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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
AC9 AC9 'TRISACETYLACETONATOCHROMIUM(III) ' non-polymer 43 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC9
#
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
AC9 C15 C CH3 0.000 0.000 0.000 0.000
AC9 H151 H H 0.000 -0.450 0.871 -0.399
AC9 H152 H H 0.000 -0.751 -0.695 0.271
AC9 H153 H H 0.000 0.571 0.255 0.854
AC9 C13 C C 0.000 0.893 -0.611 -1.029
AC9 C12 C C1 0.000 1.555 -1.810 -0.796
AC9 H12 H H 0.000 1.452 -2.246 0.183
AC9 C11 C C 0.000 2.325 -2.484 -1.700
AC9 C14 C CH3 0.000 2.921 -3.821 -1.306
AC9 H143 H H 0.000 2.371 -4.605 -1.760
AC9 H142 H H 0.000 3.931 -3.870 -1.627
AC9 H141 H H 0.000 2.884 -3.932 -0.252
AC9 O5 O O2 0.000 2.627 -2.093 -2.856
AC9 O6 O O2 0.000 0.965 0.048 -2.129
AC9 CR CR CR 0.000 2.074 -0.422 -3.673
AC9 O4 O O2 0.000 3.558 0.478 -2.856
AC9 C8 C C 0.000 4.727 0.538 -3.281
AC9 C10 C CH3 0.000 5.742 1.211 -2.369
AC9 H103 H H 0.000 6.389 0.481 -1.952
AC9 H102 H H 0.000 6.317 1.908 -2.925
AC9 H101 H H 0.000 5.239 1.720 -1.586
AC9 C7 C C1 0.000 5.179 -0.024 -4.460
AC9 H7 H H 0.000 6.243 -0.015 -4.625
AC9 C6 C C 0.000 4.353 -0.631 -5.511
AC9 C9 C CH3 0.000 4.930 -1.105 -6.727
AC9 H93 H H 0.000 4.153 -1.346 -7.396
AC9 H92 H H 0.000 5.537 -0.343 -7.129
AC9 H91 H H 0.000 5.508 -1.959 -6.513
AC9 O3 O O2 0.000 3.149 -0.855 -5.244
AC9 O2 O O2 0.000 1.536 1.256 -4.543
AC9 C3 C C 0.000 0.451 1.485 -5.180
AC9 C5 C CH3 0.000 0.318 2.879 -5.722
AC9 H53 H H 0.000 1.045 3.504 -5.272
AC9 H52 H H 0.000 0.464 2.865 -6.771
AC9 H51 H H 0.000 -0.650 3.251 -5.506
AC9 C2 C C1 0.000 -0.545 0.544 -5.383
AC9 H2 H H 0.000 -1.457 0.887 -5.842
AC9 C1 C C 0.000 -0.476 -0.793 -5.051
AC9 O1 O O2 0.000 0.512 -1.316 -4.448
AC9 C4 C CH3 0.000 -1.601 -1.723 -5.395
AC9 H43 H H 0.000 -2.410 -1.166 -5.790
AC9 H42 H H 0.000 -1.270 -2.425 -6.115
AC9 H41 H H 0.000 -1.916 -2.234 -4.522
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
AC9 C15 n/a C13 START
AC9 H151 C15 . .
AC9 H152 C15 . .
AC9 H153 C15 . .
AC9 C13 C15 O6 .
AC9 C12 C13 C11 .
AC9 H12 C12 . .
AC9 C11 C12 O5 .
AC9 C14 C11 H141 .
AC9 H143 C14 . .
AC9 H142 C14 . .
AC9 H141 C14 . .
AC9 O5 C11 . .
AC9 O6 C13 CR .
AC9 CR O6 O2 .
AC9 O4 CR C8 .
AC9 C8 O4 C7 .
AC9 C10 C8 H101 .
AC9 H103 C10 . .
AC9 H102 C10 . .
AC9 H101 C10 . .
AC9 C7 C8 C6 .
AC9 H7 C7 . .
AC9 C6 C7 O3 .
AC9 C9 C6 H91 .
AC9 H93 C9 . .
AC9 H92 C9 . .
AC9 H91 C9 . .
AC9 O3 C6 . .
AC9 O2 CR C3 .
AC9 C3 O2 C2 .
AC9 C5 C3 H51 .
AC9 H53 C5 . .
AC9 H52 C5 . .
AC9 H51 C5 . .
AC9 C2 C3 C1 .
AC9 H2 C2 . .
AC9 C1 C2 C4 .
AC9 O1 C1 . .
AC9 C4 C1 H41 .
AC9 H43 C4 . .
AC9 H42 C4 . .
AC9 H41 C4 . END
AC9 CR O1 . ADD
AC9 CR O3 . ADD
AC9 CR O5 . 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
AC9 CR O1 single 1.961 0.020
AC9 O2 CR single 1.965 0.020
AC9 CR O3 single 1.952 0.020
AC9 O4 CR single 1.918 0.020
AC9 CR O5 single 1.941 0.020
AC9 CR O6 single 1.959 0.020
AC9 O1 C1 double 1.454 0.020
AC9 C3 O2 single 1.454 0.020
AC9 O3 C6 double 1.454 0.020
AC9 C8 O4 single 1.454 0.020
AC9 O5 C11 double 1.454 0.020
AC9 O6 C13 single 1.454 0.020
AC9 C1 C2 single 1.475 0.020
AC9 C4 C1 single 1.500 0.020
AC9 C2 C3 double 1.340 0.020
AC9 H2 C2 single 1.077 0.020
AC9 C5 C3 single 1.500 0.020
AC9 H41 C4 single 1.059 0.020
AC9 H42 C4 single 1.059 0.020
AC9 H43 C4 single 1.059 0.020
AC9 H51 C5 single 1.059 0.020
AC9 H52 C5 single 1.059 0.020
AC9 H53 C5 single 1.059 0.020
AC9 C6 C7 single 1.475 0.020
AC9 C9 C6 single 1.500 0.020
AC9 C7 C8 double 1.340 0.020
AC9 H7 C7 single 1.077 0.020
AC9 C10 C8 single 1.500 0.020
AC9 H91 C9 single 1.059 0.020
AC9 H92 C9 single 1.059 0.020
AC9 H93 C9 single 1.059 0.020
AC9 H101 C10 single 1.059 0.020
AC9 H102 C10 single 1.059 0.020
AC9 H103 C10 single 1.059 0.020
AC9 C11 C12 single 1.475 0.020
AC9 C14 C11 single 1.500 0.020
AC9 C12 C13 double 1.340 0.020
AC9 H12 C12 single 1.077 0.020
AC9 C13 C15 single 1.500 0.020
AC9 H141 C14 single 1.059 0.020
AC9 H142 C14 single 1.059 0.020
AC9 H143 C14 single 1.059 0.020
AC9 H151 C15 single 1.059 0.020
AC9 H152 C15 single 1.059 0.020
AC9 H153 C15 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
AC9 H151 C15 H152 109.470 3.000
AC9 H151 C15 H153 109.470 3.000
AC9 H152 C15 H153 109.470 3.000
AC9 H151 C15 C13 109.470 3.000
AC9 H152 C15 C13 109.470 3.000
AC9 H153 C15 C13 109.470 3.000
AC9 C15 C13 C12 120.000 3.000
AC9 C15 C13 O6 120.000 3.000
AC9 C12 C13 O6 120.000 3.000
AC9 C13 C12 H12 120.000 3.000
AC9 C13 C12 C11 120.000 3.000
AC9 H12 C12 C11 120.000 3.000
AC9 C12 C11 C14 120.000 3.000
AC9 C12 C11 O5 120.000 3.000
AC9 C14 C11 O5 120.000 3.000
AC9 C11 C14 H143 109.470 3.000
AC9 C11 C14 H142 109.470 3.000
AC9 C11 C14 H141 109.470 3.000
AC9 H143 C14 H142 109.470 3.000
AC9 H143 C14 H141 109.470 3.000
AC9 H142 C14 H141 109.470 3.000
AC9 C11 O5 CR 120.000 3.000
AC9 C13 O6 CR 120.000 3.000
AC9 O6 CR O4 90.000 3.000
AC9 O6 CR O2 90.000 3.000
AC9 O6 CR O1 90.000 3.000
AC9 O6 CR O3 180.000 3.000
AC9 O6 CR O5 90.000 3.000
AC9 O4 CR O2 90.000 3.000
AC9 O1 CR O3 90.000 3.000
AC9 O1 CR O5 90.000 3.000
AC9 O3 CR O5 90.000 3.000
AC9 O4 CR O1 180.000 3.000
AC9 O2 CR O1 90.000 3.000
AC9 O4 CR O3 90.000 3.000
AC9 O2 CR O3 90.000 3.000
AC9 O4 CR O5 90.000 3.000
AC9 O2 CR O5 180.000 3.000
AC9 CR O4 C8 120.000 3.000
AC9 O4 C8 C10 120.000 3.000
AC9 O4 C8 C7 120.000 3.000
AC9 C10 C8 C7 120.000 3.000
AC9 C8 C10 H103 109.470 3.000
AC9 C8 C10 H102 109.470 3.000
AC9 C8 C10 H101 109.470 3.000
AC9 H103 C10 H102 109.470 3.000
AC9 H103 C10 H101 109.470 3.000
AC9 H102 C10 H101 109.470 3.000
AC9 C8 C7 H7 120.000 3.000
AC9 C8 C7 C6 120.000 3.000
AC9 H7 C7 C6 120.000 3.000
AC9 C7 C6 C9 120.000 3.000
AC9 C7 C6 O3 120.000 3.000
AC9 C9 C6 O3 120.000 3.000
AC9 C6 C9 H93 109.470 3.000
AC9 C6 C9 H92 109.470 3.000
AC9 C6 C9 H91 109.470 3.000
AC9 H93 C9 H92 109.470 3.000
AC9 H93 C9 H91 109.470 3.000
AC9 H92 C9 H91 109.470 3.000
AC9 C6 O3 CR 120.000 3.000
AC9 CR O2 C3 120.000 3.000
AC9 O2 C3 C5 120.000 3.000
AC9 O2 C3 C2 120.000 3.000
AC9 C5 C3 C2 120.000 3.000
AC9 C3 C5 H53 109.470 3.000
AC9 C3 C5 H52 109.470 3.000
AC9 C3 C5 H51 109.470 3.000
AC9 H53 C5 H52 109.470 3.000
AC9 H53 C5 H51 109.470 3.000
AC9 H52 C5 H51 109.470 3.000
AC9 C3 C2 H2 120.000 3.000
AC9 C3 C2 C1 120.000 3.000
AC9 H2 C2 C1 120.000 3.000
AC9 C2 C1 O1 120.000 3.000
AC9 C2 C1 C4 120.000 3.000
AC9 O1 C1 C4 120.000 3.000
AC9 C1 O1 CR 120.000 3.000
AC9 C1 C4 H43 109.470 3.000
AC9 C1 C4 H42 109.470 3.000
AC9 C1 C4 H41 109.470 3.000
AC9 H43 C4 H42 109.470 3.000
AC9 H43 C4 H41 109.470 3.000
AC9 H42 C4 H41 109.470 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
AC9 var_1 H153 C15 C13 O6 -117.733 20.000 1
AC9 var_2 C15 C13 C12 C11 180.000 20.000 1
AC9 var_3 C13 C12 C11 O5 0.000 20.000 1
AC9 var_4 C12 C11 C14 H141 -16.484 20.000 1
AC9 var_5 C12 C11 O5 CR 0.000 20.000 1
AC9 var_6 C15 C13 O6 CR 180.000 20.000 1
AC9 var_7 C13 O6 CR O5 0.000 20.000 1
AC9 var_8 C1 O1 CR O2 0.000 20.000 1
AC9 var_9 C6 O3 CR O4 0.000 20.000 1
AC9 var_10 C11 O5 CR O6 0.000 20.000 1
AC9 var_11 C8 O4 CR O3 0.000 20.000 1
AC9 var_12 CR O4 C8 C7 0.000 20.000 1
AC9 var_13 O4 C8 C10 H101 -12.443 20.000 1
AC9 var_14 O4 C8 C7 C6 0.000 20.000 1
AC9 var_15 C8 C7 C6 O3 0.000 20.000 1
AC9 var_16 C7 C6 C9 H91 69.512 20.000 1
AC9 var_17 C7 C6 O3 CR 0.000 20.000 1
AC9 var_18 C3 O2 CR O1 0.000 20.000 1
AC9 var_19 CR O2 C3 C2 0.000 20.000 1
AC9 var_20 O2 C3 C5 H51 -134.154 20.000 1
AC9 var_21 O2 C3 C2 C1 0.000 20.000 1
AC9 var_22 C3 C2 C1 C4 180.000 20.000 1
AC9 var_23 C2 C1 O1 CR 0.000 20.000 1
AC9 var_24 C2 C1 C4 H41 -126.400 20.000 1
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
AC9 chir_01 CR O6 O3 O2 cross4
O1 O5 O4 . .
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
AC9 plan-1 C1 0.020
AC9 plan-1 O1 0.020
AC9 plan-1 C2 0.020
AC9 plan-1 C4 0.020
AC9 plan-1 H2 0.020
AC9 plan-2 C2 0.020
AC9 plan-2 C1 0.020
AC9 plan-2 C3 0.020
AC9 plan-2 H2 0.020
AC9 plan-3 C3 0.020
AC9 plan-3 O2 0.020
AC9 plan-3 C2 0.020
AC9 plan-3 C5 0.020
AC9 plan-3 H2 0.020
AC9 plan-4 C6 0.020
AC9 plan-4 O3 0.020
AC9 plan-4 C7 0.020
AC9 plan-4 C9 0.020
AC9 plan-4 H7 0.020
AC9 plan-5 C7 0.020
AC9 plan-5 C6 0.020
AC9 plan-5 C8 0.020
AC9 plan-5 H7 0.020
AC9 plan-6 C8 0.020
AC9 plan-6 O4 0.020
AC9 plan-6 C7 0.020
AC9 plan-6 C10 0.020
AC9 plan-6 H7 0.020
AC9 plan-7 C11 0.020
AC9 plan-7 O5 0.020
AC9 plan-7 C12 0.020
AC9 plan-7 C14 0.020
AC9 plan-7 H12 0.020
AC9 plan-8 C12 0.020
AC9 plan-8 C11 0.020
AC9 plan-8 C13 0.020
AC9 plan-8 H12 0.020
AC9 plan-9 C13 0.020
AC9 plan-9 O6 0.020
AC9 plan-9 C12 0.020
AC9 plan-9 C15 0.020
AC9 plan-9 H12 0.020
# ------------------------------------------------------
|
