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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
MPI MPI 'IMIDAZO[1,2-A]PYRIDINE ' non-polymer 16 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MPI
#
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
MPI H9 H H 0.000 0.002 0.002 -0.001
MPI C9 C CR15 0.000 -0.873 -0.637 0.000
MPI C8 C CR15 0.000 -0.861 -1.976 0.001
MPI H8 H H 0.000 0.019 -2.607 0.002
MPI N7 N NR15 0.000 -2.165 -2.405 0.001
MPI HN7 H H 0.000 -2.490 -3.393 0.005
MPI C2 C CR56 0.000 -2.963 -1.281 -0.005
MPI N1 N NR56 1.000 -2.165 -0.211 0.000
MPI C6 C CR16 0.000 -2.676 1.023 0.000
MPI H6 H H 0.000 -2.008 1.876 0.000
MPI C5 C CR16 0.000 -4.023 1.229 0.000
MPI H5 H H 0.000 -4.419 2.237 -0.001
MPI C4 C CR16 0.000 -4.888 0.138 0.001
MPI H4 H H 0.000 -5.962 0.283 0.002
MPI C3 C CR16 0.000 -4.350 -1.133 0.001
MPI H3 H H 0.000 -4.995 -2.002 0.006
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
MPI H9 n/a C9 START
MPI C9 H9 N1 .
MPI C8 C9 N7 .
MPI H8 C8 . .
MPI N7 C8 C2 .
MPI HN7 N7 . .
MPI C2 N7 . .
MPI N1 C9 C6 .
MPI C6 N1 C5 .
MPI H6 C6 . .
MPI C5 C6 C4 .
MPI H5 C5 . .
MPI C4 C5 C3 .
MPI H4 C4 . .
MPI C3 C4 H3 .
MPI H3 C3 . END
MPI N1 C2 . ADD
MPI C2 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
MPI N1 C2 single 1.337 0.020
MPI C6 N1 double 1.337 0.020
MPI N1 C9 single 1.337 0.020
MPI C2 C3 double 1.390 0.020
MPI C2 N7 single 1.340 0.020
MPI C3 C4 single 1.390 0.020
MPI H3 C3 single 1.083 0.020
MPI C4 C5 double 1.390 0.020
MPI H4 C4 single 1.083 0.020
MPI C5 C6 single 1.390 0.020
MPI H5 C5 single 1.083 0.020
MPI H6 C6 single 1.083 0.020
MPI N7 C8 single 1.350 0.020
MPI HN7 N7 single 1.040 0.020
MPI C8 C9 double 1.380 0.020
MPI H8 C8 single 1.083 0.020
MPI C9 H9 single 1.083 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
MPI H9 C9 C8 126.000 3.000
MPI H9 C9 N1 108.000 3.000
MPI C8 C9 N1 108.000 3.000
MPI C9 C8 H8 126.000 3.000
MPI C9 C8 N7 108.000 3.000
MPI H8 C8 N7 126.000 3.000
MPI C8 N7 HN7 126.000 3.000
MPI C8 N7 C2 108.000 3.000
MPI HN7 N7 C2 126.000 3.000
MPI N7 C2 N1 108.000 3.000
MPI N7 C2 C3 132.000 3.000
MPI N1 C2 C3 120.000 3.000
MPI C9 N1 C6 132.000 3.000
MPI C9 N1 C2 108.000 3.000
MPI C6 N1 C2 120.000 3.000
MPI N1 C6 H6 120.000 3.000
MPI N1 C6 C5 120.000 3.000
MPI H6 C6 C5 120.000 3.000
MPI C6 C5 H5 120.000 3.000
MPI C6 C5 C4 120.000 3.000
MPI H5 C5 C4 120.000 3.000
MPI C5 C4 H4 120.000 3.000
MPI C5 C4 C3 120.000 3.000
MPI H4 C4 C3 120.000 3.000
MPI C4 C3 H3 120.000 3.000
MPI C4 C3 C2 120.000 3.000
MPI H3 C3 C2 120.000 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
MPI CONST_1 H9 C9 C8 N7 180.000 0.000 0
MPI CONST_2 C9 C8 N7 C2 0.000 0.000 0
MPI CONST_3 C8 N7 C2 N1 0.000 0.000 0
MPI CONST_4 N7 C2 C3 C4 180.000 0.000 0
MPI CONST_5 H9 C9 N1 C6 0.000 0.000 0
MPI CONST_6 C9 N1 C2 N7 0.000 0.000 0
MPI CONST_7 C9 N1 C6 C5 180.000 0.000 0
MPI CONST_8 N1 C6 C5 C4 0.000 0.000 0
MPI CONST_9 C6 C5 C4 C3 0.000 0.000 0
MPI CONST_10 C5 C4 C3 C2 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
MPI plan-1 N1 0.020
MPI plan-1 C2 0.020
MPI plan-1 C6 0.020
MPI plan-1 C9 0.020
MPI plan-1 N7 0.020
MPI plan-1 C8 0.020
MPI plan-1 C3 0.020
MPI plan-1 C4 0.020
MPI plan-1 H3 0.020
MPI plan-1 C5 0.020
MPI plan-1 H4 0.020
MPI plan-1 H5 0.020
MPI plan-1 H6 0.020
MPI plan-1 HN7 0.020
MPI plan-1 H8 0.020
MPI plan-1 H9 0.020
# ------------------------------------------------------
|
