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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
MBD MBD '3-METHYLCATECHOL ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MBD
#
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
MBD OA2 O OH1 0.000 0.000 0.000 0.000
MBD HA2 H H 0.000 0.298 -0.919 0.029
MBD CA2 C CR6 0.000 -1.358 0.033 -0.068
MBD CA3 C CR6 0.000 -1.990 0.042 -1.300
MBD CB3 C CH3 0.000 -1.176 0.009 -2.567
MBD HB33 H H 0.000 -0.270 -0.512 -2.392
MBD HB32 H H 0.000 -1.725 -0.484 -3.327
MBD HB31 H H 0.000 -0.960 1.000 -2.874
MBD CA4 C CR16 0.000 -3.371 0.077 -1.368
MBD HA4 H H 0.000 -3.865 0.080 -2.332
MBD CA5 C CR16 0.000 -4.122 0.106 -0.209
MBD HA5 H H 0.000 -5.203 0.133 -0.266
MBD CA6 C CR16 0.000 -3.496 0.102 1.024
MBD HA6 H H 0.000 -4.087 0.124 1.932
MBD CA1 C CR6 0.000 -2.114 0.068 1.099
MBD OA1 O OH1 0.000 -1.497 0.065 2.311
MBD HA1 H H 0.000 -1.373 -0.847 2.606
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
MBD OA2 n/a CA2 START
MBD HA2 OA2 . .
MBD CA2 OA2 CA3 .
MBD CA3 CA2 CA4 .
MBD CB3 CA3 HB31 .
MBD HB33 CB3 . .
MBD HB32 CB3 . .
MBD HB31 CB3 . .
MBD CA4 CA3 CA5 .
MBD HA4 CA4 . .
MBD CA5 CA4 CA6 .
MBD HA5 CA5 . .
MBD CA6 CA5 CA1 .
MBD HA6 CA6 . .
MBD CA1 CA6 OA1 .
MBD OA1 CA1 HA1 .
MBD HA1 OA1 . END
MBD CA1 CA2 . 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
MBD OA1 CA1 single 1.362 0.020
MBD CA1 CA2 double 1.487 0.020
MBD CA1 CA6 single 1.390 0.020
MBD HA1 OA1 single 0.967 0.020
MBD CA2 OA2 single 1.362 0.020
MBD CA3 CA2 single 1.487 0.020
MBD HA2 OA2 single 0.967 0.020
MBD CB3 CA3 single 1.506 0.020
MBD CA4 CA3 double 1.390 0.020
MBD HB31 CB3 single 1.059 0.020
MBD HB32 CB3 single 1.059 0.020
MBD HB33 CB3 single 1.059 0.020
MBD CA5 CA4 single 1.390 0.020
MBD HA4 CA4 single 1.083 0.020
MBD CA6 CA5 double 1.390 0.020
MBD HA5 CA5 single 1.083 0.020
MBD HA6 CA6 single 1.083 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
MBD HA2 OA2 CA2 109.470 3.000
MBD OA2 CA2 CA3 120.000 3.000
MBD OA2 CA2 CA1 120.000 3.000
MBD CA3 CA2 CA1 120.000 3.000
MBD CA2 CA3 CB3 120.000 3.000
MBD CA2 CA3 CA4 120.000 3.000
MBD CB3 CA3 CA4 120.000 3.000
MBD CA3 CB3 HB33 109.470 3.000
MBD CA3 CB3 HB32 109.470 3.000
MBD CA3 CB3 HB31 109.470 3.000
MBD HB33 CB3 HB32 109.470 3.000
MBD HB33 CB3 HB31 109.470 3.000
MBD HB32 CB3 HB31 109.470 3.000
MBD CA3 CA4 HA4 120.000 3.000
MBD CA3 CA4 CA5 120.000 3.000
MBD HA4 CA4 CA5 120.000 3.000
MBD CA4 CA5 HA5 120.000 3.000
MBD CA4 CA5 CA6 120.000 3.000
MBD HA5 CA5 CA6 120.000 3.000
MBD CA5 CA6 HA6 120.000 3.000
MBD CA5 CA6 CA1 120.000 3.000
MBD HA6 CA6 CA1 120.000 3.000
MBD CA6 CA1 OA1 120.000 3.000
MBD CA6 CA1 CA2 120.000 3.000
MBD OA1 CA1 CA2 120.000 3.000
MBD CA1 OA1 HA1 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
MBD var_1 HA2 OA2 CA2 CA3 -90.474 20.000 1
MBD CONST_1 OA2 CA2 CA3 CA4 180.000 0.000 0
MBD var_2 CA2 CA3 CB3 HB31 -90.226 20.000 1
MBD CONST_2 CA2 CA3 CA4 CA5 0.000 0.000 0
MBD CONST_3 CA3 CA4 CA5 CA6 0.000 0.000 0
MBD CONST_4 CA4 CA5 CA6 CA1 0.000 0.000 0
MBD CONST_5 CA5 CA6 CA1 OA1 180.000 0.000 0
MBD CONST_6 CA6 CA1 CA2 OA2 180.000 0.000 0
MBD var_3 CA6 CA1 OA1 HA1 90.029 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
MBD plan-1 CA1 0.020
MBD plan-1 OA1 0.020
MBD plan-1 CA2 0.020
MBD plan-1 CA6 0.020
MBD plan-1 CA3 0.020
MBD plan-1 CA4 0.020
MBD plan-1 CA5 0.020
MBD plan-1 OA2 0.020
MBD plan-1 CB3 0.020
MBD plan-1 HA4 0.020
MBD plan-1 HA5 0.020
MBD plan-1 HA6 0.020
# ------------------------------------------------------
|
