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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
SC4 SC4 '1[2-CHLORO-4-METHOXY-PHENYL-OXYMETHY' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SC4
#
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
SC4 CL3 CL CL 0.000 0.000 0.000 0.000
SC4 C20 C CR6 0.000 -0.231 -0.242 -1.703
SC4 C19 C CR16 0.000 0.812 -0.701 -2.485
SC4 H19 H H 0.000 1.774 -0.911 -2.033
SC4 C18 C CR16 0.000 0.630 -0.894 -3.841
SC4 H18 H H 0.000 1.450 -1.248 -4.452
SC4 C17 C CR16 0.000 -0.600 -0.633 -4.419
SC4 H17 H H 0.000 -0.741 -0.785 -5.482
SC4 C15 C CR6 0.000 -1.467 0.014 -2.280
SC4 C16 C CR6 0.000 -1.649 -0.180 -3.641
SC4 CL2 CL CL 0.000 -3.191 0.147 -4.368
SC4 O2 O O2 0.000 -2.497 0.461 -1.512
SC4 C14 C CH2 0.000 -3.194 -0.693 -1.043
SC4 H141 H H 0.000 -2.514 -1.315 -0.457
SC4 H142 H H 0.000 -3.564 -1.266 -1.896
SC4 C11 C CR6 0.000 -4.354 -0.265 -0.182
SC4 C12 C CR16 0.000 -5.592 -0.036 -0.753
SC4 H12 H H 0.000 -5.728 -0.163 -1.820
SC4 C13 C CR16 0.000 -6.655 0.355 0.037
SC4 H13 H H 0.000 -7.624 0.535 -0.411
SC4 C8 C CR6 0.000 -6.482 0.518 1.399
SC4 C9 C CR16 0.000 -5.243 0.292 1.969
SC4 H9 H H 0.000 -5.105 0.425 3.035
SC4 C10 C CR16 0.000 -4.180 -0.103 1.180
SC4 H10 H H 0.000 -3.211 -0.285 1.628
SC4 C7 C CH2 0.000 -7.642 0.945 2.260
SC4 H71 H H 0.000 -8.320 1.568 1.674
SC4 H72 H H 0.000 -7.270 1.518 3.113
SC4 O1 O O2 0.000 -8.338 -0.210 2.728
SC4 C3 C CR6 0.000 -9.369 0.236 3.496
SC4 C2 C CR16 0.000 -9.557 1.597 3.681
SC4 H2 H H 0.000 -8.883 2.305 3.214
SC4 C4 C CR6 0.000 -10.232 -0.670 4.095
SC4 CL1 CL CL 0.000 -9.997 -2.375 3.864
SC4 C5 C CR16 0.000 -11.276 -0.217 4.879
SC4 H5 H H 0.000 -11.944 -0.925 5.353
SC4 C6 C CR6 0.000 -11.467 1.144 5.058
SC4 C1 C CR16 0.000 -10.603 2.050 4.461
SC4 H1 H H 0.000 -10.749 3.114 4.605
SC4 O3 O O2 0.000 -12.497 1.591 5.826
SC4 C21 C CH3 0.000 -13.194 0.436 6.295
SC4 H213 H H 0.000 -13.554 -0.120 5.469
SC4 H212 H H 0.000 -12.535 -0.167 6.865
SC4 H211 H H 0.000 -14.009 0.736 6.901
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
SC4 CL3 n/a C20 START
SC4 C20 CL3 C15 .
SC4 C19 C20 C18 .
SC4 H19 C19 . .
SC4 C18 C19 C17 .
SC4 H18 C18 . .
SC4 C17 C18 H17 .
SC4 H17 C17 . .
SC4 C15 C20 O2 .
SC4 C16 C15 CL2 .
SC4 CL2 C16 . .
SC4 O2 C15 C14 .
SC4 C14 O2 C11 .
SC4 H141 C14 . .
SC4 H142 C14 . .
SC4 C11 C14 C12 .
SC4 C12 C11 C13 .
SC4 H12 C12 . .
SC4 C13 C12 C8 .
SC4 H13 C13 . .
SC4 C8 C13 C7 .
SC4 C9 C8 C10 .
SC4 H9 C9 . .
SC4 C10 C9 H10 .
SC4 H10 C10 . .
SC4 C7 C8 O1 .
SC4 H71 C7 . .
SC4 H72 C7 . .
SC4 O1 C7 C3 .
SC4 C3 O1 C4 .
SC4 C2 C3 H2 .
SC4 H2 C2 . .
SC4 C4 C3 C5 .
SC4 CL1 C4 . .
SC4 C5 C4 C6 .
SC4 H5 C5 . .
SC4 C6 C5 O3 .
SC4 C1 C6 H1 .
SC4 H1 C1 . .
SC4 O3 C6 C21 .
SC4 C21 O3 H211 .
SC4 H213 C21 . .
SC4 H212 C21 . .
SC4 H211 C21 . END
SC4 C1 C2 . ADD
SC4 C10 C11 . ADD
SC4 C16 C17 . 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
SC4 C1 C2 double 1.390 0.020
SC4 C1 C6 single 1.390 0.020
SC4 H1 C1 single 1.083 0.020
SC4 C2 C3 single 1.390 0.020
SC4 H2 C2 single 1.083 0.020
SC4 C4 C3 double 1.487 0.020
SC4 C3 O1 single 1.370 0.020
SC4 CL1 C4 single 1.795 0.020
SC4 C5 C4 single 1.390 0.020
SC4 CL2 C16 single 1.795 0.020
SC4 C20 CL3 single 1.795 0.020
SC4 C6 C5 double 1.390 0.020
SC4 H5 C5 single 1.083 0.020
SC4 O3 C6 single 1.370 0.020
SC4 O1 C7 single 1.426 0.020
SC4 C7 C8 single 1.511 0.020
SC4 H71 C7 single 1.092 0.020
SC4 H72 C7 single 1.092 0.020
SC4 C10 C11 double 1.390 0.020
SC4 C10 C9 single 1.390 0.020
SC4 H10 C10 single 1.083 0.020
SC4 C12 C11 single 1.390 0.020
SC4 C11 C14 single 1.511 0.020
SC4 C13 C12 double 1.390 0.020
SC4 H12 C12 single 1.083 0.020
SC4 C8 C13 single 1.390 0.020
SC4 H13 C13 single 1.083 0.020
SC4 C9 C8 double 1.390 0.020
SC4 H9 C9 single 1.083 0.020
SC4 C21 O3 single 1.426 0.020
SC4 H211 C21 single 1.059 0.020
SC4 H212 C21 single 1.059 0.020
SC4 H213 C21 single 1.059 0.020
SC4 C14 O2 single 1.426 0.020
SC4 H141 C14 single 1.092 0.020
SC4 H142 C14 single 1.092 0.020
SC4 O2 C15 single 1.370 0.020
SC4 C16 C17 double 1.390 0.020
SC4 C16 C15 single 1.487 0.020
SC4 C17 C18 single 1.390 0.020
SC4 H17 C17 single 1.083 0.020
SC4 C18 C19 double 1.390 0.020
SC4 H18 C18 single 1.083 0.020
SC4 C19 C20 single 1.390 0.020
SC4 H19 C19 single 1.083 0.020
SC4 C15 C20 double 1.487 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
SC4 CL3 C20 C19 120.000 3.000
SC4 CL3 C20 C15 120.000 3.000
SC4 C19 C20 C15 120.000 3.000
SC4 C20 C19 H19 120.000 3.000
SC4 C20 C19 C18 120.000 3.000
SC4 H19 C19 C18 120.000 3.000
SC4 C19 C18 H18 120.000 3.000
SC4 C19 C18 C17 120.000 3.000
SC4 H18 C18 C17 120.000 3.000
SC4 C18 C17 H17 120.000 3.000
SC4 C18 C17 C16 120.000 3.000
SC4 H17 C17 C16 120.000 3.000
SC4 C20 C15 C16 120.000 3.000
SC4 C20 C15 O2 120.000 3.000
SC4 C16 C15 O2 120.000 3.000
SC4 C15 C16 CL2 120.000 3.000
SC4 C15 C16 C17 120.000 3.000
SC4 CL2 C16 C17 120.000 3.000
SC4 C15 O2 C14 120.000 3.000
SC4 O2 C14 H141 109.470 3.000
SC4 O2 C14 H142 109.470 3.000
SC4 O2 C14 C11 109.470 3.000
SC4 H141 C14 H142 107.900 3.000
SC4 H141 C14 C11 109.470 3.000
SC4 H142 C14 C11 109.470 3.000
SC4 C14 C11 C12 120.000 3.000
SC4 C14 C11 C10 120.000 3.000
SC4 C12 C11 C10 120.000 3.000
SC4 C11 C12 H12 120.000 3.000
SC4 C11 C12 C13 120.000 3.000
SC4 H12 C12 C13 120.000 3.000
SC4 C12 C13 H13 120.000 3.000
SC4 C12 C13 C8 120.000 3.000
SC4 H13 C13 C8 120.000 3.000
SC4 C13 C8 C9 120.000 3.000
SC4 C13 C8 C7 120.000 3.000
SC4 C9 C8 C7 120.000 3.000
SC4 C8 C9 H9 120.000 3.000
SC4 C8 C9 C10 120.000 3.000
SC4 H9 C9 C10 120.000 3.000
SC4 C9 C10 H10 120.000 3.000
SC4 C9 C10 C11 120.000 3.000
SC4 H10 C10 C11 120.000 3.000
SC4 C8 C7 H71 109.470 3.000
SC4 C8 C7 H72 109.470 3.000
SC4 C8 C7 O1 109.470 3.000
SC4 H71 C7 H72 107.900 3.000
SC4 H71 C7 O1 109.470 3.000
SC4 H72 C7 O1 109.470 3.000
SC4 C7 O1 C3 120.000 3.000
SC4 O1 C3 C2 120.000 3.000
SC4 O1 C3 C4 120.000 3.000
SC4 C2 C3 C4 120.000 3.000
SC4 C3 C2 H2 120.000 3.000
SC4 C3 C2 C1 120.000 3.000
SC4 H2 C2 C1 120.000 3.000
SC4 C3 C4 CL1 120.000 3.000
SC4 C3 C4 C5 120.000 3.000
SC4 CL1 C4 C5 120.000 3.000
SC4 C4 C5 H5 120.000 3.000
SC4 C4 C5 C6 120.000 3.000
SC4 H5 C5 C6 120.000 3.000
SC4 C5 C6 C1 120.000 3.000
SC4 C5 C6 O3 120.000 3.000
SC4 C1 C6 O3 120.000 3.000
SC4 C6 C1 H1 120.000 3.000
SC4 C6 C1 C2 120.000 3.000
SC4 H1 C1 C2 120.000 3.000
SC4 C6 O3 C21 120.000 3.000
SC4 O3 C21 H213 109.470 3.000
SC4 O3 C21 H212 109.470 3.000
SC4 O3 C21 H211 109.470 3.000
SC4 H213 C21 H212 109.470 3.000
SC4 H213 C21 H211 109.470 3.000
SC4 H212 C21 H211 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
SC4 CONST_1 CL3 C20 C19 C18 180.000 0.000 0
SC4 CONST_2 C20 C19 C18 C17 0.000 0.000 0
SC4 CONST_3 C19 C18 C17 C16 0.000 0.000 0
SC4 CONST_4 CL3 C20 C15 O2 0.000 0.000 0
SC4 CONST_5 C20 C15 C16 CL2 180.000 0.000 0
SC4 CONST_6 C15 C16 C17 C18 0.000 0.000 0
SC4 var_1 C20 C15 O2 C14 -90.260 20.000 1
SC4 var_2 C15 O2 C14 C11 180.000 20.000 1
SC4 var_3 O2 C14 C11 C12 90.012 20.000 2
SC4 CONST_7 C14 C11 C12 C13 180.000 0.000 0
SC4 CONST_8 C11 C12 C13 C8 0.000 0.000 0
SC4 CONST_9 C12 C13 C8 C7 180.000 0.000 0
SC4 CONST_10 C13 C8 C9 C10 0.000 0.000 0
SC4 CONST_11 C8 C9 C10 C11 0.000 0.000 0
SC4 CONST_12 C9 C10 C11 C14 180.000 0.000 0
SC4 var_4 C13 C8 C7 O1 89.983 20.000 2
SC4 var_5 C8 C7 O1 C3 -179.998 20.000 1
SC4 var_6 C7 O1 C3 C4 -179.981 20.000 1
SC4 CONST_13 O1 C3 C2 C1 180.000 0.000 0
SC4 CONST_14 O1 C3 C4 C5 180.000 0.000 0
SC4 CONST_15 C3 C4 C5 C6 0.000 0.000 0
SC4 CONST_16 C4 C5 C6 O3 180.000 0.000 0
SC4 CONST_17 C5 C6 C1 C2 0.000 0.000 0
SC4 CONST_18 C6 C1 C2 C3 0.000 0.000 0
SC4 var_7 C5 C6 O3 C21 -0.264 20.000 1
SC4 var_8 C6 O3 C21 H211 -179.960 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
SC4 plan-1 C1 0.020
SC4 plan-1 C2 0.020
SC4 plan-1 C6 0.020
SC4 plan-1 H1 0.020
SC4 plan-1 C3 0.020
SC4 plan-1 C4 0.020
SC4 plan-1 C5 0.020
SC4 plan-1 H2 0.020
SC4 plan-1 O1 0.020
SC4 plan-1 CL1 0.020
SC4 plan-1 H5 0.020
SC4 plan-1 O3 0.020
SC4 plan-2 C10 0.020
SC4 plan-2 C11 0.020
SC4 plan-2 C9 0.020
SC4 plan-2 H10 0.020
SC4 plan-2 C12 0.020
SC4 plan-2 C13 0.020
SC4 plan-2 C8 0.020
SC4 plan-2 C14 0.020
SC4 plan-2 H12 0.020
SC4 plan-2 H13 0.020
SC4 plan-2 C7 0.020
SC4 plan-2 H9 0.020
SC4 plan-3 C16 0.020
SC4 plan-3 CL2 0.020
SC4 plan-3 C17 0.020
SC4 plan-3 C15 0.020
SC4 plan-3 C18 0.020
SC4 plan-3 C19 0.020
SC4 plan-3 C20 0.020
SC4 plan-3 H17 0.020
SC4 plan-3 H18 0.020
SC4 plan-3 H19 0.020
SC4 plan-3 CL3 0.020
SC4 plan-3 O2 0.020
# ------------------------------------------------------
|
