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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
LG4 LG4 '5-METHYLPYRIDIN-2-AMINE ' non-polymer 16 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LG4
#
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
LG4 N7 N NH2 0.000 0.000 0.000 0.000
LG4 HN71 H H 0.000 0.516 0.876 0.002
LG4 HN72 H H 0.000 0.521 -0.873 -0.001
LG4 C6 C CR6 0.000 -1.390 -0.004 -0.001
LG4 N1 N NRD6 0.000 -2.042 -1.156 -0.002
LG4 C5 C CR16 0.000 -2.083 1.203 0.001
LG4 H5 H H 0.000 -1.548 2.144 0.003
LG4 C4 C CR16 0.000 -3.466 1.183 0.001
LG4 H4 H H 0.000 -4.033 2.106 0.003
LG4 C3 C CR6 0.000 -4.112 -0.045 -0.001
LG4 C8 C CH3 0.000 -5.618 -0.115 -0.001
LG4 H83 H H 0.000 -5.931 -0.995 0.497
LG4 H82 H H 0.000 -6.010 0.732 0.499
LG4 H81 H H 0.000 -5.971 -0.130 -0.999
LG4 C2 C CR16 0.000 -3.362 -1.204 0.004
LG4 H2 H H 0.000 -3.862 -2.165 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
LG4 N7 n/a C6 START
LG4 HN71 N7 . .
LG4 HN72 N7 . .
LG4 C6 N7 C5 .
LG4 N1 C6 . .
LG4 C5 C6 C4 .
LG4 H5 C5 . .
LG4 C4 C5 C3 .
LG4 H4 C4 . .
LG4 C3 C4 C2 .
LG4 C8 C3 H81 .
LG4 H83 C8 . .
LG4 H82 C8 . .
LG4 H81 C8 . .
LG4 C2 C3 H2 .
LG4 H2 C2 . END
LG4 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
LG4 N1 C2 single 1.337 0.020
LG4 N1 C6 double 1.350 0.020
LG4 C2 C3 double 1.390 0.020
LG4 H2 C2 single 1.083 0.020
LG4 C3 C4 single 1.390 0.020
LG4 C8 C3 single 1.506 0.020
LG4 C4 C5 double 1.390 0.020
LG4 H4 C4 single 1.083 0.020
LG4 C5 C6 single 1.390 0.020
LG4 H5 C5 single 1.083 0.020
LG4 C6 N7 single 1.355 0.020
LG4 HN71 N7 single 1.010 0.020
LG4 HN72 N7 single 1.010 0.020
LG4 H81 C8 single 1.059 0.020
LG4 H82 C8 single 1.059 0.020
LG4 H83 C8 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
LG4 HN71 N7 HN72 120.000 3.000
LG4 HN71 N7 C6 120.000 3.000
LG4 HN72 N7 C6 120.000 3.000
LG4 N7 C6 N1 120.000 3.000
LG4 N7 C6 C5 120.000 3.000
LG4 N1 C6 C5 120.000 3.000
LG4 C6 N1 C2 120.000 3.000
LG4 C6 C5 H5 120.000 3.000
LG4 C6 C5 C4 120.000 3.000
LG4 H5 C5 C4 120.000 3.000
LG4 C5 C4 H4 120.000 3.000
LG4 C5 C4 C3 120.000 3.000
LG4 H4 C4 C3 120.000 3.000
LG4 C4 C3 C8 120.000 3.000
LG4 C4 C3 C2 120.000 3.000
LG4 C8 C3 C2 120.000 3.000
LG4 C3 C8 H83 109.470 3.000
LG4 C3 C8 H82 109.470 3.000
LG4 C3 C8 H81 109.470 3.000
LG4 H83 C8 H82 109.470 3.000
LG4 H83 C8 H81 109.470 3.000
LG4 H82 C8 H81 109.470 3.000
LG4 C3 C2 H2 120.000 3.000
LG4 C3 C2 N1 120.000 3.000
LG4 H2 C2 N1 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
LG4 CONST_1 HN72 N7 C6 C5 179.974 0.000 0
LG4 CONST_2 N7 C6 N1 C2 180.000 0.000 0
LG4 CONST_3 C6 N1 C2 C3 0.000 0.000 0
LG4 CONST_4 N7 C6 C5 C4 180.000 0.000 0
LG4 CONST_5 C6 C5 C4 C3 0.000 0.000 0
LG4 CONST_6 C5 C4 C3 C2 0.000 0.000 0
LG4 var_1 C4 C3 C8 H81 90.031 20.000 1
LG4 CONST_7 C4 C3 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
LG4 plan-1 N1 0.020
LG4 plan-1 C2 0.020
LG4 plan-1 C6 0.020
LG4 plan-1 C3 0.020
LG4 plan-1 C4 0.020
LG4 plan-1 C5 0.020
LG4 plan-1 H2 0.020
LG4 plan-1 C8 0.020
LG4 plan-1 H4 0.020
LG4 plan-1 H5 0.020
LG4 plan-1 N7 0.020
LG4 plan-1 HN71 0.020
LG4 plan-1 HN72 0.020
LG4 plan-2 N7 0.020
LG4 plan-2 C6 0.020
LG4 plan-2 HN71 0.020
LG4 plan-2 HN72 0.020
# ------------------------------------------------------
|
