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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
2HC 2HC '(2E)-3-(2-HYDROXYPHENYL)ACRYLIC ACID' non-polymer 19 12 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2HC
#
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
2HC OXT O OC -0.500 0.000 0.000 0.000
2HC C C C 0.000 -0.897 0.010 0.872
2HC O O OC -0.500 -0.588 0.021 2.085
2HC CA C C1 0.000 -2.260 0.007 0.487
2HC HA H H 0.000 -3.032 0.015 1.238
2HC CB C C1 0.000 -2.593 -0.005 -0.822
2HC HB H H 0.000 -1.822 -0.013 -1.574
2HC CG C CR6 0.000 -4.006 -0.007 -1.220
2HC CD2 C CR6 0.000 -4.357 -0.016 -2.580
2HC OH O OH1 0.000 -3.391 -0.026 -3.533
2HC HOH H H 0.000 -3.165 0.883 -3.771
2HC CE2 C CR16 0.000 -5.695 -0.024 -2.944
2HC HE2 H H 0.000 -5.970 -0.039 -3.991
2HC CZ C CR16 0.000 -6.676 -0.012 -1.973
2HC HZ H H 0.000 -7.720 -0.014 -2.264
2HC CE1 C CR16 0.000 -6.336 0.001 -0.630
2HC HE1 H H 0.000 -7.114 0.010 0.123
2HC CD1 C CR16 0.000 -5.013 0.003 -0.248
2HC HD1 H H 0.000 -4.752 0.012 0.803
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
2HC OXT n/a C START
2HC C OXT CA .
2HC O C . .
2HC CA C CB .
2HC HA CA . .
2HC CB CA CG .
2HC HB CB . .
2HC CG CB CD2 .
2HC CD2 CG CE2 .
2HC OH CD2 HOH .
2HC HOH OH . .
2HC CE2 CD2 CZ .
2HC HE2 CE2 . .
2HC CZ CE2 CE1 .
2HC HZ CZ . .
2HC CE1 CZ CD1 .
2HC HE1 CE1 . .
2HC CD1 CE1 HD1 .
2HC HD1 CD1 . END
2HC CG CD1 . 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
2HC CA C single 1.475 0.020
2HC CB CA double 1.330 0.020
2HC HA CA single 1.077 0.020
2HC O C deloc 1.250 0.020
2HC C OXT deloc 1.250 0.020
2HC CG CB single 1.480 0.020
2HC HB CB single 1.077 0.020
2HC CG CD1 double 1.390 0.020
2HC CD2 CG single 1.487 0.020
2HC CD1 CE1 single 1.390 0.020
2HC HD1 CD1 single 1.083 0.020
2HC CE1 CZ double 1.390 0.020
2HC HE1 CE1 single 1.083 0.020
2HC CZ CE2 single 1.390 0.020
2HC HZ CZ single 1.083 0.020
2HC CE2 CD2 double 1.390 0.020
2HC HE2 CE2 single 1.083 0.020
2HC OH CD2 single 1.362 0.020
2HC HOH OH 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
2HC OXT C O 123.000 3.000
2HC OXT C CA 120.000 3.000
2HC O C CA 120.000 3.000
2HC C CA HA 120.000 3.000
2HC C CA CB 120.000 3.000
2HC HA CA CB 120.000 3.000
2HC CA CB HB 120.000 3.000
2HC CA CB CG 120.000 3.000
2HC HB CB CG 120.000 3.000
2HC CB CG CD2 120.000 3.000
2HC CB CG CD1 120.000 3.000
2HC CD2 CG CD1 120.000 3.000
2HC CG CD2 OH 120.000 3.000
2HC CG CD2 CE2 120.000 3.000
2HC OH CD2 CE2 120.000 3.000
2HC CD2 OH HOH 109.470 3.000
2HC CD2 CE2 HE2 120.000 3.000
2HC CD2 CE2 CZ 120.000 3.000
2HC HE2 CE2 CZ 120.000 3.000
2HC CE2 CZ HZ 120.000 3.000
2HC CE2 CZ CE1 120.000 3.000
2HC HZ CZ CE1 120.000 3.000
2HC CZ CE1 HE1 120.000 3.000
2HC CZ CE1 CD1 120.000 3.000
2HC HE1 CE1 CD1 120.000 3.000
2HC CE1 CD1 HD1 120.000 3.000
2HC CE1 CD1 CG 120.000 3.000
2HC HD1 CD1 CG 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
2HC var_1 OXT C CA CB -0.076 20.000 1
2HC CONST_1 C CA CB CG -179.959 0.000 0
2HC var_2 CA CB CG CD2 179.792 20.000 1
2HC CONST_2 CB CG CD1 CE1 180.000 0.000 0
2HC CONST_3 CB CG CD2 CE2 180.000 0.000 0
2HC var_3 CG CD2 OH HOH -90.586 20.000 1
2HC CONST_4 CG CD2 CE2 CZ 0.000 0.000 0
2HC CONST_5 CD2 CE2 CZ CE1 0.000 0.000 0
2HC CONST_6 CE2 CZ CE1 CD1 0.000 0.000 0
2HC CONST_7 CZ CE1 CD1 CG 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
2HC plan-1 CA 0.020
2HC plan-1 C 0.020
2HC plan-1 CB 0.020
2HC plan-1 HA 0.020
2HC plan-1 CG 0.020
2HC plan-1 HB 0.020
2HC plan-2 C 0.020
2HC plan-2 CA 0.020
2HC plan-2 O 0.020
2HC plan-2 OXT 0.020
2HC plan-2 HA 0.020
2HC plan-3 CG 0.020
2HC plan-3 CB 0.020
2HC plan-3 CD1 0.020
2HC plan-3 CD2 0.020
2HC plan-3 CE1 0.020
2HC plan-3 CZ 0.020
2HC plan-3 CE2 0.020
2HC plan-3 HD1 0.020
2HC plan-3 HE1 0.020
2HC plan-3 HZ 0.020
2HC plan-3 HE2 0.020
2HC plan-3 OH 0.020
2HC plan-3 HB 0.020
# ------------------------------------------------------
|
