5    single        1.527 0.020     1.527
BMX   C5      C6    single        1.512 0.020     1.512
BMX   C5      O5    single        1.467 0.020     1.467
BMX   C6      O6    single        1.416 0.020     1.416
BMX   O6      P     single        1.666 0.020     1.666
BMX   P       O17   deloc         1.515 0.020     1.515
BMX   P       O18   deloc         1.510 0.020     1.510
BMX   P       O19   deloc         1.508 0.020     1.508
BMX   C1      H1    single        0.970 0.020     1.090
BMX   O1      HA    single        0.850 0.020     0.980
BMX   C2      H2    single        0.970 0.020     1.090
BMX   N2      HB    single        0.860 0.020     1.020
BMX   C3      H3    single        0.970 0.020     1.090
BMX   C8     H81C   single        0.970 0.020     1.090
BMX   C8     H82C   single        0.970 0.020     1.090
BMX   C8     H83C   single        0.970 0.020     1.090
BMX   O3      HC    single        0.850 0.020     0.980
BMX   C4      H4    single        0.970 0.020     1.090
BMX   O4      HD    single        0.850 0.020     0.980
BMX   C5      H5    single        0.970 0.020     1.090
BMX   C6     H61C   single        0.970 0.020     1.090
BMX   C6     H62C   single        0.970 0.020     1.090
#
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
BMX   H1      C1      O5          108.89 3.000
BMX   H1      C1      O1          109.25 3.000
BMX   O5      C1      O1          108.83 3.000
BMX   H1      C1      C2          108.81 3.000
BMX   O5      C1      C2          112.11 3.000
BMX   O1      C1      C2          108.92 3.000
BMX   H2      C2      N2          109.37 3.000
BMX   H2      C2      C3          108.98 3.000
BMX   N2      C2      C3          108.73 3.000
BMX   H2      C2      C1          108.99 3.000
BMX   C3      C2      C1          112.05 3.000
BMX   N2      C2      C1          108.69 3.000
BMX   H3      C3      O3          109.30 3.000
BMX   H3      C3      C4          108.94 3.000
BMX   O3      C3      C4          108.82 3.000
BMX   H3      C3      C2          108.91 3.000
BMX   C4      C3      C2          112.03 3.000
BMX   O3      C3      C2          108.80 3.000
BMX   H4      C4      O4          109.31 3.000
BMX   H4      C4      C5          108.94 3.000
BMX   O4      C4      C5          108.83 3.000
BMX   H4      C4      C3          108.91 3.000
BMX   C5      C4      C3          112.05 3.000
BMX   O4      C4      C3          108.77 3.000
BMX   H5      C5      O5          108.86 3.000
BMX   H5      C5      C6          109.25 3.000
BMX   O5      C5      C6          108.77 3.000
BMX   H5      C5      C4          108.88 3.000
BMX   O5      C5      C4          112.11 3.000
BMX   C6      C5      C4          108.93 3.000
BMX  H62C     C6     H61C         109.46 3.000
BMX  H62C     C6      O6          109.47 3.000
BMX  H61C     C6      O6          109.47 3.000
BMX  H62C     C6      C5          109.46 3.000
BMX  H61C     C6      C5          109.42 3.000
BMX   O6      C6      C5          109.54 3.000
BMX  H83C     C8     H82C         109.48 3.000
BMX  H83C     C8     H81C         109.49 3.000
BMX  H82C     C8     H81C         109.44 3.000
BMX  H83C     C8      C7          109.50 3.000
BMX  H82C     C8      C7          109.46 3.000
BMX  H81C     C8      C7          109.46 3.000
BMX   HB      N2      C7          119.90 3.000
BMX   HB      N2      C2          119.91 3.000
BMX   C7      N2      C2          120.12 3.000
BMX   HA      O1      C1          109.51 3.000
BMX   HC      O3      C3          109.52 3.000
BMX   HD      O4      C4          109.48 3.000
BMX   C5      O5      C1          112.15 3.000
BMX   P       O6      C6          118.39 3.000
BMX   O18     P       O17         109.44 3.000
BMX   O18     P       O19         109.46 3.000
BMX   O17     P       O19         109.50 3.000
BMX   O19     P       O6          109.40 3.000
BMX   O18     P       O6          109.56 3.000
BMX   O17     P       O6          109.46 3.000
BMX   O7      C7      N2          120.03 3.000
BMX   O7      C7      C8          120.03 3.000
BMX   N2      C7      C8          119.93 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
BMX CONST_01       O7      C7      N2      C2           -0.04   0.0 0
BMX CONST_02       C8      C7      N2      C2         -178.61   0.0 0
BMX CONST_03       HB      N2      C7      C8           -1.49   0.0 0
BMX Var_01         O17     P       O6      C6           55.91  30.0 3
BMX Var_02        H81C     C8      C7      N2           62.15  30.0 3
BMX Var_03        H61C     C6      O6      P           -71.07  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
BMX chir_01   C1      O1      C2      O5    positiv
BMX chir_02   C2      N2      C3      C1    negativ
BMX chir_03   C3      O3      C2      C4    positiv
BMX chir_04   C4      O4      C5      C3    positiv
BMX 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
BMX plan-1     C2 0.020
BMX plan-1     C8 0.020
BMX plan-1     N2 0.020
BMX plan-1     O7 0.020
BMX plan-1     HB 0.020
BMX plan-1     C7 0.020
