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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
3DM 3DM '2,6-dimethoxyphenol ' non-polymer 21 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3DM
#
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
3DM O1 O OH1 0.000 0.000 0.000 0.000
3DM HO1 H H 0.000 0.288 -0.168 -0.908
3DM C1 C CR6 0.000 -1.227 0.588 -0.015
3DM C6 C CR6 0.000 -2.376 -0.194 0.012
3DM O3 O O2 0.000 -2.275 -1.550 0.055
3DM C8 C CH3 0.000 -3.497 -2.291 0.081
3DM H8B H H 0.000 -4.061 -2.074 -0.789
3DM H8A H H 0.000 -3.282 -3.327 0.113
3DM H8 H H 0.000 -4.056 -2.021 0.940
3DM C5 C CR16 0.000 -3.624 0.410 0.003
3DM H5 H H 0.000 -4.520 -0.199 0.035
3DM C4 C CR16 0.000 -3.728 1.787 -0.046
3DM H4 H H 0.000 -4.704 2.256 -0.059
3DM C3 C CR16 0.000 -2.588 2.568 -0.079
3DM H3 H H 0.000 -2.672 3.647 -0.118
3DM C2 C CR6 0.000 -1.336 1.973 -0.063
3DM O2 O O2 0.000 -0.215 2.743 -0.097
3DM C7 C CH3 0.000 -0.402 4.159 -0.146
3DM H7B H H 0.000 -0.948 4.414 -1.018
3DM H7A H H 0.000 -0.939 4.476 0.710
3DM H7 H H 0.000 0.542 4.640 -0.169
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
3DM O1 n/a C1 START
3DM HO1 O1 . .
3DM C1 O1 C6 .
3DM C6 C1 C5 .
3DM O3 C6 C8 .
3DM C8 O3 H8 .
3DM H8B C8 . .
3DM H8A C8 . .
3DM H8 C8 . .
3DM C5 C6 C4 .
3DM H5 C5 . .
3DM C4 C5 C3 .
3DM H4 C4 . .
3DM C3 C4 C2 .
3DM H3 C3 . .
3DM C2 C3 O2 .
3DM O2 C2 C7 .
3DM C7 O2 H7 .
3DM H7B C7 . .
3DM H7A C7 . .
3DM H7 C7 . END
3DM 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
3DM C1 O1 single 1.362 0.020
3DM HO1 O1 single 0.967 0.020
3DM C1 C2 double 1.487 0.020
3DM C6 C1 single 1.487 0.020
3DM O2 C2 single 1.370 0.020
3DM C2 C3 single 1.390 0.020
3DM C7 O2 single 1.426 0.020
3DM H7 C7 single 1.059 0.020
3DM H7A C7 single 1.059 0.020
3DM H7B C7 single 1.059 0.020
3DM C3 C4 double 1.390 0.020
3DM H3 C3 single 1.083 0.020
3DM C4 C5 single 1.390 0.020
3DM H4 C4 single 1.083 0.020
3DM C5 C6 double 1.390 0.020
3DM H5 C5 single 1.083 0.020
3DM O3 C6 single 1.370 0.020
3DM C8 O3 single 1.426 0.020
3DM H8 C8 single 1.059 0.020
3DM H8A C8 single 1.059 0.020
3DM H8B 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
3DM HO1 O1 C1 109.470 3.000
3DM O1 C1 C6 120.000 3.000
3DM O1 C1 C2 120.000 3.000
3DM C6 C1 C2 120.000 3.000
3DM C1 C6 O3 120.000 3.000
3DM C1 C6 C5 120.000 3.000
3DM O3 C6 C5 120.000 3.000
3DM C6 O3 C8 120.000 3.000
3DM O3 C8 H8B 109.470 3.000
3DM O3 C8 H8A 109.470 3.000
3DM O3 C8 H8 109.470 3.000
3DM H8B C8 H8A 109.470 3.000
3DM H8B C8 H8 109.470 3.000
3DM H8A C8 H8 109.470 3.000
3DM C6 C5 H5 120.000 3.000
3DM C6 C5 C4 120.000 3.000
3DM H5 C5 C4 120.000 3.000
3DM C5 C4 H4 120.000 3.000
3DM C5 C4 C3 120.000 3.000
3DM H4 C4 C3 120.000 3.000
3DM C4 C3 H3 120.000 3.000
3DM C4 C3 C2 120.000 3.000
3DM H3 C3 C2 120.000 3.000
3DM C3 C2 O2 120.000 3.000
3DM C3 C2 C1 120.000 3.000
3DM O2 C2 C1 120.000 3.000
3DM C2 O2 C7 120.000 3.000
3DM O2 C7 H7B 109.470 3.000
3DM O2 C7 H7A 109.470 3.000
3DM O2 C7 H7 109.470 3.000
3DM H7B C7 H7A 109.470 3.000
3DM H7B C7 H7 109.470 3.000
3DM H7A C7 H7 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
3DM var_1 HO1 O1 C1 C6 89.972 20.000 1
3DM CONST_1 O1 C1 C2 C3 180.000 0.000 0
3DM CONST_2 O1 C1 C6 C5 180.000 0.000 0
3DM var_2 C1 C6 O3 C8 -179.998 20.000 1
3DM var_3 C6 O3 C8 H8 -60.043 20.000 1
3DM CONST_3 C1 C6 C5 C4 0.000 0.000 0
3DM CONST_4 C6 C5 C4 C3 0.000 0.000 0
3DM CONST_5 C5 C4 C3 C2 0.000 0.000 0
3DM CONST_6 C4 C3 C2 O2 180.000 0.000 0
3DM var_4 C3 C2 O2 C7 0.085 20.000 1
3DM var_5 C2 O2 C7 H7 179.979 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
3DM plan-1 C1 0.020
3DM plan-1 O1 0.020
3DM plan-1 C2 0.020
3DM plan-1 C6 0.020
3DM plan-1 C3 0.020
3DM plan-1 C4 0.020
3DM plan-1 C5 0.020
3DM plan-1 O2 0.020
3DM plan-1 H3 0.020
3DM plan-1 H4 0.020
3DM plan-1 H5 0.020
3DM plan-1 O3 0.020
# ------------------------------------------------------
|
