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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
2MP 2MP '3,4-DIMETHYLPHENOL ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MP
#
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
2MP O1 O OH1 0.000 0.000 0.000 0.000
2MP HO1 H H 0.000 0.286 -0.912 -0.144
2MP C1 C CR6 0.000 -1.227 0.002 0.585
2MP C6 C CR16 0.000 -2.371 0.011 -0.200
2MP H6 H H 0.000 -2.288 0.020 -1.280
2MP C5 C CR6 0.000 -3.616 0.008 0.398
2MP C8 C CH3 0.000 -4.859 0.018 -0.454
2MP H83 H H 0.000 -5.639 0.514 0.064
2MP H82 H H 0.000 -4.661 0.525 -1.362
2MP H81 H H 0.000 -5.152 -0.978 -0.663
2MP C4 C CR6 0.000 -3.723 0.007 1.775
2MP C7 C CH3 0.000 -5.083 0.009 2.424
2MP H73 H H 0.000 -5.777 -0.484 1.794
2MP H72 H H 0.000 -5.032 -0.495 3.355
2MP H71 H H 0.000 -5.398 1.008 2.581
2MP C3 C CR16 0.000 -2.584 -0.004 2.560
2MP H3 H H 0.000 -2.671 -0.012 3.639
2MP C2 C CR16 0.000 -1.337 -0.005 1.967
2MP H2 H H 0.000 -0.445 -0.011 2.582
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
2MP O1 n/a C1 START
2MP HO1 O1 . .
2MP C1 O1 C6 .
2MP C6 C1 C5 .
2MP H6 C6 . .
2MP C5 C6 C4 .
2MP C8 C5 H81 .
2MP H83 C8 . .
2MP H82 C8 . .
2MP H81 C8 . .
2MP C4 C5 C3 .
2MP C7 C4 H71 .
2MP H73 C7 . .
2MP H72 C7 . .
2MP H71 C7 . .
2MP C3 C4 C2 .
2MP H3 C3 . .
2MP C2 C3 H2 .
2MP H2 C2 . END
2MP C1 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
2MP C1 O1 single 1.362 0.020
2MP HO1 O1 single 0.967 0.020
2MP C1 C2 double 1.390 0.020
2MP C6 C1 single 1.390 0.020
2MP C2 C3 single 1.390 0.020
2MP H2 C2 single 1.083 0.020
2MP C3 C4 double 1.390 0.020
2MP H3 C3 single 1.083 0.020
2MP C4 C5 single 1.487 0.020
2MP C7 C4 single 1.506 0.020
2MP C5 C6 double 1.390 0.020
2MP C8 C5 single 1.506 0.020
2MP H6 C6 single 1.083 0.020
2MP H71 C7 single 1.059 0.020
2MP H72 C7 single 1.059 0.020
2MP H73 C7 single 1.059 0.020
2MP H81 C8 single 1.059 0.020
2MP H82 C8 single 1.059 0.020
2MP 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
2MP HO1 O1 C1 109.470 3.000
2MP O1 C1 C6 120.000 3.000
2MP O1 C1 C2 120.000 3.000
2MP C6 C1 C2 120.000 3.000
2MP C1 C6 H6 120.000 3.000
2MP C1 C6 C5 120.000 3.000
2MP H6 C6 C5 120.000 3.000
2MP C6 C5 C8 120.000 3.000
2MP C6 C5 C4 120.000 3.000
2MP C8 C5 C4 120.000 3.000
2MP C5 C8 H83 109.470 3.000
2MP C5 C8 H82 109.470 3.000
2MP C5 C8 H81 109.470 3.000
2MP H83 C8 H82 109.470 3.000
2MP H83 C8 H81 109.470 3.000
2MP H82 C8 H81 109.470 3.000
2MP C5 C4 C7 120.000 3.000
2MP C5 C4 C3 120.000 3.000
2MP C7 C4 C3 120.000 3.000
2MP C4 C7 H73 109.470 3.000
2MP C4 C7 H72 109.470 3.000
2MP C4 C7 H71 109.470 3.000
2MP H73 C7 H72 109.470 3.000
2MP H73 C7 H71 109.470 3.000
2MP H72 C7 H71 109.470 3.000
2MP C4 C3 H3 120.000 3.000
2MP C4 C3 C2 120.000 3.000
2MP H3 C3 C2 120.000 3.000
2MP C3 C2 H2 120.000 3.000
2MP C3 C2 C1 120.000 3.000
2MP H2 C2 C1 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
2MP var_1 HO1 O1 C1 C6 -89.978 20.000 1
2MP CONST_1 O1 C1 C2 C3 180.000 0.000 0
2MP CONST_2 O1 C1 C6 C5 180.000 0.000 0
2MP CONST_3 C1 C6 C5 C4 0.000 0.000 0
2MP var_2 C6 C5 C8 H81 89.975 20.000 1
2MP CONST_4 C6 C5 C4 C3 0.000 0.000 0
2MP var_3 C5 C4 C7 H71 -90.255 20.000 1
2MP CONST_5 C5 C4 C3 C2 0.000 0.000 0
2MP CONST_6 C4 C3 C2 C1 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
2MP plan-1 C1 0.020
2MP plan-1 O1 0.020
2MP plan-1 C2 0.020
2MP plan-1 C6 0.020
2MP plan-1 C3 0.020
2MP plan-1 C4 0.020
2MP plan-1 C5 0.020
2MP plan-1 H2 0.020
2MP plan-1 H3 0.020
2MP plan-1 C7 0.020
2MP plan-1 C8 0.020
2MP plan-1 H6 0.020
# ------------------------------------------------------
|
