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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
ADB ADB '4-[4-AMINO-6-(2,6-DICHLORO-PHENOXY)-' non-polymer 35 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ADB
#
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
ADB N6 N NS 0.000 0.000 0.000 0.000
ADB C17 C CSP 0.000 -1.091 0.314 0.003
ADB C14 C CR6 0.000 -2.467 0.712 0.006
ADB C13 C CR16 0.000 -3.245 0.553 -1.144
ADB H13 H H 0.000 -2.808 0.129 -2.040
ADB C12 C CR16 0.000 -4.566 0.936 -1.139
ADB H12 H H 0.000 -5.169 0.814 -2.030
ADB C15 C CR16 0.000 -3.035 1.259 1.159
ADB H15 H H 0.000 -2.436 1.380 2.053
ADB C16 C CR16 0.000 -4.356 1.645 1.156
ADB H16 H H 0.000 -4.795 2.077 2.047
ADB C11 C CR6 0.000 -5.129 1.480 0.011
ADB N5 N NH1 0.000 -6.468 1.868 0.013
ADB HN5 H H 0.000 -7.018 1.780 0.856
ADB C9 C CR6 0.000 -7.043 2.373 -1.137
ADB N1 N NRD6 0.000 -8.345 2.639 -1.167
ADB N2 N NRD6 0.000 -6.297 2.593 -2.212
ADB C10 C CR6 0.000 -6.851 3.079 -3.318
ADB N4 N NH2 0.000 -6.075 3.308 -4.437
ADB HN42 H H 0.000 -5.081 3.108 -4.423
ADB HN41 H H 0.000 -6.492 3.679 -5.284
ADB N3 N NRD6 0.000 -8.151 3.350 -3.344
ADB C8 C CR6 0.000 -8.899 3.125 -2.271
ADB O7 O O2 0.000 -10.224 3.397 -2.300
ADB C1 C CR6 0.000 -10.499 3.875 -3.543
ADB C6 C CR6 0.000 -10.426 5.237 -3.796
ADB CL6 CL CL 0.000 -9.974 6.333 -2.527
ADB C5 C CR16 0.000 -10.701 5.719 -5.063
ADB H5 H H 0.000 -10.634 6.781 -5.264
ADB C4 C CR16 0.000 -11.061 4.847 -6.072
ADB H4 H H 0.000 -11.281 5.227 -7.062
ADB C3 C CR16 0.000 -11.141 3.491 -5.821
ADB H3 H H 0.000 -11.423 2.809 -6.614
ADB C2 C CR6 0.000 -10.861 3.002 -4.558
ADB CL2 CL CL 0.000 -10.963 1.297 -4.244
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
ADB N6 n/a C17 START
ADB C17 N6 C14 .
ADB C14 C17 C15 .
ADB C13 C14 C12 .
ADB H13 C13 . .
ADB C12 C13 H12 .
ADB H12 C12 . .
ADB C15 C14 C16 .
ADB H15 C15 . .
ADB C16 C15 C11 .
ADB H16 C16 . .
ADB C11 C16 N5 .
ADB N5 C11 C9 .
ADB HN5 N5 . .
ADB C9 N5 N2 .
ADB N1 C9 . .
ADB N2 C9 C10 .
ADB C10 N2 N3 .
ADB N4 C10 HN41 .
ADB HN42 N4 . .
ADB HN41 N4 . .
ADB N3 C10 C8 .
ADB C8 N3 O7 .
ADB O7 C8 C1 .
ADB C1 O7 C6 .
ADB C6 C1 C5 .
ADB CL6 C6 . .
ADB C5 C6 C4 .
ADB H5 C5 . .
ADB C4 C5 C3 .
ADB H4 C4 . .
ADB C3 C4 C2 .
ADB H3 C3 . .
ADB C2 C3 CL2 .
ADB CL2 C2 . END
ADB C1 C2 . ADD
ADB C8 N1 . ADD
ADB C11 C12 . 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
ADB C1 O7 single 1.370 0.020
ADB C1 C2 double 1.487 0.020
ADB C6 C1 single 1.487 0.020
ADB O7 C8 single 1.370 0.020
ADB CL2 C2 single 1.795 0.020
ADB C2 C3 single 1.390 0.020
ADB C3 C4 double 1.390 0.020
ADB H3 C3 single 1.083 0.020
ADB C4 C5 single 1.390 0.020
ADB H4 C4 single 1.083 0.020
ADB C5 C6 double 1.390 0.020
ADB H5 C5 single 1.083 0.020
ADB CL6 C6 single 1.795 0.020
ADB C8 N1 double 1.350 0.020
ADB C8 N3 single 1.350 0.020
ADB N1 C9 single 1.350 0.020
ADB C9 N5 single 1.350 0.020
ADB N2 C9 double 1.350 0.020
ADB N5 C11 single 1.350 0.020
ADB HN5 N5 single 1.010 0.020
ADB C10 N2 single 1.350 0.020
ADB N4 C10 single 1.355 0.020
ADB N3 C10 double 1.350 0.020
ADB HN41 N4 single 1.010 0.020
ADB HN42 N4 single 1.010 0.020
ADB C11 C12 double 1.390 0.020
ADB C11 C16 single 1.390 0.020
ADB C12 C13 single 1.390 0.020
ADB H12 C12 single 1.083 0.020
ADB C13 C14 double 1.390 0.020
ADB H13 C13 single 1.083 0.020
ADB C15 C14 single 1.390 0.020
ADB C14 C17 single 1.285 0.020
ADB C16 C15 double 1.390 0.020
ADB H15 C15 single 1.083 0.020
ADB H16 C16 single 1.083 0.020
ADB C17 N6 triple 1.158 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
ADB N6 C17 C14 180.000 3.000
ADB C17 C14 C13 120.000 3.000
ADB C17 C14 C15 120.000 3.000
ADB C13 C14 C15 120.000 3.000
ADB C14 C13 H13 120.000 3.000
ADB C14 C13 C12 120.000 3.000
ADB H13 C13 C12 120.000 3.000
ADB C13 C12 H12 120.000 3.000
ADB C13 C12 C11 120.000 3.000
ADB H12 C12 C11 120.000 3.000
ADB C14 C15 H15 120.000 3.000
ADB C14 C15 C16 120.000 3.000
ADB H15 C15 C16 120.000 3.000
ADB C15 C16 H16 120.000 3.000
ADB C15 C16 C11 120.000 3.000
ADB H16 C16 C11 120.000 3.000
ADB C16 C11 N5 120.000 3.000
ADB C16 C11 C12 120.000 3.000
ADB N5 C11 C12 120.000 3.000
ADB C11 N5 HN5 120.000 3.000
ADB C11 N5 C9 120.000 3.000
ADB HN5 N5 C9 120.000 3.000
ADB N5 C9 N1 120.000 3.000
ADB N5 C9 N2 120.000 3.000
ADB N1 C9 N2 120.000 3.000
ADB C9 N1 C8 120.000 3.000
ADB C9 N2 C10 120.000 3.000
ADB N2 C10 N4 120.000 3.000
ADB N2 C10 N3 120.000 3.000
ADB N4 C10 N3 120.000 3.000
ADB C10 N4 HN42 120.000 3.000
ADB C10 N4 HN41 120.000 3.000
ADB HN42 N4 HN41 120.000 3.000
ADB C10 N3 C8 120.000 3.000
ADB N3 C8 O7 120.000 3.000
ADB N3 C8 N1 120.000 3.000
ADB O7 C8 N1 120.000 3.000
ADB C8 O7 C1 120.000 3.000
ADB O7 C1 C6 120.000 3.000
ADB O7 C1 C2 120.000 3.000
ADB C6 C1 C2 120.000 3.000
ADB C1 C6 CL6 120.000 3.000
ADB C1 C6 C5 120.000 3.000
ADB CL6 C6 C5 120.000 3.000
ADB C6 C5 H5 120.000 3.000
ADB C6 C5 C4 120.000 3.000
ADB H5 C5 C4 120.000 3.000
ADB C5 C4 H4 120.000 3.000
ADB C5 C4 C3 120.000 3.000
ADB H4 C4 C3 120.000 3.000
ADB C4 C3 H3 120.000 3.000
ADB C4 C3 C2 120.000 3.000
ADB H3 C3 C2 120.000 3.000
ADB C3 C2 CL2 120.000 3.000
ADB C3 C2 C1 120.000 3.000
ADB CL2 C2 C1 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
ADB var_1 N6 C17 C14 C15 -124.631 20.000 1
ADB CONST_1 C17 C14 C13 C12 180.000 0.000 0
ADB CONST_2 C14 C13 C12 C11 0.000 0.000 0
ADB CONST_3 C17 C14 C15 C16 180.000 0.000 0
ADB CONST_4 C14 C15 C16 C11 0.000 0.000 0
ADB CONST_5 C15 C16 C11 N5 180.000 0.000 0
ADB CONST_6 C16 C11 C12 C13 0.000 0.000 0
ADB var_2 C16 C11 N5 C9 146.221 20.000 1
ADB var_3 C11 N5 C9 N2 -5.578 20.000 1
ADB CONST_7 N5 C9 N1 C8 180.000 0.000 0
ADB CONST_8 N5 C9 N2 C10 180.000 0.000 0
ADB CONST_9 C9 N2 C10 N3 0.000 0.000 0
ADB CONST_10 N2 C10 N4 HN41 -179.990 0.000 0
ADB CONST_11 N2 C10 N3 C8 0.000 0.000 0
ADB CONST_12 C10 N3 C8 O7 180.000 0.000 0
ADB CONST_13 N3 C8 N1 C9 0.000 0.000 0
ADB var_4 N3 C8 O7 C1 0.297 20.000 1
ADB var_5 C8 O7 C1 C6 -90.313 20.000 1
ADB CONST_14 O7 C1 C2 C3 180.000 0.000 0
ADB CONST_15 O7 C1 C6 C5 180.000 0.000 0
ADB CONST_16 C1 C6 C5 C4 0.000 0.000 0
ADB CONST_17 C6 C5 C4 C3 0.000 0.000 0
ADB CONST_18 C5 C4 C3 C2 0.000 0.000 0
ADB CONST_19 C4 C3 C2 CL2 180.000 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
ADB plan-1 C1 0.020
ADB plan-1 O7 0.020
ADB plan-1 C2 0.020
ADB plan-1 C6 0.020
ADB plan-1 C3 0.020
ADB plan-1 C4 0.020
ADB plan-1 C5 0.020
ADB plan-1 CL2 0.020
ADB plan-1 H3 0.020
ADB plan-1 H4 0.020
ADB plan-1 H5 0.020
ADB plan-1 CL6 0.020
ADB plan-2 C8 0.020
ADB plan-2 O7 0.020
ADB plan-2 N1 0.020
ADB plan-2 N3 0.020
ADB plan-2 C9 0.020
ADB plan-2 N2 0.020
ADB plan-2 C10 0.020
ADB plan-2 N5 0.020
ADB plan-2 N4 0.020
ADB plan-2 HN5 0.020
ADB plan-2 HN42 0.020
ADB plan-2 HN41 0.020
ADB plan-3 N5 0.020
ADB plan-3 C9 0.020
ADB plan-3 C11 0.020
ADB plan-3 HN5 0.020
ADB plan-4 N4 0.020
ADB plan-4 C10 0.020
ADB plan-4 HN41 0.020
ADB plan-4 HN42 0.020
ADB plan-5 C11 0.020
ADB plan-5 N5 0.020
ADB plan-5 C12 0.020
ADB plan-5 C16 0.020
ADB plan-5 C13 0.020
ADB plan-5 C14 0.020
ADB plan-5 C15 0.020
ADB plan-5 H12 0.020
ADB plan-5 H13 0.020
ADB plan-5 C17 0.020
ADB plan-5 H15 0.020
ADB plan-5 H16 0.020
ADB plan-5 HN5 0.020
# ------------------------------------------------------
|
