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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
2AF 2AF '2-AMINOPHENOL ' non-polymer 15 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2AF
#
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
2AF O O OH1 0.000 0.000 0.000 0.000
2AF HO H H 0.000 0.297 -0.913 0.110
2AF C2 C CR6 0.000 -1.296 0.008 -0.412
2AF C3 C CR16 0.000 -2.319 0.030 0.519
2AF H3 H H 0.000 -2.088 0.041 1.577
2AF C4 C CR16 0.000 -3.636 0.038 0.100
2AF H4 H H 0.000 -4.436 0.050 0.830
2AF C5 C CR16 0.000 -3.936 0.030 -1.250
2AF H5 H H 0.000 -4.969 0.037 -1.574
2AF C6 C CR16 0.000 -2.919 0.013 -2.186
2AF H6 H H 0.000 -3.156 0.006 -3.243
2AF C1 C CR6 0.000 -1.596 0.005 -1.772
2AF N N NH2 0.000 -0.564 -0.013 -2.717
2AF HN2 H H 0.000 0.411 -0.020 -2.425
2AF HN1 H H 0.000 -0.771 -0.019 -3.715
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
2AF O n/a C2 START
2AF HO O . .
2AF C2 O C3 .
2AF C3 C2 C4 .
2AF H3 C3 . .
2AF C4 C3 C5 .
2AF H4 C4 . .
2AF C5 C4 C6 .
2AF H5 C5 . .
2AF C6 C5 C1 .
2AF H6 C6 . .
2AF C1 C6 N .
2AF N C1 HN1 .
2AF HN2 N . .
2AF HN1 N . END
2AF 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
2AF N C1 single 1.355 0.020
2AF HN1 N single 1.010 0.020
2AF HN2 N single 1.010 0.020
2AF C2 O single 1.362 0.020
2AF HO O single 0.967 0.020
2AF C1 C2 double 1.487 0.020
2AF C1 C6 single 1.390 0.020
2AF C3 C2 single 1.390 0.020
2AF C4 C3 double 1.390 0.020
2AF H3 C3 single 1.083 0.020
2AF C5 C4 single 1.390 0.020
2AF H4 C4 single 1.083 0.020
2AF C6 C5 double 1.390 0.020
2AF H5 C5 single 1.083 0.020
2AF H6 C6 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
2AF HO O C2 109.470 3.000
2AF O C2 C3 120.000 3.000
2AF O C2 C1 120.000 3.000
2AF C3 C2 C1 120.000 3.000
2AF C2 C3 H3 120.000 3.000
2AF C2 C3 C4 120.000 3.000
2AF H3 C3 C4 120.000 3.000
2AF C3 C4 H4 120.000 3.000
2AF C3 C4 C5 120.000 3.000
2AF H4 C4 C5 120.000 3.000
2AF C4 C5 H5 120.000 3.000
2AF C4 C5 C6 120.000 3.000
2AF H5 C5 C6 120.000 3.000
2AF C5 C6 H6 120.000 3.000
2AF C5 C6 C1 120.000 3.000
2AF H6 C6 C1 120.000 3.000
2AF C6 C1 N 120.000 3.000
2AF C6 C1 C2 120.000 3.000
2AF N C1 C2 120.000 3.000
2AF C1 N HN2 120.000 3.000
2AF C1 N HN1 120.000 3.000
2AF 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
2AF var_1 HO O C2 C3 89.971 20.000 1
2AF CONST_1 O C2 C3 C4 180.000 0.000 0
2AF CONST_2 C2 C3 C4 C5 0.000 0.000 0
2AF CONST_3 C3 C4 C5 C6 0.000 0.000 0
2AF CONST_4 C4 C5 C6 C1 0.000 0.000 0
2AF CONST_5 C5 C6 C1 N 180.000 0.000 0
2AF CONST_6 C6 C1 C2 O 180.000 0.000 0
2AF CONST_7 C6 C1 N HN1 0.036 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
2AF plan-1 N 0.020
2AF plan-1 C1 0.020
2AF plan-1 HN1 0.020
2AF plan-1 HN2 0.020
2AF plan-2 C1 0.020
2AF plan-2 N 0.020
2AF plan-2 C2 0.020
2AF plan-2 C6 0.020
2AF plan-2 C3 0.020
2AF plan-2 C4 0.020
2AF plan-2 C5 0.020
2AF plan-2 O 0.020
2AF plan-2 H3 0.020
2AF plan-2 H4 0.020
2AF plan-2 H5 0.020
2AF plan-2 H6 0.020
2AF plan-2 HN2 0.020
2AF plan-2 HN1 0.020
# ------------------------------------------------------
|
