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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
3MP 3MP '3-METHYLPYRIDINE ' non-polymer 14 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3MP
#
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
3MP CB C CH3 0.000 0.000 0.000 0.000
3MP HB1 H H 0.000 0.661 -0.500 -0.659
3MP HB2 H H 0.000 0.326 0.999 0.136
3MP HB3 H H 0.000 -0.011 -0.498 0.935
3MP CG C CR6 0.000 -1.388 0.000 -0.585
3MP CD2 C CR16 0.000 -2.495 -0.003 0.240
3MP HD2 H H 0.000 -2.361 -0.010 1.314
3MP NE2 N NRD6 0.000 -3.713 0.002 -0.265
3MP CZ C CR16 0.000 -3.924 0.000 -1.567
3MP HZ H H 0.000 -4.939 -0.001 -1.945
3MP CE1 C CR16 0.000 -2.865 0.000 -2.454
3MP HE1 H H 0.000 -3.044 0.000 -3.522
3MP CD1 C CR16 0.000 -1.570 0.000 -1.960
3MP HD1 H H 0.000 -0.721 -0.001 -2.632
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
3MP CB n/a CG START
3MP HB1 CB . .
3MP HB2 CB . .
3MP HB3 CB . .
3MP CG CB CD2 .
3MP CD2 CG NE2 .
3MP HD2 CD2 . .
3MP NE2 CD2 CZ .
3MP CZ NE2 CE1 .
3MP HZ CZ . .
3MP CE1 CZ CD1 .
3MP HE1 CE1 . .
3MP CD1 CE1 HD1 .
3MP HD1 CD1 . END
3MP CG CD1 . 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
3MP CG CB single 1.506 0.020
3MP HB1 CB single 1.059 0.020
3MP HB2 CB single 1.059 0.020
3MP HB3 CB single 1.059 0.020
3MP CG CD1 double 1.390 0.020
3MP CD2 CG single 1.390 0.020
3MP CD1 CE1 single 1.390 0.020
3MP HD1 CD1 single 1.083 0.020
3MP NE2 CD2 double 1.337 0.020
3MP HD2 CD2 single 1.083 0.020
3MP CE1 CZ double 1.390 0.020
3MP HE1 CE1 single 1.083 0.020
3MP CZ NE2 single 1.337 0.020
3MP HZ CZ 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
3MP HB1 CB HB2 109.470 3.000
3MP HB1 CB HB3 109.470 3.000
3MP HB2 CB HB3 109.470 3.000
3MP HB1 CB CG 109.470 3.000
3MP HB2 CB CG 109.470 3.000
3MP HB3 CB CG 109.470 3.000
3MP CB CG CD2 120.000 3.000
3MP CB CG CD1 120.000 3.000
3MP CD2 CG CD1 120.000 3.000
3MP CG CD2 HD2 120.000 3.000
3MP CG CD2 NE2 120.000 3.000
3MP HD2 CD2 NE2 120.000 3.000
3MP CD2 NE2 CZ 120.000 3.000
3MP NE2 CZ HZ 120.000 3.000
3MP NE2 CZ CE1 120.000 3.000
3MP HZ CZ CE1 120.000 3.000
3MP CZ CE1 HE1 120.000 3.000
3MP CZ CE1 CD1 120.000 3.000
3MP HE1 CE1 CD1 120.000 3.000
3MP CE1 CD1 HD1 120.000 3.000
3MP CE1 CD1 CG 120.000 3.000
3MP HD1 CD1 CG 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
3MP var_1 HB3 CB CG CD2 29.797 20.000 1
3MP CONST_1 CB CG CD1 CE1 180.000 0.000 0
3MP CONST_2 CB CG CD2 NE2 180.000 0.000 0
3MP CONST_3 CG CD2 NE2 CZ 0.000 0.000 0
3MP CONST_4 CD2 NE2 CZ CE1 0.000 0.000 0
3MP CONST_5 NE2 CZ CE1 CD1 0.000 0.000 0
3MP CONST_6 CZ CE1 CD1 CG 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
3MP plan-1 CG 0.020
3MP plan-1 CB 0.020
3MP plan-1 CD1 0.020
3MP plan-1 CD2 0.020
3MP plan-1 CE1 0.020
3MP plan-1 CZ 0.020
3MP plan-1 NE2 0.020
3MP plan-1 HD1 0.020
3MP plan-1 HD2 0.020
3MP plan-1 HE1 0.020
3MP plan-1 HZ 0.020
# ------------------------------------------------------
|
