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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
DMD DMD '5,6-DIMETHYLBENZIMIDAZOLE ' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DMD
#
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
DMD C9 C CH3 0.000 0.000 0.000 0.000
DMD H91 H H 0.000 0.330 -0.998 0.128
DMD H92 H H 0.000 0.634 0.496 -0.688
DMD H93 H H 0.000 0.028 0.503 0.931
DMD C6 C CR6 0.000 -1.411 -0.002 -0.529
DMD C7 C CR16 0.000 -2.461 0.002 0.345
DMD H71 H H 0.000 -2.278 0.006 1.413
DMD C7A C CR56 0.000 -3.771 0.001 -0.140
DMD N1 N NRD5 0.000 -4.990 -0.001 0.457
DMD C2 C CR15 0.000 -5.921 -0.001 -0.452
DMD H21 H H 0.000 -6.985 -0.001 -0.250
DMD C5 C CR6 0.000 -1.631 0.001 -1.898
DMD C8 C CH3 0.000 -0.457 0.002 -2.844
DMD H83 H H 0.000 0.361 -0.496 -2.391
DMD H82 H H 0.000 -0.724 -0.499 -3.738
DMD H81 H H 0.000 -0.184 1.000 -3.067
DMD C4 C CR16 0.000 -2.916 0.000 -2.400
DMD H41 H H 0.000 -3.082 -0.001 -3.470
DMD C3A C CR56 0.000 -3.993 0.000 -1.527
DMD N3 N NR15 0.000 -5.364 -0.002 -1.692
DMD HN31 H H 0.000 -5.875 -0.003 -2.598
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
DMD C9 n/a C6 START
DMD H91 C9 . .
DMD H92 C9 . .
DMD H93 C9 . .
DMD C6 C9 C5 .
DMD C7 C6 C7A .
DMD H71 C7 . .
DMD C7A C7 N1 .
DMD N1 C7A C2 .
DMD C2 N1 H21 .
DMD H21 C2 . .
DMD C5 C6 C4 .
DMD C8 C5 H81 .
DMD H83 C8 . .
DMD H82 C8 . .
DMD H81 C8 . .
DMD C4 C5 C3A .
DMD H41 C4 . .
DMD C3A C4 N3 .
DMD N3 C3A HN31 .
DMD HN31 N3 . END
DMD N3 C2 . ADD
DMD C7A C3A . 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
DMD N3 C2 single 1.350 0.020
DMD N3 C3A single 1.340 0.020
DMD HN31 N3 single 1.040 0.020
DMD C2 N1 double 1.350 0.020
DMD N1 C7A single 1.350 0.020
DMD H21 C2 single 1.083 0.020
DMD C7A C3A double 1.490 0.020
DMD C7A C7 single 1.390 0.020
DMD C3A C4 single 1.390 0.020
DMD C4 C5 double 1.390 0.020
DMD H41 C4 single 1.083 0.020
DMD C5 C6 single 1.487 0.020
DMD C8 C5 single 1.506 0.020
DMD C7 C6 double 1.390 0.020
DMD C6 C9 single 1.506 0.020
DMD H71 C7 single 1.083 0.020
DMD H81 C8 single 1.059 0.020
DMD H82 C8 single 1.059 0.020
DMD H83 C8 single 1.059 0.020
DMD H91 C9 single 1.059 0.020
DMD H92 C9 single 1.059 0.020
DMD H93 C9 single 1.059 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
DMD H91 C9 H92 109.470 3.000
DMD H91 C9 H93 109.470 3.000
DMD H92 C9 H93 109.470 3.000
DMD H91 C9 C6 109.470 3.000
DMD H92 C9 C6 109.470 3.000
DMD H93 C9 C6 109.470 3.000
DMD C9 C6 C7 120.000 3.000
DMD C9 C6 C5 120.000 3.000
DMD C7 C6 C5 120.000 3.000
DMD C6 C7 H71 120.000 3.000
DMD C6 C7 C7A 120.000 3.000
DMD H71 C7 C7A 120.000 3.000
DMD C7 C7A N1 132.000 3.000
DMD C7 C7A C3A 120.000 3.000
DMD N1 C7A C3A 108.000 3.000
DMD C7A N1 C2 108.000 3.000
DMD N1 C2 H21 126.000 3.000
DMD N1 C2 N3 108.000 3.000
DMD H21 C2 N3 126.000 3.000
DMD C6 C5 C8 120.000 3.000
DMD C6 C5 C4 120.000 3.000
DMD C8 C5 C4 120.000 3.000
DMD C5 C8 H83 109.470 3.000
DMD C5 C8 H82 109.470 3.000
DMD C5 C8 H81 109.470 3.000
DMD H83 C8 H82 109.470 3.000
DMD H83 C8 H81 109.470 3.000
DMD H82 C8 H81 109.470 3.000
DMD C5 C4 H41 120.000 3.000
DMD C5 C4 C3A 120.000 3.000
DMD H41 C4 C3A 120.000 3.000
DMD C4 C3A N3 132.000 3.000
DMD C4 C3A C7A 120.000 3.000
DMD N3 C3A C7A 108.000 3.000
DMD C3A N3 HN31 126.000 3.000
DMD C3A N3 C2 108.000 3.000
DMD HN31 N3 C2 126.000 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
DMD var_1 H93 C9 C6 C5 149.587 20.000 1
DMD CONST_1 C9 C6 C7 C7A 180.000 0.000 0
DMD CONST_2 C6 C7 C7A N1 180.000 0.000 0
DMD CONST_3 C7 C7A C3A C4 0.000 0.000 0
DMD CONST_4 C7 C7A N1 C2 180.000 0.000 0
DMD CONST_5 C7A N1 C2 N3 0.000 0.000 0
DMD CONST_6 C9 C6 C5 C4 180.000 0.000 0
DMD var_2 C6 C5 C8 H81 -90.247 20.000 1
DMD CONST_7 C6 C5 C4 C3A 0.000 0.000 0
DMD CONST_8 C5 C4 C3A N3 180.000 0.000 0
DMD CONST_9 C4 C3A N3 C2 180.000 0.000 0
DMD CONST_10 C3A N3 C2 N1 0.000 0.000 0
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
DMD plan-1 N3 0.020
DMD plan-1 C2 0.020
DMD plan-1 C3A 0.020
DMD plan-1 HN31 0.020
DMD plan-1 N1 0.020
DMD plan-1 C7A 0.020
DMD plan-1 H21 0.020
DMD plan-1 C7 0.020
DMD plan-1 C4 0.020
DMD plan-1 C5 0.020
DMD plan-1 C6 0.020
DMD plan-1 H41 0.020
DMD plan-1 C8 0.020
DMD plan-1 C9 0.020
DMD plan-1 H71 0.020
# ------------------------------------------------------
|
