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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
7X2 7X2 '. ' non-polymer 49 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_7X2
#
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
7X2 CL1 CL CL 0.000 0.000 0.000 0.000
7X2 C21 C CR6 0.000 0.961 -0.651 1.283
7X2 C20 C CR16 0.000 0.525 -1.766 1.995
7X2 H20 H H 0.000 -0.418 -2.235 1.740
7X2 C19 C CR16 0.000 1.303 -2.286 3.046
7X2 H19 H H 0.000 0.949 -3.130 3.625
7X2 C18 C CR6 0.000 2.538 -1.701 3.331
7X2 O17 O O2 0.000 3.483 -2.012 4.283
7X2 C16 C CH2 0.000 4.677 -1.332 3.837
7X2 H162 H H 0.000 5.293 -1.977 3.207
7X2 H161 H H 0.000 5.271 -0.973 4.679
7X2 O15 O O2 0.000 4.207 -0.209 3.064
7X2 C14 C CR6 0.000 2.983 -0.597 2.596
7X2 C13 C CR6 0.000 2.197 -0.057 1.563
7X2 N12 N NH1 0.000 2.651 1.046 0.805
7X2 H12 H H 0.000 2.160 1.926 0.883
7X2 C11 C CR6 0.000 3.758 0.964 -0.050
7X2 C10 C CR16 0.000 4.410 -0.269 -0.293
7X2 H10 H H 0.000 4.053 -1.172 0.186
7X2 C9 C CR16 0.000 5.489 -0.322 -1.131
7X2 H9 H H 0.000 6.013 -1.253 -1.313
7X2 N8 N NRD6 0.000 5.872 0.802 -1.712
7X2 N23 N NRD6 0.000 4.224 2.065 -0.656
7X2 C7 C CR6 0.000 5.264 1.969 -1.482
7X2 N6 N NH1 0.000 5.794 3.066 -2.130
7X2 H6 H H 0.000 6.661 2.912 -2.625
7X2 C5 C CR6 0.000 5.282 4.355 -2.186
7X2 C4 C CR16 0.000 6.085 5.378 -2.718
7X2 H4 H H 0.000 7.083 5.158 -3.078
7X2 C24 C CR16 0.000 3.992 4.590 -1.758
7X2 H24 H H 0.000 3.386 3.779 -1.373
7X2 C25 C CR6 0.000 3.483 5.866 -1.826
7X2 O26 O O2 0.000 2.202 6.083 -1.380
7X2 C27 C CH3 0.000 1.249 5.466 -2.234
7X2 H273 H H 0.000 1.735 4.746 -2.840
7X2 H272 H H 0.000 0.507 4.992 -1.647
7X2 H271 H H 0.000 0.799 6.201 -2.849
7X2 C28 C CR6 0.000 4.286 6.906 -2.331
7X2 O29 O O2 0.000 3.825 8.186 -2.422
7X2 C30 C CH3 0.000 3.519 8.627 -1.101
7X2 H303 H H 0.000 3.209 9.640 -1.130
7X2 H302 H H 0.000 2.740 8.031 -0.701
7X2 H301 H H 0.000 4.380 8.539 -0.491
7X2 C3 C CR6 0.000 5.590 6.669 -2.778
7X2 O2 O O2 0.000 6.273 7.736 -3.281
7X2 C1 C CH3 0.000 7.601 7.461 -3.722
7X2 H1C3 H H 0.000 8.256 8.208 -3.356
7X2 H1C2 H H 0.000 7.905 6.514 -3.357
7X2 H1C1 H H 0.000 7.627 7.456 -4.781
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
7X2 CL1 n/a C21 START
7X2 C21 CL1 C13 .
7X2 C20 C21 C19 .
7X2 H20 C20 . .
7X2 C19 C20 C18 .
7X2 H19 C19 . .
7X2 C18 C19 C14 .
7X2 O17 C18 C16 .
7X2 C16 O17 O15 .
7X2 H162 C16 . .
7X2 H161 C16 . .
7X2 O15 C16 . .
7X2 C14 C18 . .
7X2 C13 C21 N12 .
7X2 N12 C13 C11 .
7X2 H12 N12 . .
7X2 C11 N12 N23 .
7X2 C10 C11 C9 .
7X2 H10 C10 . .
7X2 C9 C10 N8 .
7X2 H9 C9 . .
7X2 N8 C9 . .
7X2 N23 C11 C7 .
7X2 C7 N23 N6 .
7X2 N6 C7 C5 .
7X2 H6 N6 . .
7X2 C5 N6 C24 .
7X2 C4 C5 H4 .
7X2 H4 C4 . .
7X2 C24 C5 C25 .
7X2 H24 C24 . .
7X2 C25 C24 C28 .
7X2 O26 C25 C27 .
7X2 C27 O26 H271 .
7X2 H273 C27 . .
7X2 H272 C27 . .
7X2 H271 C27 . .
7X2 C28 C25 C3 .
7X2 O29 C28 C30 .
7X2 C30 O29 H301 .
7X2 H303 C30 . .
7X2 H302 C30 . .
7X2 H301 C30 . .
7X2 C3 C28 O2 .
7X2 O2 C3 C1 .
7X2 C1 O2 H1C1 .
7X2 H1C3 C1 . .
7X2 H1C2 C1 . .
7X2 H1C1 C1 . END
7X2 C3 C4 . ADD
7X2 C7 N8 . ADD
7X2 C13 C14 . ADD
7X2 C14 O15 . 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
7X2 C1 O2 single 1.426 0.020
7X2 O2 C3 single 1.370 0.020
7X2 C3 C4 single 1.390 0.020
7X2 C3 C28 double 1.487 0.020
7X2 C4 C5 double 1.390 0.020
7X2 C5 N6 single 1.350 0.020
7X2 C24 C5 single 1.390 0.020
7X2 N6 C7 single 1.350 0.020
7X2 C7 N8 single 1.350 0.020
7X2 C7 N23 double 1.350 0.020
7X2 N8 C9 double 1.337 0.020
7X2 C9 C10 single 1.390 0.020
7X2 C10 C11 double 1.390 0.020
7X2 C11 N12 single 1.350 0.020
7X2 N23 C11 single 1.350 0.020
7X2 N12 C13 single 1.350 0.020
7X2 C13 C14 single 1.487 0.020
7X2 C13 C21 double 1.487 0.020
7X2 C14 O15 single 1.370 0.020
7X2 C14 C18 double 1.487 0.020
7X2 O15 C16 single 1.426 0.020
7X2 C16 O17 single 1.426 0.020
7X2 O17 C18 single 1.370 0.020
7X2 C18 C19 single 1.390 0.020
7X2 C19 C20 double 1.390 0.020
7X2 C20 C21 single 1.390 0.020
7X2 C21 CL1 single 1.795 0.020
7X2 C25 C24 double 1.390 0.020
7X2 O26 C25 single 1.370 0.020
7X2 C28 C25 single 1.487 0.020
7X2 C27 O26 single 1.426 0.020
7X2 O29 C28 single 1.370 0.020
7X2 C30 O29 single 1.426 0.020
7X2 H1C1 C1 single 1.059 0.020
7X2 H1C2 C1 single 1.059 0.020
7X2 H1C3 C1 single 1.059 0.020
7X2 H4 C4 single 1.083 0.020
7X2 H6 N6 single 1.010 0.020
7X2 H24 C24 single 1.083 0.020
7X2 H9 C9 single 1.083 0.020
7X2 H10 C10 single 1.083 0.020
7X2 H12 N12 single 1.010 0.020
7X2 H161 C16 single 1.092 0.020
7X2 H162 C16 single 1.092 0.020
7X2 H19 C19 single 1.083 0.020
7X2 H20 C20 single 1.083 0.020
7X2 H271 C27 single 1.059 0.020
7X2 H272 C27 single 1.059 0.020
7X2 H273 C27 single 1.059 0.020
7X2 H301 C30 single 1.059 0.020
7X2 H302 C30 single 1.059 0.020
7X2 H303 C30 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
7X2 CL1 C21 C20 120.000 3.000
7X2 CL1 C21 C13 120.000 3.000
7X2 C20 C21 C13 120.000 3.000
7X2 C21 C20 H20 120.000 3.000
7X2 C21 C20 C19 120.000 3.000
7X2 H20 C20 C19 120.000 3.000
7X2 C20 C19 H19 120.000 3.000
7X2 C20 C19 C18 120.000 3.000
7X2 H19 C19 C18 120.000 3.000
7X2 C19 C18 O17 120.000 3.000
7X2 C19 C18 C14 120.000 3.000
7X2 O17 C18 C14 120.000 3.000
7X2 C18 O17 C16 120.000 3.000
7X2 O17 C16 H162 109.470 3.000
7X2 O17 C16 H161 109.470 3.000
7X2 O17 C16 O15 109.500 3.000
7X2 H162 C16 H161 107.900 3.000
7X2 H162 C16 O15 109.470 3.000
7X2 H161 C16 O15 109.470 3.000
7X2 C16 O15 C14 120.000 3.000
7X2 C18 C14 C13 120.000 3.000
7X2 C18 C14 O15 120.000 3.000
7X2 C13 C14 O15 120.000 3.000
7X2 C21 C13 N12 120.000 3.000
7X2 C21 C13 C14 120.000 3.000
7X2 N12 C13 C14 120.000 3.000
7X2 C13 N12 H12 120.000 3.000
7X2 C13 N12 C11 120.000 3.000
7X2 H12 N12 C11 120.000 3.000
7X2 N12 C11 C10 120.000 3.000
7X2 N12 C11 N23 120.000 3.000
7X2 C10 C11 N23 120.000 3.000
7X2 C11 C10 H10 120.000 3.000
7X2 C11 C10 C9 120.000 3.000
7X2 H10 C10 C9 120.000 3.000
7X2 C10 C9 H9 120.000 3.000
7X2 C10 C9 N8 120.000 3.000
7X2 H9 C9 N8 120.000 3.000
7X2 C9 N8 C7 120.000 3.000
7X2 C11 N23 C7 120.000 3.000
7X2 N23 C7 N6 120.000 3.000
7X2 N23 C7 N8 120.000 3.000
7X2 N6 C7 N8 120.000 3.000
7X2 C7 N6 H6 120.000 3.000
7X2 C7 N6 C5 120.000 3.000
7X2 H6 N6 C5 120.000 3.000
7X2 N6 C5 C4 120.000 3.000
7X2 N6 C5 C24 120.000 3.000
7X2 C4 C5 C24 120.000 3.000
7X2 C5 C4 H4 120.000 3.000
7X2 C5 C4 C3 120.000 3.000
7X2 H4 C4 C3 120.000 3.000
7X2 C5 C24 H24 120.000 3.000
7X2 C5 C24 C25 120.000 3.000
7X2 H24 C24 C25 120.000 3.000
7X2 C24 C25 O26 120.000 3.000
7X2 C24 C25 C28 120.000 3.000
7X2 O26 C25 C28 120.000 3.000
7X2 C25 O26 C27 120.000 3.000
7X2 O26 C27 H273 109.470 3.000
7X2 O26 C27 H272 109.470 3.000
7X2 O26 C27 H271 109.470 3.000
7X2 H273 C27 H272 109.470 3.000
7X2 H273 C27 H271 109.470 3.000
7X2 H272 C27 H271 109.470 3.000
7X2 C25 C28 O29 120.000 3.000
7X2 C25 C28 C3 120.000 3.000
7X2 O29 C28 C3 120.000 3.000
7X2 C28 O29 C30 120.000 3.000
7X2 O29 C30 H303 109.470 3.000
7X2 O29 C30 H302 109.470 3.000
7X2 O29 C30 H301 109.470 3.000
7X2 H303 C30 H302 109.470 3.000
7X2 H303 C30 H301 109.470 3.000
7X2 H302 C30 H301 109.470 3.000
7X2 C28 C3 O2 120.000 3.000
7X2 C28 C3 C4 120.000 3.000
7X2 O2 C3 C4 120.000 3.000
7X2 C3 O2 C1 120.000 3.000
7X2 O2 C1 H1C3 109.470 3.000
7X2 O2 C1 H1C2 109.470 3.000
7X2 O2 C1 H1C1 109.470 3.000
7X2 H1C3 C1 H1C2 109.470 3.000
7X2 H1C3 C1 H1C1 109.470 3.000
7X2 H1C2 C1 H1C1 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
7X2 CONST_1 CL1 C21 C20 C19 180.000 0.000 0
7X2 CONST_2 C21 C20 C19 C18 0.000 0.000 0
7X2 CONST_3 C20 C19 C18 C14 0.000 0.000 0
7X2 var_1 C19 C18 O17 C16 150.000 20.000 1
7X2 var_2 C18 O17 C16 O15 30.000 20.000 1
7X2 var_3 O17 C16 O15 C14 -30.000 20.000 1
7X2 CONST_4 C19 C18 C14 C13 0.000 0.000 0
7X2 var_4 C18 C14 O15 C16 30.000 20.000 1
7X2 CONST_5 CL1 C21 C13 N12 0.000 0.000 0
7X2 CONST_6 C21 C13 C14 C18 0.000 0.000 0
7X2 var_5 C21 C13 N12 C11 -112.469 20.000 1
7X2 var_6 C13 N12 C11 N23 -173.981 20.000 1
7X2 CONST_7 N12 C11 C10 C9 180.000 0.000 0
7X2 CONST_8 C11 C10 C9 N8 0.000 0.000 0
7X2 CONST_9 C10 C9 N8 C7 0.000 0.000 0
7X2 CONST_10 N12 C11 N23 C7 180.000 0.000 0
7X2 CONST_11 C11 N23 C7 N6 180.000 0.000 0
7X2 CONST_12 N23 C7 N8 C9 0.000 0.000 0
7X2 var_7 N23 C7 N6 C5 -8.698 20.000 1
7X2 var_8 C7 N6 C5 C24 -12.144 20.000 1
7X2 CONST_13 N6 C5 C4 C3 180.000 0.000 0
7X2 CONST_14 N6 C5 C24 C25 180.000 0.000 0
7X2 CONST_15 C5 C24 C25 C28 0.000 0.000 0
7X2 var_9 C24 C25 O26 C27 -68.733 20.000 1
7X2 var_10 C25 O26 C27 H271 -102.971 20.000 1
7X2 CONST_16 C24 C25 C28 C3 0.000 0.000 0
7X2 var_11 C25 C28 O29 C30 61.791 20.000 1
7X2 var_12 C28 O29 C30 H301 56.802 20.000 1
7X2 CONST_17 C25 C28 C3 O2 180.000 0.000 0
7X2 CONST_18 C28 C3 C4 C5 0.000 0.000 0
7X2 var_13 C28 C3 O2 C1 179.709 20.000 1
7X2 var_14 C3 O2 C1 H1C1 106.020 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
7X2 plan-1 C3 0.020
7X2 plan-1 O2 0.020
7X2 plan-1 C4 0.020
7X2 plan-1 C28 0.020
7X2 plan-1 C5 0.020
7X2 plan-1 C24 0.020
7X2 plan-1 C25 0.020
7X2 plan-1 H4 0.020
7X2 plan-1 N6 0.020
7X2 plan-1 H24 0.020
7X2 plan-1 O26 0.020
7X2 plan-1 O29 0.020
7X2 plan-1 H6 0.020
7X2 plan-2 N6 0.020
7X2 plan-2 C5 0.020
7X2 plan-2 C7 0.020
7X2 plan-2 H6 0.020
7X2 plan-3 C7 0.020
7X2 plan-3 N6 0.020
7X2 plan-3 N8 0.020
7X2 plan-3 N23 0.020
7X2 plan-3 C9 0.020
7X2 plan-3 C10 0.020
7X2 plan-3 C11 0.020
7X2 plan-3 H9 0.020
7X2 plan-3 H10 0.020
7X2 plan-3 N12 0.020
7X2 plan-3 H6 0.020
7X2 plan-3 H12 0.020
7X2 plan-4 N12 0.020
7X2 plan-4 C11 0.020
7X2 plan-4 C13 0.020
7X2 plan-4 H12 0.020
7X2 plan-5 C13 0.020
7X2 plan-5 N12 0.020
7X2 plan-5 C14 0.020
7X2 plan-5 C21 0.020
7X2 plan-5 C18 0.020
7X2 plan-5 C19 0.020
7X2 plan-5 C20 0.020
7X2 plan-5 O15 0.020
7X2 plan-5 O17 0.020
7X2 plan-5 H19 0.020
7X2 plan-5 H20 0.020
7X2 plan-5 CL1 0.020
7X2 plan-5 H12 0.020
# ------------------------------------------------------
|
