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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
2MB 2MB '2-METHYL BUT-2-ENE ' non-polymer 15 5 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2MB
#
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
2MB "C2'" C CH3 0.000 0.000 0.000 0.000
2MB "H2'1" H H 0.000 -0.331 0.000 -1.007
2MB "H2'2" H H 0.000 0.586 0.865 0.178
2MB "H2'3" H H 0.000 0.586 -0.865 0.178
2MB C2 C C 0.000 -1.191 0.000 0.922
2MB C1 C CH3 0.000 -0.988 0.000 2.415
2MB H1C3 H H 0.000 -1.435 0.865 2.834
2MB H1C2 H H 0.000 -1.435 -0.865 2.834
2MB H1C1 H H 0.000 0.049 0.000 2.632
2MB C3 C C1 0.000 -2.403 0.000 0.426
2MB H3 H H 0.000 -3.255 0.000 1.085
2MB C4 C CH3 0.000 -2.605 0.000 -1.067
2MB H4C3 H H 0.000 -2.157 0.865 -1.483
2MB H4C2 H H 0.000 -2.157 -0.865 -1.483
2MB H4C1 H H 0.000 -3.642 0.000 -1.283
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
2MB "C2'" n/a C2 START
2MB "H2'1" "C2'" . .
2MB "H2'2" "C2'" . .
2MB "H2'3" "C2'" . .
2MB C2 "C2'" C3 .
2MB C1 C2 H1C1 .
2MB H1C3 C1 . .
2MB H1C2 C1 . .
2MB H1C1 C1 . .
2MB C3 C2 C4 .
2MB H3 C3 . .
2MB C4 C3 H4C1 .
2MB H4C3 C4 . .
2MB H4C2 C4 . .
2MB H4C1 C4 . END
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
2MB C4 C3 single 1.510 0.020
2MB H4C1 C4 single 1.059 0.020
2MB H4C2 C4 single 1.059 0.020
2MB H4C3 C4 single 1.059 0.020
2MB C3 C2 double 1.340 0.020
2MB H3 C3 single 1.077 0.020
2MB C1 C2 single 1.500 0.020
2MB C2 "C2'" single 1.500 0.020
2MB H1C1 C1 single 1.059 0.020
2MB H1C2 C1 single 1.059 0.020
2MB H1C3 C1 single 1.059 0.020
2MB "H2'1" "C2'" single 1.059 0.020
2MB "H2'2" "C2'" single 1.059 0.020
2MB "H2'3" "C2'" 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
2MB "H2'1" "C2'" "H2'2" 109.470 3.000
2MB "H2'1" "C2'" "H2'3" 109.470 3.000
2MB "H2'2" "C2'" "H2'3" 109.470 3.000
2MB "H2'1" "C2'" C2 109.470 3.000
2MB "H2'2" "C2'" C2 109.470 3.000
2MB "H2'3" "C2'" C2 109.470 3.000
2MB "C2'" C2 C1 120.000 3.000
2MB "C2'" C2 C3 120.000 3.000
2MB C1 C2 C3 120.000 3.000
2MB C2 C1 H1C3 109.470 3.000
2MB C2 C1 H1C2 109.470 3.000
2MB C2 C1 H1C1 109.470 3.000
2MB H1C3 C1 H1C2 109.470 3.000
2MB H1C3 C1 H1C1 109.470 3.000
2MB H1C2 C1 H1C1 109.470 3.000
2MB C2 C3 H3 120.000 3.000
2MB C2 C3 C4 120.500 3.000
2MB H3 C3 C4 120.000 3.000
2MB C3 C4 H4C3 109.470 3.000
2MB C3 C4 H4C2 109.470 3.000
2MB C3 C4 H4C1 109.470 3.000
2MB H4C3 C4 H4C2 109.470 3.000
2MB H4C3 C4 H4C1 109.470 3.000
2MB H4C2 C4 H4C1 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
2MB var_1 "H2'3" "C2'" C2 C3 -119.992 20.000 1
2MB var_2 "C2'" C2 C1 H1C1 0.000 20.000 1
2MB CONST_1 "C2'" C2 C3 C4 0.000 0.000 0
2MB var_3 C2 C3 C4 H4C1 180.000 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
2MB plan-1 C3 0.020
2MB plan-1 C4 0.020
2MB plan-1 C2 0.020
2MB plan-1 H3 0.020
2MB plan-1 C1 0.020
2MB plan-1 "C2'" 0.020
# ------------------------------------------------------
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