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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
MGX MGX '1-METHYLGUANIDINE ' non-polymer 12 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MGX
#
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
MGX NH2 N N 0.000 0.000 0.000 0.000
MGX HNH2 H H 0.000 0.207 -0.939 0.000
MGX CZ C C 0.000 -1.237 0.412 0.000
MGX NH1 N NH2 0.000 -2.265 -0.501 0.000
MGX HH12 H H 0.000 -3.236 -0.193 0.000
MGX HH11 H H 0.000 -2.074 -1.501 0.000
MGX NE N NH1 0.000 -1.514 1.758 0.000
MGX HNE H H 0.000 -0.758 2.429 0.000
MGX CD C CH3 0.000 -2.903 2.221 0.000
MGX HD3 H H 0.000 -3.399 1.861 0.865
MGX HD2 H H 0.000 -2.926 3.281 -0.001
MGX HD1 H H 0.000 -3.400 1.860 -0.864
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
MGX NH2 n/a CZ START
MGX HNH2 NH2 . .
MGX CZ NH2 NE .
MGX NH1 CZ HH11 .
MGX HH12 NH1 . .
MGX HH11 NH1 . .
MGX NE CZ CD .
MGX HNE NE . .
MGX CD NE HD1 .
MGX HD3 CD . .
MGX HD2 CD . .
MGX HD1 CD . END
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
MGX CD NE single 1.450 0.020
MGX HD1 CD single 1.059 0.020
MGX HD2 CD single 1.059 0.020
MGX HD3 CD single 1.059 0.020
MGX NE CZ single 1.330 0.020
MGX HNE NE single 1.010 0.020
MGX NH1 CZ single 1.332 0.020
MGX CZ NH2 double 1.260 0.020
MGX HH11 NH1 single 1.010 0.020
MGX HH12 NH1 single 1.010 0.020
MGX HNH2 NH2 single 0.954 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
MGX HNH2 NH2 CZ 120.000 3.000
MGX NH2 CZ NH1 120.000 3.000
MGX NH2 CZ NE 120.000 3.000
MGX NH1 CZ NE 120.000 3.000
MGX CZ NH1 HH12 120.000 3.000
MGX CZ NH1 HH11 120.000 3.000
MGX HH12 NH1 HH11 120.000 3.000
MGX CZ NE HNE 120.000 3.000
MGX CZ NE CD 121.500 3.000
MGX HNE NE CD 118.500 3.000
MGX NE CD HD3 109.470 3.000
MGX NE CD HD2 109.470 3.000
MGX NE CD HD1 109.470 3.000
MGX HD3 CD HD2 109.470 3.000
MGX HD3 CD HD1 109.470 3.000
MGX HD2 CD HD1 109.470 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
MGX CONST_1 HNH2 NH2 CZ NE 180.000 0.000 0
MGX CONST_2 NH2 CZ NH1 HH11 0.000 0.000 0
MGX CONST_3 NH2 CZ NE CD 180.000 0.000 0
MGX var_1 CZ NE CD HD1 -59.939 20.000 1
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
MGX plan-1 NE 0.020
MGX plan-1 CD 0.020
MGX plan-1 CZ 0.020
MGX plan-1 HNE 0.020
MGX plan-2 CZ 0.020
MGX plan-2 NE 0.020
MGX plan-2 NH1 0.020
MGX plan-2 NH2 0.020
MGX plan-2 HNH2 0.020
MGX plan-2 HNE 0.020
MGX plan-2 HH12 0.020
MGX plan-2 HH11 0.020
MGX plan-3 NH1 0.020
MGX plan-3 CZ 0.020
MGX plan-3 HH11 0.020
MGX plan-3 HH12 0.020
# ------------------------------------------------------
|
