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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
CT5 CT5 '4-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-6-' non-polymer 46 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CT5
#
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
CT5 O24 O OH1 0.000 0.000 0.000 0.000
CT5 H24 H H 0.000 -0.325 0.068 -0.908
CT5 C9 C CR6 0.000 -0.451 1.059 0.722
CT5 C11 C CR16 0.000 0.297 2.221 0.788
CT5 H11 H H 0.000 1.244 2.286 0.268
CT5 C13 C CR6 0.000 -0.167 3.305 1.521
CT5 O25 O OH1 0.000 0.570 4.445 1.583
CT5 H25 H H 0.000 0.316 5.032 0.858
CT5 C14 C CR6 0.000 -1.375 3.223 2.200
CT5 C26 C CH2 0.000 -1.868 4.403 2.998
CT5 H261 H H 0.000 -2.960 4.409 3.001
CT5 H262 H H 0.000 -1.502 5.327 2.547
CT5 C27 C CH3 0.000 -1.353 4.297 4.435
CT5 H273 H H 0.000 -1.708 3.400 4.876
CT5 H272 H H 0.000 -0.293 4.291 4.435
CT5 H271 H H 0.000 -1.699 5.124 5.000
CT5 C10 C CR16 0.000 -2.128 2.070 2.140
CT5 H10 H H 0.000 -3.072 2.012 2.668
CT5 C6 C CR6 0.000 -1.673 0.979 1.401
CT5 C2 C CR5 0.000 -2.476 -0.259 1.336
CT5 N3 N NR15 0.000 -2.747 -1.106 2.369
CT5 H3 H H 0.000 -2.423 -0.995 3.351
CT5 N5 N NRD5 0.000 -3.538 -2.151 1.878
CT5 C1 C CR5 0.000 -3.749 -1.964 0.603
CT5 C7 C CH3 0.000 -4.555 -2.865 -0.296
CT5 H7C3 H H 0.000 -4.173 -2.813 -1.283
CT5 H7C2 H H 0.000 -4.492 -3.863 0.054
CT5 H7C1 H H 0.000 -5.567 -2.554 -0.293
CT5 C4 C CR5 0.000 -3.104 -0.778 0.212
CT5 C8 C CR6 0.000 -3.089 -0.194 -1.151
CT5 C15 C CR16 0.000 -2.445 -0.856 -2.189
CT5 H15 H H 0.000 -1.950 -1.800 -1.998
CT5 C20 C CR16 0.000 -3.718 1.026 -1.398
CT5 H20 H H 0.000 -4.216 1.554 -0.595
CT5 C22 C CR16 0.000 -3.702 1.558 -2.667
CT5 H22 H H 0.000 -4.193 2.504 -2.856
CT5 C16 C CR6 0.000 -3.060 0.893 -3.713
CT5 C12 C CR6 0.000 -2.431 -0.317 -3.472
CT5 O18 O O2 0.000 -3.104 1.491 -4.932
CT5 C18 C CH2 0.000 -2.081 0.939 -5.754
CT5 H181 H H 0.000 -1.099 1.237 -5.382
CT5 H182 H H 0.000 -2.199 1.285 -6.783
CT5 C17 C CH2 0.000 -2.206 -0.589 -5.708
CT5 H172 H H 0.000 -1.577 -1.039 -6.479
CT5 H171 H H 0.000 -3.244 -0.885 -5.869
CT5 O17 O O2 0.000 -1.777 -1.030 -4.425
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
CT5 O24 n/a C9 START
CT5 H24 O24 . .
CT5 C9 O24 C6 .
CT5 C11 C9 C13 .
CT5 H11 C11 . .
CT5 C13 C11 C14 .
CT5 O25 C13 H25 .
CT5 H25 O25 . .
CT5 C14 C13 C10 .
CT5 C26 C14 C27 .
CT5 H261 C26 . .
CT5 H262 C26 . .
CT5 C27 C26 H271 .
CT5 H273 C27 . .
CT5 H272 C27 . .
CT5 H271 C27 . .
CT5 C10 C14 H10 .
CT5 H10 C10 . .
CT5 C6 C9 C2 .
CT5 C2 C6 C4 .
CT5 N3 C2 N5 .
CT5 H3 N3 . .
CT5 N5 N3 C1 .
CT5 C1 N5 C7 .
CT5 C7 C1 H7C1 .
CT5 H7C3 C7 . .
CT5 H7C2 C7 . .
CT5 H7C1 C7 . .
CT5 C4 C2 C8 .
CT5 C8 C4 C20 .
CT5 C15 C8 H15 .
CT5 H15 C15 . .
CT5 C20 C8 C22 .
CT5 H20 C20 . .
CT5 C22 C20 C16 .
CT5 H22 C22 . .
CT5 C16 C22 O18 .
CT5 C12 C16 . .
CT5 O18 C16 C18 .
CT5 C18 O18 C17 .
CT5 H181 C18 . .
CT5 H182 C18 . .
CT5 C17 C18 O17 .
CT5 H172 C17 . .
CT5 H171 C17 . .
CT5 O17 C17 . END
CT5 C15 C12 . ADD
CT5 C12 O17 . ADD
CT5 C4 C1 . ADD
CT5 C6 C10 . 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
CT5 C15 C12 double 1.390 0.020
CT5 C15 C8 single 1.390 0.020
CT5 H15 C15 single 1.083 0.020
CT5 C12 O17 single 1.370 0.020
CT5 C12 C16 single 1.487 0.020
CT5 O17 C17 single 1.426 0.020
CT5 O18 C16 single 1.370 0.020
CT5 C18 O18 single 1.426 0.020
CT5 C16 C22 double 1.390 0.020
CT5 C22 C20 single 1.390 0.020
CT5 H22 C22 single 1.083 0.020
CT5 C20 C8 double 1.390 0.020
CT5 H20 C20 single 1.083 0.020
CT5 C8 C4 single 1.490 0.020
CT5 C4 C1 single 1.490 0.020
CT5 C4 C2 double 1.490 0.020
CT5 C7 C1 single 1.506 0.020
CT5 C1 N5 double 1.350 0.020
CT5 H7C1 C7 single 1.059 0.020
CT5 H7C2 C7 single 1.059 0.020
CT5 H7C3 C7 single 1.059 0.020
CT5 N5 N3 single 1.402 0.020
CT5 N3 C2 single 1.340 0.020
CT5 C2 C6 single 1.490 0.020
CT5 H3 N3 single 1.040 0.020
CT5 C6 C10 double 1.390 0.020
CT5 C6 C9 single 1.487 0.020
CT5 C10 C14 single 1.390 0.020
CT5 H10 C10 single 1.083 0.020
CT5 C26 C14 single 1.511 0.020
CT5 C14 C13 double 1.487 0.020
CT5 C27 C26 single 1.513 0.020
CT5 H261 C26 single 1.092 0.020
CT5 H262 C26 single 1.092 0.020
CT5 H271 C27 single 1.059 0.020
CT5 H272 C27 single 1.059 0.020
CT5 H273 C27 single 1.059 0.020
CT5 O25 C13 single 1.362 0.020
CT5 C13 C11 single 1.390 0.020
CT5 C17 C18 single 1.524 0.020
CT5 H171 C17 single 1.092 0.020
CT5 H172 C17 single 1.092 0.020
CT5 H25 O25 single 0.967 0.020
CT5 C11 C9 double 1.390 0.020
CT5 H11 C11 single 1.083 0.020
CT5 H181 C18 single 1.092 0.020
CT5 H182 C18 single 1.092 0.020
CT5 C9 O24 single 1.362 0.020
CT5 H24 O24 single 0.967 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
CT5 H24 O24 C9 109.470 3.000
CT5 O24 C9 C11 120.000 3.000
CT5 O24 C9 C6 120.000 3.000
CT5 C11 C9 C6 120.000 3.000
CT5 C9 C11 H11 120.000 3.000
CT5 C9 C11 C13 120.000 3.000
CT5 H11 C11 C13 120.000 3.000
CT5 C11 C13 O25 120.000 3.000
CT5 C11 C13 C14 120.000 3.000
CT5 O25 C13 C14 120.000 3.000
CT5 C13 O25 H25 109.470 3.000
CT5 C13 C14 C26 120.000 3.000
CT5 C13 C14 C10 120.000 3.000
CT5 C26 C14 C10 120.000 3.000
CT5 C14 C26 H261 109.470 3.000
CT5 C14 C26 H262 109.470 3.000
CT5 C14 C26 C27 109.500 3.000
CT5 H261 C26 H262 107.900 3.000
CT5 H261 C26 C27 109.470 3.000
CT5 H262 C26 C27 109.470 3.000
CT5 C26 C27 H273 109.470 3.000
CT5 C26 C27 H272 109.470 3.000
CT5 C26 C27 H271 109.470 3.000
CT5 H273 C27 H272 109.470 3.000
CT5 H273 C27 H271 109.470 3.000
CT5 H272 C27 H271 109.470 3.000
CT5 C14 C10 H10 120.000 3.000
CT5 C14 C10 C6 120.000 3.000
CT5 H10 C10 C6 120.000 3.000
CT5 C9 C6 C2 120.000 3.000
CT5 C9 C6 C10 120.000 3.000
CT5 C2 C6 C10 120.000 3.000
CT5 C6 C2 N3 108.000 3.000
CT5 C6 C2 C4 126.000 3.000
CT5 N3 C2 C4 108.000 3.000
CT5 C2 N3 H3 126.000 3.000
CT5 C2 N3 N5 108.000 3.000
CT5 H3 N3 N5 108.000 3.000
CT5 N3 N5 C1 108.000 3.000
CT5 N5 C1 C7 126.000 3.000
CT5 N5 C1 C4 108.000 3.000
CT5 C7 C1 C4 126.000 3.000
CT5 C1 C7 H7C3 109.470 3.000
CT5 C1 C7 H7C2 109.470 3.000
CT5 C1 C7 H7C1 109.470 3.000
CT5 H7C3 C7 H7C2 109.470 3.000
CT5 H7C3 C7 H7C1 109.470 3.000
CT5 H7C2 C7 H7C1 109.470 3.000
CT5 C2 C4 C8 126.000 3.000
CT5 C2 C4 C1 108.000 3.000
CT5 C8 C4 C1 126.000 3.000
CT5 C4 C8 C15 120.000 3.000
CT5 C4 C8 C20 120.000 3.000
CT5 C15 C8 C20 120.000 3.000
CT5 C8 C15 H15 120.000 3.000
CT5 C8 C15 C12 120.000 3.000
CT5 H15 C15 C12 120.000 3.000
CT5 C8 C20 H20 120.000 3.000
CT5 C8 C20 C22 120.000 3.000
CT5 H20 C20 C22 120.000 3.000
CT5 C20 C22 H22 120.000 3.000
CT5 C20 C22 C16 120.000 3.000
CT5 H22 C22 C16 120.000 3.000
CT5 C22 C16 C12 120.000 3.000
CT5 C22 C16 O18 120.000 3.000
CT5 C12 C16 O18 120.000 3.000
CT5 C16 C12 C15 120.000 3.000
CT5 C16 C12 O17 120.000 3.000
CT5 C15 C12 O17 120.000 3.000
CT5 C16 O18 C18 120.000 3.000
CT5 O18 C18 H181 109.470 3.000
CT5 O18 C18 H182 109.470 3.000
CT5 O18 C18 C17 109.470 3.000
CT5 H181 C18 H182 107.900 3.000
CT5 H181 C18 C17 109.470 3.000
CT5 H182 C18 C17 109.470 3.000
CT5 C18 C17 H172 109.470 3.000
CT5 C18 C17 H171 109.470 3.000
CT5 C18 C17 O17 109.470 3.000
CT5 H172 C17 H171 107.900 3.000
CT5 H172 C17 O17 109.470 3.000
CT5 H171 C17 O17 109.470 3.000
CT5 C17 O17 C12 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
CT5 var_1 H24 O24 C9 C6 89.901 20.000 1
CT5 CONST_1 O24 C9 C11 C13 180.000 0.000 0
CT5 CONST_2 C9 C11 C13 C14 0.000 0.000 0
CT5 var_2 C11 C13 O25 H25 89.990 20.000 1
CT5 CONST_3 C11 C13 C14 C10 0.000 0.000 0
CT5 var_3 C13 C14 C26 C27 -90.309 20.000 2
CT5 var_4 C14 C26 C27 H271 -179.981 20.000 3
CT5 CONST_4 C13 C14 C10 C6 0.000 0.000 0
CT5 CONST_5 O24 C9 C6 C2 0.000 0.000 0
CT5 CONST_6 C9 C6 C10 C14 0.000 0.000 0
CT5 var_5 C9 C6 C2 C4 -66.756 20.000 1
CT5 CONST_7 C6 C2 N3 N5 180.000 0.000 0
CT5 CONST_8 C2 N3 N5 C1 0.000 0.000 0
CT5 CONST_9 N3 N5 C1 C7 180.000 0.000 0
CT5 var_6 N5 C1 C7 H7C1 89.897 20.000 1
CT5 CONST_10 C6 C2 C4 C8 0.000 0.000 0
CT5 CONST_11 C2 C4 C1 N5 0.000 0.000 0
CT5 var_7 C2 C4 C8 C20 -66.496 20.000 1
CT5 CONST_12 C4 C8 C15 C12 180.000 0.000 0
CT5 CONST_13 C8 C15 C12 C16 0.000 0.000 0
CT5 CONST_14 C4 C8 C20 C22 180.000 0.000 0
CT5 CONST_15 C8 C20 C22 C16 0.000 0.000 0
CT5 CONST_16 C20 C22 C16 O18 180.000 0.000 0
CT5 CONST_17 C22 C16 C12 C15 0.000 0.000 0
CT5 var_8 C16 C12 O17 C17 -30.000 20.000 1
CT5 var_9 C22 C16 O18 C18 150.000 20.000 1
CT5 var_10 C16 O18 C18 C17 60.000 20.000 1
CT5 var_11 O18 C18 C17 O17 -60.000 20.000 3
CT5 var_12 C18 C17 O17 C12 60.000 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
CT5 plan-1 C15 0.020
CT5 plan-1 C12 0.020
CT5 plan-1 C8 0.020
CT5 plan-1 H15 0.020
CT5 plan-1 C16 0.020
CT5 plan-1 C22 0.020
CT5 plan-1 C20 0.020
CT5 plan-1 O17 0.020
CT5 plan-1 O18 0.020
CT5 plan-1 H22 0.020
CT5 plan-1 H20 0.020
CT5 plan-1 C4 0.020
CT5 plan-2 C4 0.020
CT5 plan-2 C8 0.020
CT5 plan-2 C1 0.020
CT5 plan-2 C2 0.020
CT5 plan-2 N5 0.020
CT5 plan-2 N3 0.020
CT5 plan-2 C7 0.020
CT5 plan-2 C6 0.020
CT5 plan-2 H3 0.020
CT5 plan-3 C6 0.020
CT5 plan-3 C2 0.020
CT5 plan-3 C10 0.020
CT5 plan-3 C9 0.020
CT5 plan-3 C14 0.020
CT5 plan-3 C13 0.020
CT5 plan-3 C11 0.020
CT5 plan-3 H10 0.020
CT5 plan-3 C26 0.020
CT5 plan-3 O25 0.020
CT5 plan-3 H11 0.020
CT5 plan-3 O24 0.020
# ------------------------------------------------------
|
