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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
AC7 AC7 '. ' non-polymer 63 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AC7
#
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
AC7 N74 N NS 0.000 0.000 0.000 0.000
AC7 C82 C CSP 0.000 0.215 -0.121 -1.144
AC7 C11 C CR6 0.000 0.473 -0.257 -2.420
AC7 C12 C CR16 0.000 1.400 -1.267 -2.822
AC7 H12 H H 0.000 1.862 -1.895 -2.071
AC7 C13 C CR6 0.000 1.728 -1.462 -4.208
AC7 C14 C CR16 0.000 1.103 -0.652 -5.157
AC7 H14 H H 0.000 1.336 -0.810 -6.202
AC7 C15 C CR6 0.000 0.180 0.365 -4.820
AC7 C16 C C 0.000 -0.388 1.152 -5.991
AC7 O36 O O -0.500 0.037 0.921 -7.145
AC7 O7 O O2 -0.500 -1.262 2.041 -5.881
AC7 C25 C CH3 0.000 -1.616 3.000 -7.014
AC7 H25B H H 0.000 -1.130 2.711 -7.920
AC7 H25A H H 0.000 -2.669 3.006 -7.189
AC7 H25 H H 0.000 -1.313 3.995 -6.775
AC7 C10 C CR6 0.000 -0.152 0.590 -3.427
AC7 O2 O O2 0.000 -1.045 1.578 -3.045
AC7 C23 C CH3 0.000 -0.574 2.896 -2.697
AC7 H23B H H 0.000 -0.735 3.071 -1.664
AC7 H23A H H 0.000 0.462 2.973 -2.908
AC7 H23 H H 0.000 -1.101 3.624 -3.261
AC7 C8 C C 0.000 2.745 -2.525 -4.675
AC7 C9 C C1 0.000 3.107 -3.503 -3.783
AC7 H9 H H 0.000 2.621 -3.484 -2.822
AC7 C17 C CH2 0.000 4.128 -4.618 -4.011
AC7 H17 H H 0.000 4.650 -4.808 -3.072
AC7 H17A H H 0.000 4.845 -4.284 -4.764
AC7 C18 C CH2 0.000 3.457 -5.887 -4.481
AC7 H18 H H 0.000 2.911 -5.692 -5.406
AC7 H18A H H 0.000 2.762 -6.239 -3.716
AC7 C19 C CH2 0.000 4.511 -6.940 -4.730
AC7 H19 H H 0.000 4.205 -7.849 -4.207
AC7 H19A H H 0.000 5.451 -6.578 -4.309
AC7 C20 C C 0.000 4.697 -7.241 -6.194
AC7 O37 O O -0.500 4.223 -6.474 -7.061
AC7 O3 O O2 -0.500 5.334 -8.269 -6.514
AC7 C21 C CH3 0.000 5.607 -8.824 -7.945
AC7 H21B H H 0.000 6.628 -9.129 -8.052
AC7 H21A H H 0.000 4.989 -9.673 -8.153
AC7 H21 H H 0.000 5.407 -8.083 -8.691
AC7 C6 C CR6 0.000 3.349 -2.408 -6.086
AC7 C1 C CR16 0.000 3.182 -3.449 -7.048
AC7 H1 H H 0.000 2.615 -4.334 -6.789
AC7 C5 C CR16 0.000 4.088 -1.250 -6.445
AC7 H5 H H 0.000 4.215 -0.456 -5.720
AC7 C4 C CR6 0.000 4.663 -1.111 -7.728
AC7 C77 C CSP 0.000 5.312 -0.038 -7.979
AC7 N69 N NS 0.000 5.874 0.938 -8.200
AC7 C3 C CR6 0.000 4.524 -2.142 -8.705
AC7 O1 O O2 0.000 5.104 -1.995 -9.985
AC7 C22 C CH3 0.000 6.476 -2.337 -10.263
AC7 H22B H H 0.000 6.573 -3.390 -10.336
AC7 H22A H H 0.000 6.775 -1.894 -11.179
AC7 H22 H H 0.000 7.098 -1.981 -9.482
AC7 C2 C CR6 0.000 3.763 -3.331 -8.361
AC7 C7 C C 0.000 3.559 -4.476 -9.367
AC7 O35 O O -0.500 4.048 -4.447 -10.518
AC7 O5 O O2 -0.500 2.886 -5.478 -9.037
AC7 C24 C CH3 0.000 1.661 -6.068 -9.735
AC7 H24B H H 0.000 1.953 -6.802 -10.454
AC7 H24A H H 0.000 1.011 -6.535 -9.029
AC7 H24 H H 0.000 1.110 -5.307 -10.242
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
AC7 N74 n/a C82 START
AC7 C82 N74 C11 .
AC7 C11 C82 C12 .
AC7 C12 C11 C13 .
AC7 H12 C12 . .
AC7 C13 C12 C8 .
AC7 C14 C13 C15 .
AC7 H14 C14 . .
AC7 C15 C14 C10 .
AC7 C16 C15 O7 .
AC7 O36 C16 . .
AC7 O7 C16 C25 .
AC7 C25 O7 H25 .
AC7 H25B C25 . .
AC7 H25A C25 . .
AC7 H25 C25 . .
AC7 C10 C15 O2 .
AC7 O2 C10 C23 .
AC7 C23 O2 H23 .
AC7 H23B C23 . .
AC7 H23A C23 . .
AC7 H23 C23 . .
AC7 C8 C13 C6 .
AC7 C9 C8 C17 .
AC7 H9 C9 . .
AC7 C17 C9 C18 .
AC7 H17 C17 . .
AC7 H17A C17 . .
AC7 C18 C17 C19 .
AC7 H18 C18 . .
AC7 H18A C18 . .
AC7 C19 C18 C20 .
AC7 H19 C19 . .
AC7 H19A C19 . .
AC7 C20 C19 O3 .
AC7 O37 C20 . .
AC7 O3 C20 C21 .
AC7 C21 O3 H21 .
AC7 H21B C21 . .
AC7 H21A C21 . .
AC7 H21 C21 . .
AC7 C6 C8 C5 .
AC7 C1 C6 H1 .
AC7 H1 C1 . .
AC7 C5 C6 C4 .
AC7 H5 C5 . .
AC7 C4 C5 C3 .
AC7 C77 C4 N69 .
AC7 N69 C77 . .
AC7 C3 C4 C2 .
AC7 O1 C3 C22 .
AC7 C22 O1 H22 .
AC7 H22B C22 . .
AC7 H22A C22 . .
AC7 H22 C22 . .
AC7 C2 C3 C7 .
AC7 C7 C2 O5 .
AC7 O35 C7 . .
AC7 O5 C7 C24 .
AC7 C24 O5 H24 .
AC7 H24B C24 . .
AC7 H24A C24 . .
AC7 H24 C24 . END
AC7 C1 C2 . ADD
AC7 C10 C11 . 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
AC7 C1 C2 double 1.390 0.020
AC7 C1 C6 single 1.390 0.020
AC7 H1 C1 single 1.083 0.020
AC7 C22 O1 single 1.426 0.020
AC7 O1 C3 single 1.370 0.020
AC7 C2 C3 single 1.487 0.020
AC7 C7 C2 single 1.500 0.020
AC7 O2 C10 single 1.370 0.020
AC7 C23 O2 single 1.426 0.020
AC7 C3 C4 double 1.487 0.020
AC7 C21 O3 single 1.426 0.020
AC7 O3 C20 deloc 1.454 0.020
AC7 C77 C4 single 1.285 0.020
AC7 C4 C5 single 1.390 0.020
AC7 C5 C6 double 1.390 0.020
AC7 H5 C5 single 1.083 0.020
AC7 O5 C7 deloc 1.454 0.020
AC7 C24 O5 single 1.426 0.020
AC7 C6 C8 single 1.500 0.020
AC7 O35 C7 deloc 1.220 0.020
AC7 O7 C16 deloc 1.454 0.020
AC7 C25 O7 single 1.426 0.020
AC7 C9 C8 double 1.340 0.020
AC7 C8 C13 single 1.500 0.020
AC7 C17 C9 single 1.510 0.020
AC7 H9 C9 single 1.077 0.020
AC7 C10 C15 double 1.487 0.020
AC7 C10 C11 single 1.487 0.020
AC7 C12 C11 double 1.390 0.020
AC7 C11 C82 single 1.285 0.020
AC7 C13 C12 single 1.390 0.020
AC7 H12 C12 single 1.083 0.020
AC7 C14 C13 double 1.390 0.020
AC7 C15 C14 single 1.390 0.020
AC7 H14 C14 single 1.083 0.020
AC7 C16 C15 single 1.500 0.020
AC7 O36 C16 deloc 1.220 0.020
AC7 C18 C17 single 1.524 0.020
AC7 H17 C17 single 1.092 0.020
AC7 H17A C17 single 1.092 0.020
AC7 C19 C18 single 1.524 0.020
AC7 H18 C18 single 1.092 0.020
AC7 H18A C18 single 1.092 0.020
AC7 C20 C19 single 1.510 0.020
AC7 H19 C19 single 1.092 0.020
AC7 H19A C19 single 1.092 0.020
AC7 O37 C20 deloc 1.220 0.020
AC7 H21 C21 single 1.059 0.020
AC7 H21A C21 single 1.059 0.020
AC7 H21B C21 single 1.059 0.020
AC7 H22 C22 single 1.059 0.020
AC7 H22A C22 single 1.059 0.020
AC7 H22B C22 single 1.059 0.020
AC7 H23 C23 single 1.059 0.020
AC7 H23A C23 single 1.059 0.020
AC7 H23B C23 single 1.059 0.020
AC7 H24 C24 single 1.059 0.020
AC7 H24A C24 single 1.059 0.020
AC7 H24B C24 single 1.059 0.020
AC7 H25 C25 single 1.059 0.020
AC7 H25A C25 single 1.059 0.020
AC7 H25B C25 single 1.059 0.020
AC7 N69 C77 triple 1.158 0.020
AC7 C82 N74 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
AC7 N74 C82 C11 180.000 3.000
AC7 C82 C11 C12 120.000 3.000
AC7 C82 C11 C10 120.000 3.000
AC7 C12 C11 C10 120.000 3.000
AC7 C11 C12 H12 120.000 3.000
AC7 C11 C12 C13 120.000 3.000
AC7 H12 C12 C13 120.000 3.000
AC7 C12 C13 C14 120.000 3.000
AC7 C12 C13 C8 120.000 3.000
AC7 C14 C13 C8 120.000 3.000
AC7 C13 C14 H14 120.000 3.000
AC7 C13 C14 C15 120.000 3.000
AC7 H14 C14 C15 120.000 3.000
AC7 C14 C15 C16 120.000 3.000
AC7 C14 C15 C10 120.000 3.000
AC7 C16 C15 C10 120.000 3.000
AC7 C15 C16 O36 120.500 3.000
AC7 C15 C16 O7 120.000 3.000
AC7 O36 C16 O7 119.000 3.000
AC7 C16 O7 C25 120.000 3.000
AC7 O7 C25 H25B 109.470 3.000
AC7 O7 C25 H25A 109.470 3.000
AC7 O7 C25 H25 109.470 3.000
AC7 H25B C25 H25A 109.470 3.000
AC7 H25B C25 H25 109.470 3.000
AC7 H25A C25 H25 109.470 3.000
AC7 C15 C10 O2 120.000 3.000
AC7 C15 C10 C11 120.000 3.000
AC7 O2 C10 C11 120.000 3.000
AC7 C10 O2 C23 120.000 3.000
AC7 O2 C23 H23B 109.470 3.000
AC7 O2 C23 H23A 109.470 3.000
AC7 O2 C23 H23 109.470 3.000
AC7 H23B C23 H23A 109.470 3.000
AC7 H23B C23 H23 109.470 3.000
AC7 H23A C23 H23 109.470 3.000
AC7 C13 C8 C9 120.000 3.000
AC7 C13 C8 C6 120.000 3.000
AC7 C9 C8 C6 120.000 3.000
AC7 C8 C9 H9 120.000 3.000
AC7 C8 C9 C17 120.500 3.000
AC7 H9 C9 C17 120.000 3.000
AC7 C9 C17 H17 109.470 3.000
AC7 C9 C17 H17A 109.470 3.000
AC7 C9 C17 C18 109.470 3.000
AC7 H17 C17 H17A 107.900 3.000
AC7 H17 C17 C18 109.470 3.000
AC7 H17A C17 C18 109.470 3.000
AC7 C17 C18 H18 109.470 3.000
AC7 C17 C18 H18A 109.470 3.000
AC7 C17 C18 C19 111.000 3.000
AC7 H18 C18 H18A 107.900 3.000
AC7 H18 C18 C19 109.470 3.000
AC7 H18A C18 C19 109.470 3.000
AC7 C18 C19 H19 109.470 3.000
AC7 C18 C19 H19A 109.470 3.000
AC7 C18 C19 C20 109.470 3.000
AC7 H19 C19 H19A 107.900 3.000
AC7 H19 C19 C20 109.470 3.000
AC7 H19A C19 C20 109.470 3.000
AC7 C19 C20 O37 120.500 3.000
AC7 C19 C20 O3 120.000 3.000
AC7 O37 C20 O3 119.000 3.000
AC7 C20 O3 C21 120.000 3.000
AC7 O3 C21 H21B 109.470 3.000
AC7 O3 C21 H21A 109.470 3.000
AC7 O3 C21 H21 109.470 3.000
AC7 H21B C21 H21A 109.470 3.000
AC7 H21B C21 H21 109.470 3.000
AC7 H21A C21 H21 109.470 3.000
AC7 C8 C6 C1 120.000 3.000
AC7 C8 C6 C5 120.000 3.000
AC7 C1 C6 C5 120.000 3.000
AC7 C6 C1 H1 120.000 3.000
AC7 C6 C1 C2 120.000 3.000
AC7 H1 C1 C2 120.000 3.000
AC7 C6 C5 H5 120.000 3.000
AC7 C6 C5 C4 120.000 3.000
AC7 H5 C5 C4 120.000 3.000
AC7 C5 C4 C77 120.000 3.000
AC7 C5 C4 C3 120.000 3.000
AC7 C77 C4 C3 120.000 3.000
AC7 C4 C77 N69 180.000 3.000
AC7 C4 C3 O1 120.000 3.000
AC7 C4 C3 C2 120.000 3.000
AC7 O1 C3 C2 120.000 3.000
AC7 C3 O1 C22 120.000 3.000
AC7 O1 C22 H22B 109.470 3.000
AC7 O1 C22 H22A 109.470 3.000
AC7 O1 C22 H22 109.470 3.000
AC7 H22B C22 H22A 109.470 3.000
AC7 H22B C22 H22 109.470 3.000
AC7 H22A C22 H22 109.470 3.000
AC7 C3 C2 C7 120.000 3.000
AC7 C3 C2 C1 120.000 3.000
AC7 C7 C2 C1 120.000 3.000
AC7 C2 C7 O35 120.500 3.000
AC7 C2 C7 O5 120.000 3.000
AC7 O35 C7 O5 119.000 3.000
AC7 C7 O5 C24 120.000 3.000
AC7 O5 C24 H24B 109.470 3.000
AC7 O5 C24 H24A 109.470 3.000
AC7 O5 C24 H24 109.470 3.000
AC7 H24B C24 H24A 109.470 3.000
AC7 H24B C24 H24 109.470 3.000
AC7 H24A C24 H24 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
AC7 var_1 N74 C82 C11 C12 43.907 20.000 1
AC7 CONST_1 C82 C11 C12 C13 180.000 0.000 0
AC7 CONST_2 C11 C12 C13 C8 180.000 0.000 0
AC7 CONST_3 C12 C13 C14 C15 0.000 0.000 0
AC7 CONST_4 C13 C14 C15 C10 0.000 0.000 0
AC7 var_2 C14 C15 C16 O7 176.382 20.000 1
AC7 var_3 C15 C16 O7 C25 167.578 20.000 1
AC7 var_4 C16 O7 C25 H25 -111.696 20.000 1
AC7 CONST_5 C14 C15 C10 O2 180.000 0.000 0
AC7 CONST_6 C15 C10 C11 C82 180.000 0.000 0
AC7 var_5 C15 C10 O2 C23 -92.597 20.000 1
AC7 var_6 C10 O2 C23 H23 127.302 20.000 1
AC7 var_7 C12 C13 C8 C6 -162.252 20.000 1
AC7 CONST_7 C13 C8 C9 C17 -177.599 0.000 0
AC7 var_8 C8 C9 C17 C18 -94.792 20.000 1
AC7 var_9 C9 C17 C18 C19 178.348 20.000 3
AC7 var_10 C17 C18 C19 C20 -109.333 20.000 3
AC7 var_11 C18 C19 C20 O3 -165.819 20.000 3
AC7 var_12 C19 C20 O3 C21 177.150 20.000 1
AC7 var_13 C20 O3 C21 H21 15.358 20.000 1
AC7 var_14 C13 C8 C6 C5 59.694 20.000 1
AC7 CONST_8 C8 C6 C1 C2 180.000 0.000 0
AC7 CONST_9 C6 C1 C2 C3 0.000 0.000 0
AC7 CONST_10 C8 C6 C5 C4 180.000 0.000 0
AC7 CONST_11 C6 C5 C4 C3 0.000 0.000 0
AC7 var_15 C5 C4 C77 N69 -60.299 20.000 1
AC7 CONST_12 C5 C4 C3 C2 0.000 0.000 0
AC7 var_16 C4 C3 O1 C22 85.084 20.000 1
AC7 var_17 C3 O1 C22 H22 -43.584 20.000 1
AC7 CONST_13 C4 C3 C2 C7 180.000 0.000 0
AC7 var_18 C3 C2 C7 O5 -179.252 20.000 1
AC7 var_19 C2 C7 O5 C24 124.521 20.000 1
AC7 var_20 C7 O5 C24 H24 -29.543 20.000 1
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
AC7 plan-1 C1 0.020
AC7 plan-1 C2 0.020
AC7 plan-1 C6 0.020
AC7 plan-1 H1 0.020
AC7 plan-1 C3 0.020
AC7 plan-1 C4 0.020
AC7 plan-1 C5 0.020
AC7 plan-1 C7 0.020
AC7 plan-1 O1 0.020
AC7 plan-1 C77 0.020
AC7 plan-1 H5 0.020
AC7 plan-1 C8 0.020
AC7 plan-2 C7 0.020
AC7 plan-2 C2 0.020
AC7 plan-2 O5 0.020
AC7 plan-2 O35 0.020
AC7 plan-3 C8 0.020
AC7 plan-3 C6 0.020
AC7 plan-3 C9 0.020
AC7 plan-3 C13 0.020
AC7 plan-3 C17 0.020
AC7 plan-3 H9 0.020
AC7 plan-4 C10 0.020
AC7 plan-4 O2 0.020
AC7 plan-4 C11 0.020
AC7 plan-4 C15 0.020
AC7 plan-4 C12 0.020
AC7 plan-4 C13 0.020
AC7 plan-4 C14 0.020
AC7 plan-4 C82 0.020
AC7 plan-4 H12 0.020
AC7 plan-4 C8 0.020
AC7 plan-4 H14 0.020
AC7 plan-4 C16 0.020
AC7 plan-5 C16 0.020
AC7 plan-5 O7 0.020
AC7 plan-5 C15 0.020
AC7 plan-5 O36 0.020
AC7 plan-6 C20 0.020
AC7 plan-6 O3 0.020
AC7 plan-6 C19 0.020
AC7 plan-6 O37 0.020
# ------------------------------------------------------
|
