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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
IC1 IC1 '3-[(2,4,6-TRIMETHOXY-PHENYL)-METHYLE' non-polymer 40 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IC1
#
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
IC1 O2 O O 0.000 0.000 0.000 0.000
IC1 C2 C CR5 0.000 -0.836 0.337 0.819
IC1 C3 C CR5 0.000 -2.282 0.094 0.727
IC1 C9 C CR56 0.000 -2.852 0.698 1.951
IC1 C4 C CR16 0.000 -4.145 0.793 2.454
IC1 H41 H H 0.000 -4.976 0.372 1.902
IC1 C8 C CR56 0.000 -1.772 1.228 2.669
IC1 C7 C CR16 0.000 -2.014 1.863 3.882
IC1 H71 H H 0.000 -1.190 2.283 4.446
IC1 C6 C CR16 0.000 -3.301 1.958 4.370
IC1 H61 H H 0.000 -3.482 2.453 5.316
IC1 C5 C CR16 0.000 -4.365 1.426 3.660
IC1 H51 H H 0.000 -5.371 1.507 4.053
IC1 N1 N NR15 0.000 -0.598 0.998 1.965
IC1 HN1 H H 0.000 0.345 1.299 2.283
IC1 C10 C C1 0.000 -2.961 -0.552 -0.284
IC1 H101 H H 0.000 -2.422 -0.944 -1.129
IC1 "C1'" C CR6 0.000 -4.367 -0.699 -0.211
IC1 "C6'" C CR6 0.000 -4.952 -1.396 0.862
IC1 "O6'" O O2 0.000 -4.170 -1.932 1.833
IC1 C13 C CH3 0.000 -5.046 -2.565 2.767
IC1 H133 H H 0.000 -5.710 -1.847 3.173
IC1 H132 H H 0.000 -5.603 -3.320 2.274
IC1 H131 H H 0.000 -4.477 -3.000 3.547
IC1 "C5'" C CR16 0.000 -6.326 -1.529 0.927
IC1 "H5'1" H H 0.000 -6.778 -2.057 1.757
IC1 "C4'" C CR6 0.000 -7.129 -0.987 -0.068
IC1 "O4'" O O2 0.000 -8.478 -1.126 0.002
IC1 C12 C CH3 0.000 -8.754 -1.871 1.190
IC1 H123 H H 0.000 -8.280 -2.816 1.132
IC1 H122 H H 0.000 -8.387 -1.343 2.031
IC1 H121 H H 0.000 -9.800 -2.005 1.287
IC1 "C3'" C CR16 0.000 -6.562 -0.296 -1.132
IC1 "H3'1" H H 0.000 -7.197 0.127 -1.900
IC1 "C2'" C CR6 0.000 -5.190 -0.147 -1.212
IC1 "O2'" O O2 0.000 -4.639 0.527 -2.252
IC1 C11 C CH3 0.000 -5.718 0.958 -3.084
IC1 H113 H H 0.000 -6.258 0.114 -3.428
IC1 H112 H H 0.000 -6.364 1.587 -2.528
IC1 H111 H H 0.000 -5.333 1.492 -3.913
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
IC1 O2 n/a C2 START
IC1 C2 O2 C3 .
IC1 C3 C2 C10 .
IC1 C9 C3 C8 .
IC1 C4 C9 H41 .
IC1 H41 C4 . .
IC1 C8 C9 N1 .
IC1 C7 C8 C6 .
IC1 H71 C7 . .
IC1 C6 C7 C5 .
IC1 H61 C6 . .
IC1 C5 C6 H51 .
IC1 H51 C5 . .
IC1 N1 C8 HN1 .
IC1 HN1 N1 . .
IC1 C10 C3 "C1'" .
IC1 H101 C10 . .
IC1 "C1'" C10 "C6'" .
IC1 "C6'" "C1'" "C5'" .
IC1 "O6'" "C6'" C13 .
IC1 C13 "O6'" H131 .
IC1 H133 C13 . .
IC1 H132 C13 . .
IC1 H131 C13 . .
IC1 "C5'" "C6'" "C4'" .
IC1 "H5'1" "C5'" . .
IC1 "C4'" "C5'" "C3'" .
IC1 "O4'" "C4'" C12 .
IC1 C12 "O4'" H121 .
IC1 H123 C12 . .
IC1 H122 C12 . .
IC1 H121 C12 . .
IC1 "C3'" "C4'" "C2'" .
IC1 "H3'1" "C3'" . .
IC1 "C2'" "C3'" "O2'" .
IC1 "O2'" "C2'" C11 .
IC1 C11 "O2'" H111 .
IC1 H113 C11 . .
IC1 H112 C11 . .
IC1 H111 C11 . END
IC1 N1 C2 . ADD
IC1 C4 C5 . ADD
IC1 "C1'" "C2'" . 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
IC1 N1 C2 single 1.340 0.020
IC1 N1 C8 single 1.340 0.020
IC1 HN1 N1 single 1.040 0.020
IC1 C2 O2 double 1.285 0.020
IC1 C3 C2 single 1.490 0.020
IC1 C9 C3 single 1.490 0.020
IC1 C10 C3 double 1.483 0.020
IC1 C4 C5 double 1.390 0.020
IC1 C4 C9 single 1.390 0.020
IC1 H41 C4 single 1.083 0.020
IC1 C5 C6 single 1.390 0.020
IC1 H51 C5 single 1.083 0.020
IC1 C6 C7 double 1.390 0.020
IC1 H61 C6 single 1.083 0.020
IC1 C7 C8 single 1.390 0.020
IC1 H71 C7 single 1.083 0.020
IC1 C8 C9 double 1.490 0.020
IC1 "C1'" C10 single 1.480 0.020
IC1 H101 C10 single 1.077 0.020
IC1 "C1'" "C2'" single 1.487 0.020
IC1 "C6'" "C1'" double 1.487 0.020
IC1 "C2'" "C3'" double 1.390 0.020
IC1 "O2'" "C2'" single 1.370 0.020
IC1 "C3'" "C4'" single 1.390 0.020
IC1 "H3'1" "C3'" single 1.083 0.020
IC1 "C4'" "C5'" double 1.390 0.020
IC1 "O4'" "C4'" single 1.370 0.020
IC1 "C5'" "C6'" single 1.390 0.020
IC1 "H5'1" "C5'" single 1.083 0.020
IC1 "O6'" "C6'" single 1.370 0.020
IC1 C11 "O2'" single 1.426 0.020
IC1 C12 "O4'" single 1.426 0.020
IC1 C13 "O6'" single 1.426 0.020
IC1 H111 C11 single 1.059 0.020
IC1 H112 C11 single 1.059 0.020
IC1 H113 C11 single 1.059 0.020
IC1 H121 C12 single 1.059 0.020
IC1 H122 C12 single 1.059 0.020
IC1 H123 C12 single 1.059 0.020
IC1 H131 C13 single 1.059 0.020
IC1 H132 C13 single 1.059 0.020
IC1 H133 C13 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
IC1 O2 C2 C3 108.000 3.000
IC1 O2 C2 N1 108.000 3.000
IC1 C3 C2 N1 108.000 3.000
IC1 C2 C3 C9 108.000 3.000
IC1 C2 C3 C10 117.000 3.000
IC1 C9 C3 C10 108.000 3.000
IC1 C3 C9 C4 126.000 3.000
IC1 C3 C9 C8 108.000 3.000
IC1 C4 C9 C8 120.000 3.000
IC1 C9 C4 H41 120.000 3.000
IC1 C9 C4 C5 120.000 3.000
IC1 H41 C4 C5 120.000 3.000
IC1 C9 C8 C7 120.000 3.000
IC1 C9 C8 N1 108.000 3.000
IC1 C7 C8 N1 132.000 3.000
IC1 C8 C7 H71 120.000 3.000
IC1 C8 C7 C6 120.000 3.000
IC1 H71 C7 C6 120.000 3.000
IC1 C7 C6 H61 120.000 3.000
IC1 C7 C6 C5 120.000 3.000
IC1 H61 C6 C5 120.000 3.000
IC1 C6 C5 H51 120.000 3.000
IC1 C6 C5 C4 120.000 3.000
IC1 H51 C5 C4 120.000 3.000
IC1 C8 N1 HN1 126.000 3.000
IC1 C8 N1 C2 108.000 3.000
IC1 HN1 N1 C2 126.000 3.000
IC1 C3 C10 H101 120.000 3.000
IC1 C3 C10 "C1'" 120.000 3.000
IC1 H101 C10 "C1'" 120.000 3.000
IC1 C10 "C1'" "C6'" 120.000 3.000
IC1 C10 "C1'" "C2'" 120.000 3.000
IC1 "C6'" "C1'" "C2'" 120.000 3.000
IC1 "C1'" "C6'" "O6'" 120.000 3.000
IC1 "C1'" "C6'" "C5'" 120.000 3.000
IC1 "O6'" "C6'" "C5'" 120.000 3.000
IC1 "C6'" "O6'" C13 120.000 3.000
IC1 "O6'" C13 H133 109.470 3.000
IC1 "O6'" C13 H132 109.470 3.000
IC1 "O6'" C13 H131 109.470 3.000
IC1 H133 C13 H132 109.470 3.000
IC1 H133 C13 H131 109.470 3.000
IC1 H132 C13 H131 109.470 3.000
IC1 "C6'" "C5'" "H5'1" 120.000 3.000
IC1 "C6'" "C5'" "C4'" 120.000 3.000
IC1 "H5'1" "C5'" "C4'" 120.000 3.000
IC1 "C5'" "C4'" "O4'" 120.000 3.000
IC1 "C5'" "C4'" "C3'" 120.000 3.000
IC1 "O4'" "C4'" "C3'" 120.000 3.000
IC1 "C4'" "O4'" C12 120.000 3.000
IC1 "O4'" C12 H123 109.470 3.000
IC1 "O4'" C12 H122 109.470 3.000
IC1 "O4'" C12 H121 109.470 3.000
IC1 H123 C12 H122 109.470 3.000
IC1 H123 C12 H121 109.470 3.000
IC1 H122 C12 H121 109.470 3.000
IC1 "C4'" "C3'" "H3'1" 120.000 3.000
IC1 "C4'" "C3'" "C2'" 120.000 3.000
IC1 "H3'1" "C3'" "C2'" 120.000 3.000
IC1 "C3'" "C2'" "O2'" 120.000 3.000
IC1 "C3'" "C2'" "C1'" 120.000 3.000
IC1 "O2'" "C2'" "C1'" 120.000 3.000
IC1 "C2'" "O2'" C11 120.000 3.000
IC1 "O2'" C11 H113 109.470 3.000
IC1 "O2'" C11 H112 109.470 3.000
IC1 "O2'" C11 H111 109.470 3.000
IC1 H113 C11 H112 109.470 3.000
IC1 H113 C11 H111 109.470 3.000
IC1 H112 C11 H111 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
IC1 CONST_1 O2 C2 C3 C10 0.000 0.000 0
IC1 CONST_2 C2 C3 C9 C8 0.000 0.000 0
IC1 CONST_3 C3 C9 C4 C5 180.000 0.000 0
IC1 CONST_4 C9 C4 C5 C6 0.000 0.000 0
IC1 CONST_5 C3 C9 C8 N1 0.000 0.000 0
IC1 CONST_6 C9 C8 C7 C6 0.000 0.000 0
IC1 CONST_7 C8 C7 C6 C5 0.000 0.000 0
IC1 CONST_8 C7 C6 C5 C4 0.000 0.000 0
IC1 CONST_9 C9 C8 N1 C2 0.000 0.000 0
IC1 CONST_10 C8 N1 C2 O2 180.000 0.000 0
IC1 CONST_11 C2 C3 C10 "C1'" -179.979 0.000 0
IC1 var_1 C3 C10 "C1'" "C6'" -59.989 20.000 1
IC1 CONST_12 C10 "C1'" "C2'" "C3'" 180.000 0.000 0
IC1 CONST_13 C10 "C1'" "C6'" "C5'" 180.000 0.000 0
IC1 var_2 "C1'" "C6'" "O6'" C13 179.988 20.000 1
IC1 var_3 "C6'" "O6'" C13 H131 -179.970 20.000 1
IC1 CONST_14 "C1'" "C6'" "C5'" "C4'" 0.000 0.000 0
IC1 CONST_15 "C6'" "C5'" "C4'" "C3'" 0.000 0.000 0
IC1 var_4 "C5'" "C4'" "O4'" C12 -0.308 20.000 1
IC1 var_5 "C4'" "O4'" C12 H121 -179.981 20.000 1
IC1 CONST_16 "C5'" "C4'" "C3'" "C2'" 0.000 0.000 0
IC1 CONST_17 "C4'" "C3'" "C2'" "O2'" 180.000 0.000 0
IC1 var_6 "C3'" "C2'" "O2'" C11 0.069 20.000 1
IC1 var_7 "C2'" "O2'" C11 H111 179.996 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
IC1 plan-1 N1 0.020
IC1 plan-1 C2 0.020
IC1 plan-1 C8 0.020
IC1 plan-1 HN1 0.020
IC1 plan-1 C3 0.020
IC1 plan-1 O2 0.020
IC1 plan-1 C9 0.020
IC1 plan-1 C10 0.020
IC1 plan-1 C4 0.020
IC1 plan-1 C5 0.020
IC1 plan-1 H41 0.020
IC1 plan-1 C6 0.020
IC1 plan-1 C7 0.020
IC1 plan-1 H51 0.020
IC1 plan-1 H61 0.020
IC1 plan-1 H71 0.020
IC1 plan-1 "C1'" 0.020
IC1 plan-1 H101 0.020
IC1 plan-2 "C1'" 0.020
IC1 plan-2 C10 0.020
IC1 plan-2 "C2'" 0.020
IC1 plan-2 "C6'" 0.020
IC1 plan-2 "C3'" 0.020
IC1 plan-2 "C4'" 0.020
IC1 plan-2 "C5'" 0.020
IC1 plan-2 "O2'" 0.020
IC1 plan-2 "H3'1" 0.020
IC1 plan-2 "O4'" 0.020
IC1 plan-2 "H5'1" 0.020
IC1 plan-2 "O6'" 0.020
IC1 plan-2 H101 0.020
# ------------------------------------------------------
|
