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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
2MZ 2MZ '2-METHYLIMIDAZOLE ' non-polymer 12 6 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MZ
#
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
2MZ C6 C CH3 0.000 0.000 0.000 0.000
2MZ H61 H H 0.000 0.324 0.998 0.143
2MZ H62 H H 0.000 -0.033 -0.498 0.934
2MZ H63 H H 0.000 0.676 -0.501 -0.643
2MZ C2 C CR5 0.000 -1.375 0.001 -0.617
2MZ N3 N NRD5 0.000 -2.503 -0.002 0.038
2MZ C4 C CR15 0.000 -3.521 0.001 -0.834
2MZ H4 H H 0.000 -4.575 0.004 -0.583
2MZ C5 C CR15 0.000 -3.004 0.000 -2.077
2MZ H5 H H 0.000 -3.559 -0.001 -3.007
2MZ N1 N NR15 0.000 -1.642 0.000 -1.940
2MZ HN1 H H 0.000 -0.944 -0.001 -2.711
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
2MZ C6 n/a C2 START
2MZ H61 C6 . .
2MZ H62 C6 . .
2MZ H63 C6 . .
2MZ C2 C6 N3 .
2MZ N3 C2 C4 .
2MZ C4 N3 C5 .
2MZ H4 C4 . .
2MZ C5 C4 N1 .
2MZ H5 C5 . .
2MZ N1 C5 HN1 .
2MZ HN1 N1 . END
2MZ N1 C2 . 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
2MZ N1 C2 single 1.340 0.020
2MZ N1 C5 single 1.350 0.020
2MZ HN1 N1 single 1.040 0.020
2MZ N3 C2 double 1.350 0.020
2MZ C2 C6 single 1.506 0.020
2MZ C4 N3 single 1.350 0.020
2MZ C5 C4 double 1.380 0.020
2MZ H4 C4 single 1.083 0.020
2MZ H5 C5 single 1.083 0.020
2MZ H61 C6 single 1.059 0.020
2MZ H62 C6 single 1.059 0.020
2MZ H63 C6 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
2MZ H61 C6 H62 109.470 3.000
2MZ H61 C6 H63 109.470 3.000
2MZ H62 C6 H63 109.470 3.000
2MZ H61 C6 C2 109.470 3.000
2MZ H62 C6 C2 109.470 3.000
2MZ H63 C6 C2 109.470 3.000
2MZ C6 C2 N3 126.000 3.000
2MZ C6 C2 N1 126.000 3.000
2MZ N3 C2 N1 108.000 3.000
2MZ C2 N3 C4 108.000 3.000
2MZ N3 C4 H4 126.000 3.000
2MZ N3 C4 C5 108.000 3.000
2MZ H4 C4 C5 126.000 3.000
2MZ C4 C5 H5 126.000 3.000
2MZ C4 C5 N1 108.000 3.000
2MZ H5 C5 N1 126.000 3.000
2MZ C5 N1 HN1 126.000 3.000
2MZ C5 N1 C2 108.000 3.000
2MZ HN1 N1 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
2MZ var_1 H63 C6 C2 N3 149.697 20.000 1
2MZ CONST_1 C6 C2 N3 C4 180.000 0.000 0
2MZ CONST_2 C2 N3 C4 C5 0.000 0.000 0
2MZ CONST_3 N3 C4 C5 N1 0.000 0.000 0
2MZ CONST_4 C4 C5 N1 C2 0.000 0.000 0
2MZ CONST_5 C5 N1 C2 C6 180.000 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
2MZ plan-1 N1 0.020
2MZ plan-1 C2 0.020
2MZ plan-1 C5 0.020
2MZ plan-1 HN1 0.020
2MZ plan-1 N3 0.020
2MZ plan-1 C4 0.020
2MZ plan-1 C6 0.020
2MZ plan-1 H4 0.020
2MZ plan-1 H5 0.020
# ------------------------------------------------------
|
