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global_
_lib_name ?
_lib_version ?
_lib_update ?
# ------------------------------------------------
#
# --- LIST OF MONOMERS ---
#
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
DMJ DMJ '1-DEOXYMANNOJIRIMYCIN ' non-polymer 24 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMJ
#
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
DMJ O6 O OH1 0.000 0.000 0.000 0.000
DMJ HO6 H H 0.000 0.850 0.446 -0.117
DMJ C6 C CH2 0.000 -0.912 0.444 -1.006
DMJ H61 H H 0.000 -0.507 0.207 -1.992
DMJ H62 H H 0.000 -1.050 1.523 -0.920
DMJ C5 C CH1 0.000 -2.257 -0.261 -0.822
DMJ H5 H H 0.000 -2.114 -1.347 -0.909
DMJ C4 C CH1 0.000 -3.230 0.211 -1.902
DMJ H4 H H 0.000 -3.394 1.293 -1.800
DMJ O4 O OH1 0.000 -2.687 -0.069 -3.193
DMJ HO4 H H 0.000 -3.306 0.227 -3.874
DMJ N5 N NH1 0.000 -2.796 0.054 0.503
DMJ HN5 H H 0.000 -2.406 0.706 1.169
DMJ C1 C CH2 0.000 -4.008 -0.751 0.685
DMJ H11 H H 0.000 -4.380 -0.619 1.704
DMJ H12 H H 0.000 -3.770 -1.803 0.519
DMJ C2 C CH1 0.000 -5.079 -0.304 -0.313
DMJ H2 H H 0.000 -5.994 -0.894 -0.158
DMJ O2 O OH1 0.000 -5.366 1.081 -0.118
DMJ HO2 H H 0.000 -5.688 1.219 0.783
DMJ C3 C CH1 0.000 -4.562 -0.526 -1.737
DMJ H3 H H 0.000 -4.412 -1.600 -1.911
DMJ O3 O OH1 0.000 -5.513 -0.017 -2.675
DMJ HO3 H H 0.000 -6.355 -0.479 -2.562
loop_
_chem_comp_tree.comp_id
_chem_comp_tree.atom_id
_chem_comp_tree.atom_back
_chem_comp_tree.atom_forward
_chem_comp_tree.connect_type
DMJ O6 n/a C6 START
DMJ HO6 O6 . .
DMJ C6 O6 C5 .
DMJ H61 C6 . .
DMJ H62 C6 . .
DMJ C5 C6 N5 .
DMJ H5 C5 . .
DMJ C4 C5 O4 .
DMJ H4 C4 . .
DMJ O4 C4 HO4 .
DMJ HO4 O4 . .
DMJ N5 C5 C1 .
DMJ HN5 N5 . .
DMJ C1 N5 C2 .
DMJ H11 C1 . .
DMJ H12 C1 . .
DMJ C2 C1 C3 .
DMJ H2 C2 . .
DMJ O2 C2 HO2 .
DMJ HO2 O2 . .
DMJ C3 C2 O3 .
DMJ H3 C3 . .
DMJ O3 C3 HO3 .
DMJ HO3 O3 . END
DMJ C4 C3 . ADD
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
DMJ O4 C4 single 1.432 0.020
DMJ C4 C3 single 1.524 0.020
DMJ C4 C5 single 1.524 0.020
DMJ H4 C4 single 1.099 0.020
DMJ HO4 O4 single 0.967 0.020
DMJ O3 C3 single 1.432 0.020
DMJ C3 C2 single 1.524 0.020
DMJ H3 C3 single 1.099 0.020
DMJ HO3 O3 single 0.967 0.020
DMJ O2 C2 single 1.432 0.020
DMJ C2 C1 single 1.524 0.020
DMJ H2 C2 single 1.099 0.020
DMJ HO2 O2 single 0.967 0.020
DMJ C1 N5 single 1.450 0.020
DMJ H11 C1 single 1.092 0.020
DMJ H12 C1 single 1.092 0.020
DMJ N5 C5 single 1.450 0.020
DMJ HN5 N5 single 1.010 0.020
DMJ C5 C6 single 1.524 0.020
DMJ H5 C5 single 1.099 0.020
DMJ C6 O6 single 1.432 0.020
DMJ H61 C6 single 1.092 0.020
DMJ H62 C6 single 1.092 0.020
DMJ HO6 O6 single 0.967 0.020
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
DMJ HO6 O6 C6 109.470 3.000
DMJ O6 C6 H61 109.470 3.000
DMJ O6 C6 H62 109.470 3.000
DMJ O6 C6 C5 109.470 3.000
DMJ H61 C6 H62 107.900 3.000
DMJ H61 C6 C5 109.470 3.000
DMJ H62 C6 C5 109.470 3.000
DMJ C6 C5 H5 108.340 3.000
DMJ C6 C5 C4 111.000 3.000
DMJ C6 C5 N5 110.000 3.000
DMJ H5 C5 C4 108.340 3.000
DMJ H5 C5 N5 108.550 3.000
DMJ C4 C5 N5 110.000 3.000
DMJ C5 C4 H4 108.340 3.000
DMJ C5 C4 O4 109.470 3.000
DMJ C5 C4 C3 111.000 3.000
DMJ H4 C4 O4 109.470 3.000
DMJ H4 C4 C3 108.340 3.000
DMJ O4 C4 C3 109.470 3.000
DMJ C4 O4 HO4 109.470 3.000
DMJ C5 N5 HN5 118.500 3.000
DMJ C5 N5 C1 120.000 3.000
DMJ HN5 N5 C1 118.500 3.000
DMJ N5 C1 H11 109.470 3.000
DMJ N5 C1 H12 109.470 3.000
DMJ N5 C1 C2 110.000 3.000
DMJ H11 C1 H12 107.900 3.000
DMJ H11 C1 C2 109.470 3.000
DMJ H12 C1 C2 109.470 3.000
DMJ C1 C2 H2 108.340 3.000
DMJ C1 C2 O2 109.470 3.000
DMJ C1 C2 C3 111.000 3.000
DMJ H2 C2 O2 109.470 3.000
DMJ H2 C2 C3 108.340 3.000
DMJ O2 C2 C3 109.470 3.000
DMJ C2 O2 HO2 109.470 3.000
DMJ C2 C3 H3 108.340 3.000
DMJ C2 C3 O3 109.470 3.000
DMJ C2 C3 C4 111.000 3.000
DMJ H3 C3 O3 109.470 3.000
DMJ H3 C3 C4 108.340 3.000
DMJ O3 C3 C4 109.470 3.000
DMJ C3 O3 HO3 109.470 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
DMJ var_1 HO6 O6 C6 C5 -179.977 20.000 1
DMJ var_2 O6 C6 C5 N5 59.847 20.000 3
DMJ var_3 C6 C5 C4 O4 60.000 20.000 3
DMJ var_4 C5 C4 C3 C2 60.000 20.000 3
DMJ var_5 C5 C4 O4 HO4 179.743 20.000 1
DMJ var_6 C6 C5 N5 C1 180.000 20.000 3
DMJ var_7 C5 N5 C1 C2 -60.000 20.000 3
DMJ var_8 N5 C1 C2 C3 60.000 20.000 3
DMJ var_9 C1 C2 O2 HO2 -60.055 20.000 1
DMJ var_10 C1 C2 C3 O3 180.000 20.000 3
DMJ var_11 C2 C3 O3 HO3 -59.924 20.000 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
DMJ chir_01 C4 O4 C3 C5 negativ
DMJ chir_02 C3 C4 O3 C2 positiv
DMJ chir_03 C2 C3 O2 C1 positiv
DMJ chir_04 C5 C4 N5 C6 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
DMJ plan-1 N5 0.020
DMJ plan-1 C1 0.000
DMJ plan-1 C5 0.000
DMJ plan-1 HN5 0.000
# ------------------------------------------------------
|
