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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
2MY 2MY '2,6-dimethylphenol ' non-polymer 19 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MY
#
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
2MY O1 O OH1 0.000 0.000 0.000 0.000
2MY HO1 H H 0.000 0.285 -0.176 0.907
2MY C1 C CR6 0.000 -1.220 0.599 0.017
2MY C6 C CR6 0.000 -1.313 1.982 0.068
2MY C8 C CH3 0.000 -0.063 2.822 0.104
2MY H8B H H 0.000 0.716 2.319 -0.407
2MY H8A H H 0.000 -0.250 3.753 -0.366
2MY H8 H H 0.000 0.223 2.986 1.110
2MY C2 C CR6 0.000 -2.373 -0.172 -0.012
2MY C7 C CH3 0.000 -2.274 -1.675 -0.061
2MY H7B H H 0.000 -1.392 -1.987 0.435
2MY H7A H H 0.000 -3.117 -2.100 0.419
2MY H7 H H 0.000 -2.244 -1.994 -1.070
2MY C3 C CR16 0.000 -3.611 0.440 -0.001
2MY H3 H H 0.000 -4.512 -0.161 -0.028
2MY C4 C CR16 0.000 -3.702 1.819 0.045
2MY H4 H H 0.000 -4.674 2.296 0.054
2MY C5 C CR16 0.000 -2.555 2.589 0.078
2MY H5 H H 0.000 -2.629 3.669 0.113
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
2MY O1 n/a C1 START
2MY HO1 O1 . .
2MY C1 O1 C2 .
2MY C6 C1 C8 .
2MY C8 C6 H8 .
2MY H8B C8 . .
2MY H8A C8 . .
2MY H8 C8 . .
2MY C2 C1 C3 .
2MY C7 C2 H7 .
2MY H7B C7 . .
2MY H7A C7 . .
2MY H7 C7 . .
2MY C3 C2 C4 .
2MY H3 C3 . .
2MY C4 C3 C5 .
2MY H4 C4 . .
2MY C5 C4 H5 .
2MY H5 C5 . END
2MY C6 C5 . 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
2MY C8 C6 single 1.506 0.020
2MY C6 C5 double 1.390 0.020
2MY C6 C1 single 1.487 0.020
2MY C5 C4 single 1.390 0.020
2MY C4 C3 double 1.390 0.020
2MY C3 C2 single 1.390 0.020
2MY C7 C2 single 1.506 0.020
2MY C2 C1 double 1.487 0.020
2MY C1 O1 single 1.362 0.020
2MY H8 C8 single 1.059 0.020
2MY H8A C8 single 1.059 0.020
2MY H8B C8 single 1.059 0.020
2MY H5 C5 single 1.083 0.020
2MY H4 C4 single 1.083 0.020
2MY H3 C3 single 1.083 0.020
2MY H7 C7 single 1.059 0.020
2MY H7A C7 single 1.059 0.020
2MY H7B C7 single 1.059 0.020
2MY HO1 O1 single 0.967 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
2MY HO1 O1 C1 109.470 3.000
2MY O1 C1 C6 120.000 3.000
2MY O1 C1 C2 120.000 3.000
2MY C6 C1 C2 120.000 3.000
2MY C1 C6 C8 120.000 3.000
2MY C1 C6 C5 120.000 3.000
2MY C8 C6 C5 120.000 3.000
2MY C6 C8 H8B 109.470 3.000
2MY C6 C8 H8A 109.470 3.000
2MY C6 C8 H8 109.470 3.000
2MY H8B C8 H8A 109.470 3.000
2MY H8B C8 H8 109.470 3.000
2MY H8A C8 H8 109.470 3.000
2MY C1 C2 C7 120.000 3.000
2MY C1 C2 C3 120.000 3.000
2MY C7 C2 C3 120.000 3.000
2MY C2 C7 H7B 109.470 3.000
2MY C2 C7 H7A 109.470 3.000
2MY C2 C7 H7 109.470 3.000
2MY H7B C7 H7A 109.470 3.000
2MY H7B C7 H7 109.470 3.000
2MY H7A C7 H7 109.470 3.000
2MY C2 C3 H3 120.000 3.000
2MY C2 C3 C4 120.000 3.000
2MY H3 C3 C4 120.000 3.000
2MY C3 C4 H4 120.000 3.000
2MY C3 C4 C5 120.000 3.000
2MY H4 C4 C5 120.000 3.000
2MY C4 C5 H5 120.000 3.000
2MY C4 C5 C6 120.000 3.000
2MY H5 C5 C6 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
2MY var_1 HO1 O1 C1 C2 -89.760 20.000 1
2MY CONST_1 O1 C1 C6 C8 0.000 0.000 0
2MY CONST_2 C1 C6 C5 C4 0.000 0.000 0
2MY var_2 C1 C6 C8 H8 -90.251 20.000 1
2MY CONST_3 O1 C1 C2 C3 180.000 0.000 0
2MY var_3 C1 C2 C7 H7 -89.748 20.000 1
2MY CONST_4 C1 C2 C3 C4 0.000 0.000 0
2MY CONST_5 C2 C3 C4 C5 0.000 0.000 0
2MY CONST_6 C3 C4 C5 C6 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
2MY plan-1 C6 0.020
2MY plan-1 C8 0.020
2MY plan-1 C5 0.020
2MY plan-1 C1 0.020
2MY plan-1 C4 0.020
2MY plan-1 C3 0.020
2MY plan-1 C2 0.020
2MY plan-1 H5 0.020
2MY plan-1 H4 0.020
2MY plan-1 H3 0.020
2MY plan-1 C7 0.020
2MY plan-1 O1 0.020
# ------------------------------------------------------
|
