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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
2AC 2AC '2-AMINO-P-CRESOL ' non-polymer 18 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AC
#
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
2AC O O OH1 0.000 0.000 0.000 0.000
2AC HO H H 0.000 0.291 -0.912 -0.135
2AC C2 C CR6 0.000 -1.234 0.001 0.570
2AC C3 C CR16 0.000 -1.363 0.000 1.948
2AC H3 H H 0.000 -0.479 -0.001 2.574
2AC C4 C CR16 0.000 -2.618 0.002 2.527
2AC H4 H H 0.000 -2.716 0.001 3.605
2AC C5 C CR6 0.000 -3.748 0.004 1.731
2AC C8 C CH3 0.000 -5.115 0.006 2.368
2AC H83 H H 0.000 -5.801 -0.493 1.734
2AC H82 H H 0.000 -5.070 -0.493 3.302
2AC H81 H H 0.000 -5.434 1.005 2.517
2AC C6 C CR16 0.000 -3.630 -0.002 0.355
2AC H6 H H 0.000 -4.517 -0.009 -0.266
2AC C1 C CR6 0.000 -2.373 0.002 -0.232
2AC N N NH2 0.000 -2.250 0.003 -1.626
2AC HN2 H H 0.000 -3.075 0.004 -2.222
2AC HN1 H H 0.000 -1.333 0.002 -2.068
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
2AC O n/a C2 START
2AC HO O . .
2AC C2 O C3 .
2AC C3 C2 C4 .
2AC H3 C3 . .
2AC C4 C3 C5 .
2AC H4 C4 . .
2AC C5 C4 C6 .
2AC C8 C5 H81 .
2AC H83 C8 . .
2AC H82 C8 . .
2AC H81 C8 . .
2AC C6 C5 C1 .
2AC H6 C6 . .
2AC C1 C6 N .
2AC N C1 HN1 .
2AC HN2 N . .
2AC HN1 N . END
2AC 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
2AC N C1 single 1.355 0.020
2AC HN1 N single 1.010 0.020
2AC HN2 N single 1.010 0.020
2AC C2 O single 1.362 0.020
2AC HO O single 0.967 0.020
2AC C1 C2 double 1.487 0.020
2AC C1 C6 single 1.390 0.020
2AC C3 C2 single 1.390 0.020
2AC C4 C3 double 1.390 0.020
2AC H3 C3 single 1.083 0.020
2AC C5 C4 single 1.390 0.020
2AC H4 C4 single 1.083 0.020
2AC C6 C5 double 1.390 0.020
2AC C8 C5 single 1.506 0.020
2AC H6 C6 single 1.083 0.020
2AC H81 C8 single 1.059 0.020
2AC H82 C8 single 1.059 0.020
2AC H83 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
2AC HO O C2 109.470 3.000
2AC O C2 C3 120.000 3.000
2AC O C2 C1 120.000 3.000
2AC C3 C2 C1 120.000 3.000
2AC C2 C3 H3 120.000 3.000
2AC C2 C3 C4 120.000 3.000
2AC H3 C3 C4 120.000 3.000
2AC C3 C4 H4 120.000 3.000
2AC C3 C4 C5 120.000 3.000
2AC H4 C4 C5 120.000 3.000
2AC C4 C5 C8 120.000 3.000
2AC C4 C5 C6 120.000 3.000
2AC C8 C5 C6 120.000 3.000
2AC C5 C8 H83 109.470 3.000
2AC C5 C8 H82 109.470 3.000
2AC C5 C8 H81 109.470 3.000
2AC H83 C8 H82 109.470 3.000
2AC H83 C8 H81 109.470 3.000
2AC H82 C8 H81 109.470 3.000
2AC C5 C6 H6 120.000 3.000
2AC C5 C6 C1 120.000 3.000
2AC H6 C6 C1 120.000 3.000
2AC C6 C1 N 120.000 3.000
2AC C6 C1 C2 120.000 3.000
2AC N C1 C2 120.000 3.000
2AC C1 N HN2 120.000 3.000
2AC C1 N HN1 120.000 3.000
2AC HN2 N HN1 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
2AC var_1 HO O C2 C3 89.962 20.000 1
2AC CONST_1 O C2 C3 C4 180.000 0.000 0
2AC CONST_2 C2 C3 C4 C5 0.000 0.000 0
2AC CONST_3 C3 C4 C5 C6 0.000 0.000 0
2AC var_2 C4 C5 C8 H81 90.078 20.000 1
2AC CONST_4 C4 C5 C6 C1 0.000 0.000 0
2AC CONST_5 C5 C6 C1 N 180.000 0.000 0
2AC CONST_6 C6 C1 C2 O 180.000 0.000 0
2AC CONST_7 C6 C1 N HN1 -179.761 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
2AC plan-1 N 0.020
2AC plan-1 C1 0.020
2AC plan-1 HN1 0.020
2AC plan-1 HN2 0.020
2AC plan-2 C1 0.020
2AC plan-2 N 0.020
2AC plan-2 C2 0.020
2AC plan-2 C6 0.020
2AC plan-2 C3 0.020
2AC plan-2 C4 0.020
2AC plan-2 C5 0.020
2AC plan-2 O 0.020
2AC plan-2 H3 0.020
2AC plan-2 H4 0.020
2AC plan-2 C8 0.020
2AC plan-2 H6 0.020
2AC plan-2 HN2 0.020
2AC plan-2 HN1 0.020
# ------------------------------------------------------
|
