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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
280 280 '1-methyl-1H-imidazole-5-carbaldehyde' non-polymer 14 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_280
#
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
280 O8 O O 0.000 0.000 0.000 0.000
280 C7 C C1 0.000 -1.047 0.616 0.000
280 H7 H H 0.000 -1.038 1.693 -0.001
280 C6 C CR5 0.000 -2.278 -0.081 0.000
280 N2 N NR5 0.000 -3.547 0.471 0.000
280 C1 C CH3 0.000 -3.875 1.899 -0.002
280 H13 H H 0.000 -3.108 2.432 -0.497
280 H12 H H 0.000 -4.793 2.045 -0.505
280 H11 H H 0.000 -3.958 2.238 0.997
280 C5 C CR15 0.000 -2.457 -1.452 0.003
280 H5 H H 0.000 -1.674 -2.200 0.009
280 N4 N NRD5 0.000 -3.768 -1.685 -0.004
280 C3 C CR15 0.000 -4.421 -0.549 -0.006
280 H3 H H 0.000 -5.499 -0.448 -0.013
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
280 O8 n/a C7 START
280 C7 O8 C6 .
280 H7 C7 . .
280 C6 C7 C5 .
280 N2 C6 C1 .
280 C1 N2 H11 .
280 H13 C1 . .
280 H12 C1 . .
280 H11 C1 . .
280 C5 C6 N4 .
280 H5 C5 . .
280 N4 C5 C3 .
280 C3 N4 H3 .
280 H3 C3 . END
280 N2 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
280 C1 N2 single 1.485 0.020
280 N2 C3 single 1.337 0.020
280 N2 C6 single 1.337 0.020
280 C3 N4 double 1.350 0.020
280 N4 C5 single 1.350 0.020
280 C5 C6 double 1.387 0.020
280 C6 C7 single 1.483 0.020
280 C7 O8 double 1.220 0.020
280 H11 C1 single 1.059 0.020
280 H12 C1 single 1.059 0.020
280 H13 C1 single 1.059 0.020
280 H3 C3 single 1.083 0.020
280 H5 C5 single 1.083 0.020
280 H7 C7 single 1.077 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
280 O8 C7 H7 123.000 3.000
280 O8 C7 C6 120.000 3.000
280 H7 C7 C6 120.000 3.000
280 C7 C6 N2 108.000 3.000
280 C7 C6 C5 108.000 3.000
280 N2 C6 C5 108.000 3.000
280 C6 N2 C1 126.000 3.000
280 C6 N2 C3 108.000 3.000
280 C1 N2 C3 126.000 3.000
280 N2 C1 H13 109.470 3.000
280 N2 C1 H12 109.470 3.000
280 N2 C1 H11 109.470 3.000
280 H13 C1 H12 109.470 3.000
280 H13 C1 H11 109.470 3.000
280 H12 C1 H11 109.470 3.000
280 C6 C5 H5 126.000 3.000
280 C6 C5 N4 108.000 3.000
280 H5 C5 N4 126.000 3.000
280 C5 N4 C3 108.000 3.000
280 N4 C3 H3 126.000 3.000
280 N4 C3 N2 108.000 3.000
280 H3 C3 N2 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
280 var_1 O8 C7 C6 C5 0.102 20.000 1
280 CONST_1 C7 C6 N2 C1 0.000 0.000 0
280 CONST_2 C6 N2 C3 N4 0.000 0.000 0
280 var_2 C6 N2 C1 H11 -90.288 20.000 1
280 CONST_3 C7 C6 C5 N4 180.000 0.000 0
280 CONST_4 C6 C5 N4 C3 0.000 0.000 0
280 CONST_5 C5 N4 C3 N2 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
280 plan-1 N2 0.020
280 plan-1 C1 0.020
280 plan-1 C3 0.020
280 plan-1 C6 0.020
280 plan-1 N4 0.020
280 plan-1 C5 0.020
280 plan-1 H3 0.020
280 plan-1 H5 0.020
280 plan-1 C7 0.020
280 plan-1 H7 0.020
280 plan-2 C7 0.020
280 plan-2 C6 0.020
280 plan-2 O8 0.020
280 plan-2 H7 0.020
# ------------------------------------------------------
|
