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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
AZN AZN 'ALIZARIN RED ' non-polymer 30 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AZN
#
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
AZN O2 O O 0.000 0.000 0.000 0.000
AZN C8 C CR6 0.000 -0.843 0.070 0.874
AZN C4 C CR66 0.000 -2.258 -0.217 0.570
AZN C9 C CR16 0.000 -2.697 -0.291 -0.747
AZN H9 H H 0.000 -1.998 -0.138 -1.560
AZN C13 C CR6 0.000 -4.027 -0.559 -1.021
AZN S1 S ST 0.000 -4.574 -0.653 -2.694
AZN O4 O OS 0.000 -3.415 -0.943 -3.463
AZN O5 O OS 0.000 -5.760 -1.431 -2.670
AZN O6 O OH1 0.000 -5.005 0.746 -3.109
AZN H6 H H 0.000 -5.330 0.872 -3.994
AZN C10 C CR6 0.000 -4.930 -0.756 0.008
AZN O3 O OH1 0.000 -6.231 -1.019 -0.276
AZN H3 H H 0.000 -6.722 -0.188 -0.333
AZN C5 C CR6 0.000 -4.509 -0.684 1.342
AZN O1 O OH1 0.000 -5.396 -0.878 2.349
AZN H1 H H 0.000 -5.423 -1.817 2.577
AZN C6 C CR66 0.000 -0.462 0.444 2.253
AZN C11 C CR16 0.000 0.790 0.992 2.518
AZN H11 H H 0.000 1.496 1.148 1.712
AZN C14 C CR16 0.000 1.129 1.336 3.815
AZN H14 H H 0.000 2.102 1.764 4.021
AZN C12 C CR16 0.000 0.233 1.137 4.851
AZN H12 H H 0.000 0.511 1.409 5.862
AZN C7 C CR16 0.000 -1.014 0.592 4.603
AZN H7 H H 0.000 -1.710 0.439 5.418
AZN C3 C CR66 0.000 -1.372 0.242 3.306
AZN C1 C CR6 0.000 -2.703 -0.338 3.022
AZN C2 C CR66 0.000 -3.173 -0.410 1.626
AZN O O O 0.000 -3.401 -0.746 3.930
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
AZN O2 n/a C8 START
AZN C8 O2 C6 .
AZN C4 C8 C9 .
AZN C9 C4 C13 .
AZN H9 C9 . .
AZN C13 C9 C10 .
AZN S1 C13 O6 .
AZN O4 S1 . .
AZN O5 S1 . .
AZN O6 S1 H6 .
AZN H6 O6 . .
AZN C10 C13 C5 .
AZN O3 C10 H3 .
AZN H3 O3 . .
AZN C5 C10 O1 .
AZN O1 C5 H1 .
AZN H1 O1 . .
AZN C6 C8 C11 .
AZN C11 C6 C14 .
AZN H11 C11 . .
AZN C14 C11 C12 .
AZN H14 C14 . .
AZN C12 C14 C7 .
AZN H12 C12 . .
AZN C7 C12 C3 .
AZN H7 C7 . .
AZN C3 C7 C1 .
AZN C1 C3 O .
AZN C2 C1 . .
AZN O C1 . END
AZN C2 C4 . ADD
AZN C2 C5 . ADD
AZN C3 C6 . 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
AZN C2 C4 double 1.490 0.020
AZN C2 C5 single 1.490 0.020
AZN C2 C1 single 1.490 0.020
AZN C1 C3 single 1.490 0.020
AZN C3 C6 double 1.490 0.020
AZN C3 C7 single 1.390 0.020
AZN C4 C8 single 1.490 0.020
AZN C9 C4 single 1.390 0.020
AZN C5 C10 double 1.487 0.020
AZN O1 C5 single 1.362 0.020
AZN C6 C8 single 1.490 0.020
AZN C8 O2 double 1.250 0.020
AZN C13 C9 double 1.390 0.020
AZN H9 C9 single 1.083 0.020
AZN C10 C13 single 1.487 0.020
AZN O3 C10 single 1.362 0.020
AZN C14 C11 double 1.390 0.020
AZN C11 C6 single 1.390 0.020
AZN H11 C11 single 1.083 0.020
AZN C12 C14 single 1.390 0.020
AZN C7 C12 double 1.390 0.020
AZN H12 C12 single 1.083 0.020
AZN H14 C14 single 1.083 0.020
AZN S1 C13 single 1.595 0.020
AZN O C1 double 1.250 0.020
AZN H7 C7 single 1.083 0.020
AZN O6 S1 single 1.635 0.020
AZN H6 O6 single 0.967 0.020
AZN O4 S1 double 1.436 0.020
AZN H3 O3 single 0.967 0.020
AZN H1 O1 single 0.967 0.020
AZN O5 S1 double 1.436 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
AZN O2 C8 C4 120.000 3.000
AZN O2 C8 C6 120.000 3.000
AZN C4 C8 C6 120.000 3.000
AZN C8 C4 C9 120.000 3.000
AZN C8 C4 C2 120.000 3.000
AZN C9 C4 C2 120.000 3.000
AZN C4 C9 H9 120.000 3.000
AZN C4 C9 C13 120.000 3.000
AZN H9 C9 C13 120.000 3.000
AZN C9 C13 S1 120.000 3.000
AZN C9 C13 C10 120.000 3.000
AZN S1 C13 C10 120.000 3.000
AZN C13 S1 O4 109.500 3.000
AZN C13 S1 O5 109.500 3.000
AZN C13 S1 O6 109.500 3.000
AZN O4 S1 O5 109.500 3.000
AZN O4 S1 O6 109.500 3.000
AZN O5 S1 O6 109.500 3.000
AZN S1 O6 H6 120.000 3.000
AZN C13 C10 O3 120.000 3.000
AZN C13 C10 C5 120.000 3.000
AZN O3 C10 C5 120.000 3.000
AZN C10 O3 H3 109.470 3.000
AZN C10 C5 O1 120.000 3.000
AZN C10 C5 C2 120.000 3.000
AZN O1 C5 C2 120.000 3.000
AZN C5 O1 H1 109.470 3.000
AZN C8 C6 C11 120.000 3.000
AZN C8 C6 C3 120.000 3.000
AZN C11 C6 C3 120.000 3.000
AZN C6 C11 H11 120.000 3.000
AZN C6 C11 C14 120.000 3.000
AZN H11 C11 C14 120.000 3.000
AZN C11 C14 H14 120.000 3.000
AZN C11 C14 C12 120.000 3.000
AZN H14 C14 C12 120.000 3.000
AZN C14 C12 H12 120.000 3.000
AZN C14 C12 C7 120.000 3.000
AZN H12 C12 C7 120.000 3.000
AZN C12 C7 H7 120.000 3.000
AZN C12 C7 C3 120.000 3.000
AZN H7 C7 C3 120.000 3.000
AZN C7 C3 C1 120.000 3.000
AZN C7 C3 C6 120.000 3.000
AZN C1 C3 C6 120.000 3.000
AZN C3 C1 C2 120.000 3.000
AZN C3 C1 O 120.000 3.000
AZN C2 C1 O 120.000 3.000
AZN C1 C2 C4 120.000 3.000
AZN C1 C2 C5 120.000 3.000
AZN C4 C2 C5 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
AZN CONST_1 O2 C8 C4 C9 0.000 0.000 0
AZN CONST_2 C8 C4 C9 C13 180.000 0.000 0
AZN CONST_3 C4 C9 C13 C10 0.000 0.000 0
AZN var_1 C9 C13 S1 O6 -89.996 20.000 1
AZN var_2 C13 S1 O6 H6 -179.982 20.000 1
AZN CONST_4 C9 C13 C10 C5 0.000 0.000 0
AZN var_3 C13 C10 O3 H3 -89.977 20.000 1
AZN CONST_5 C13 C10 C5 O1 180.000 0.000 0
AZN var_4 C10 C5 O1 H1 89.962 20.000 1
AZN CONST_6 O2 C8 C6 C11 0.000 0.000 0
AZN CONST_7 C8 C6 C11 C14 180.000 0.000 0
AZN CONST_8 C6 C11 C14 C12 0.000 0.000 0
AZN CONST_9 C11 C14 C12 C7 0.000 0.000 0
AZN CONST_10 C14 C12 C7 C3 0.000 0.000 0
AZN CONST_11 C12 C7 C3 C1 180.000 0.000 0
AZN CONST_12 C7 C3 C6 C8 180.000 0.000 0
AZN CONST_13 C7 C3 C1 O 0.000 0.000 0
AZN CONST_14 C3 C1 C2 C4 0.000 0.000 0
AZN CONST_15 C1 C2 C4 C8 0.000 0.000 0
AZN CONST_16 C1 C2 C5 C10 180.000 0.000 0
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
AZN chir_01 S1 C13 O6 O4 negativ
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
AZN plan-1 C2 0.020
AZN plan-1 C4 0.020
AZN plan-1 C5 0.020
AZN plan-1 C1 0.020
AZN plan-1 C9 0.020
AZN plan-1 C10 0.020
AZN plan-1 C13 0.020
AZN plan-1 C8 0.020
AZN plan-1 O1 0.020
AZN plan-1 C6 0.020
AZN plan-1 O2 0.020
AZN plan-1 H9 0.020
AZN plan-1 O3 0.020
AZN plan-1 S1 0.020
AZN plan-1 C3 0.020
AZN plan-1 O 0.020
AZN plan-1 C11 0.020
AZN plan-1 C12 0.020
AZN plan-1 C14 0.020
AZN plan-1 C7 0.020
AZN plan-1 H11 0.020
AZN plan-1 H12 0.020
AZN plan-1 H14 0.020
AZN plan-1 H7 0.020
# ------------------------------------------------------
|
