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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
MCT MCT '4-METHYLCATECHOL ' non-polymer 17 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MCT
#
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
MCT O4 O OH1 0.000 0.000 0.000 0.000
MCT HO4 H H 0.000 0.285 -0.912 -0.147
MCT C4 C CR6 0.000 -1.234 0.003 0.573
MCT C3 C CR6 0.000 -2.372 0.020 -0.225
MCT O3 O OH1 0.000 -2.255 0.036 -1.579
MCT HO3 H H 0.000 -2.234 -0.872 -1.911
MCT C2 C CR16 0.000 -3.627 0.017 0.363
MCT H2 H H 0.000 -4.515 0.022 -0.256
MCT C5 C CR16 0.000 -1.358 -0.014 1.953
MCT H5 H H 0.000 -0.472 -0.029 2.577
MCT C6 C CR16 0.000 -2.612 -0.011 2.533
MCT H6 H H 0.000 -2.708 -0.023 3.612
MCT C1 C CR6 0.000 -3.744 0.007 1.740
MCT C C CH3 0.000 -5.109 0.008 2.379
MCT H3 H H 0.000 -5.799 -0.478 1.740
MCT H2A H H 0.000 -5.066 -0.503 3.306
MCT H1 H H 0.000 -5.422 1.007 2.542
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
MCT O4 n/a C4 START
MCT HO4 O4 . .
MCT C4 O4 C5 .
MCT C3 C4 C2 .
MCT O3 C3 HO3 .
MCT HO3 O3 . .
MCT C2 C3 H2 .
MCT H2 C2 . .
MCT C5 C4 C6 .
MCT H5 C5 . .
MCT C6 C5 C1 .
MCT H6 C6 . .
MCT C1 C6 C .
MCT C C1 H1 .
MCT H3 C . .
MCT H2A C . .
MCT H1 C . END
MCT 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
MCT C1 C2 double 1.390 0.020
MCT C1 C6 single 1.390 0.020
MCT C C1 single 1.506 0.020
MCT C2 C3 single 1.390 0.020
MCT H2 C2 single 1.083 0.020
MCT O3 C3 single 1.362 0.020
MCT C3 C4 double 1.487 0.020
MCT HO3 O3 single 0.967 0.020
MCT C4 O4 single 1.362 0.020
MCT C5 C4 single 1.390 0.020
MCT HO4 O4 single 0.967 0.020
MCT C6 C5 double 1.390 0.020
MCT H5 C5 single 1.083 0.020
MCT H6 C6 single 1.083 0.020
MCT H1 C single 1.059 0.020
MCT H2A C single 1.059 0.020
MCT H3 C 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
MCT HO4 O4 C4 109.470 3.000
MCT O4 C4 C3 120.000 3.000
MCT O4 C4 C5 120.000 3.000
MCT C3 C4 C5 120.000 3.000
MCT C4 C3 O3 120.000 3.000
MCT C4 C3 C2 120.000 3.000
MCT O3 C3 C2 120.000 3.000
MCT C3 O3 HO3 109.470 3.000
MCT C3 C2 H2 120.000 3.000
MCT C3 C2 C1 120.000 3.000
MCT H2 C2 C1 120.000 3.000
MCT C4 C5 H5 120.000 3.000
MCT C4 C5 C6 120.000 3.000
MCT H5 C5 C6 120.000 3.000
MCT C5 C6 H6 120.000 3.000
MCT C5 C6 C1 120.000 3.000
MCT H6 C6 C1 120.000 3.000
MCT C6 C1 C 120.000 3.000
MCT C6 C1 C2 120.000 3.000
MCT C C1 C2 120.000 3.000
MCT C1 C H3 109.470 3.000
MCT C1 C H2A 109.470 3.000
MCT C1 C H1 109.470 3.000
MCT H3 C H2A 109.470 3.000
MCT H3 C H1 109.470 3.000
MCT H2A C H1 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
MCT var_1 HO4 O4 C4 C5 89.962 20.000 1
MCT CONST_1 O4 C4 C3 C2 180.000 0.000 0
MCT var_2 C4 C3 O3 HO3 90.035 20.000 1
MCT CONST_2 C4 C3 C2 C1 0.000 0.000 0
MCT CONST_3 O4 C4 C5 C6 180.000 0.000 0
MCT CONST_4 C4 C5 C6 C1 0.000 0.000 0
MCT CONST_5 C5 C6 C1 C 180.000 0.000 0
MCT CONST_6 C6 C1 C2 C3 0.000 0.000 0
MCT var_3 C6 C1 C H1 90.044 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
MCT plan-1 C1 0.020
MCT plan-1 C2 0.020
MCT plan-1 C6 0.020
MCT plan-1 C 0.020
MCT plan-1 C3 0.020
MCT plan-1 C4 0.020
MCT plan-1 C5 0.020
MCT plan-1 H2 0.020
MCT plan-1 O3 0.020
MCT plan-1 O4 0.020
MCT plan-1 H5 0.020
MCT plan-1 H6 0.020
# ------------------------------------------------------
|
