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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
CIE CIE '"2-[[[[(4-CHLORO-6-METHOXY-2-PYRIMID' non-polymer 42 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CIE
#
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
CIE "CL4'" CL CL 0.000 0.000 0.000 0.000
CIE "C4'" C CR6 0.000 -0.880 -0.460 1.424
CIE "C5'" C CR16 0.000 -0.216 -0.665 2.621
CIE "H5'" H H 0.000 0.858 -0.543 2.687
CIE "C6'" C CR6 0.000 -0.961 -1.033 3.739
CIE "O7'" O O2 0.000 -0.353 -1.244 4.931
CIE "C8'" C CH3 0.000 -1.378 -1.601 5.860
CIE "H8'3" H H 0.000 -2.081 -0.812 5.932
CIE "H8'2" H H 0.000 -1.867 -2.479 5.528
CIE "H8'1" H H 0.000 -0.947 -1.776 6.812
CIE "N1'" N NRD6 0.000 -2.277 -1.167 3.621
CIE "N3'" N NRD6 0.000 -2.195 -0.618 1.378
CIE "C2'" C CR6 0.000 -2.875 -0.967 2.457
CIE N14 N NH1 0.000 -4.253 -1.123 2.368
CIE H14 H H 0.000 -4.795 -1.302 3.201
CIE C13 C C 0.000 -4.865 -1.037 1.170
CIE O13 O O 0.000 -4.203 -0.938 0.157
CIE N12 N NH1 0.000 -6.209 -1.062 1.099
CIE H12 H H 0.000 -6.760 -1.063 1.946
CIE S11 S ST 0.000 -6.959 -1.090 -0.377
CIE OBA O OS 0.000 -8.352 -1.037 -0.104
CIE OBB O OS 0.000 -6.305 -2.107 -1.122
CIE C2 C CR6 0.000 -6.574 0.424 -1.192
CIE C3 C CR16 0.000 -5.918 0.408 -2.406
CIE H3 H H 0.000 -5.640 -0.536 -2.858
CIE C4 C CR16 0.000 -5.615 1.594 -3.047
CIE H4 H H 0.000 -5.096 1.576 -3.998
CIE C5 C CR16 0.000 -5.971 2.806 -2.480
CIE H5 H H 0.000 -5.730 3.732 -2.987
CIE C6 C CR16 0.000 -6.633 2.836 -1.270
CIE H6 H H 0.000 -6.912 3.784 -0.828
CIE C1 C CR6 0.000 -6.942 1.641 -0.617
CIE C7 C C 0.000 -7.649 1.666 0.678
CIE O7 O O -0.500 -7.822 0.604 1.317
CIE O8 O O2 -0.500 -8.076 2.748 1.138
CIE C9 C CH2 0.000 -8.704 2.874 2.497
CIE H91 H H 0.000 -7.943 2.629 3.241
CIE H92 H H 0.000 -9.518 2.149 2.558
CIE C10 C CH3 0.000 -9.248 4.279 2.766
CIE H103 H H 0.000 -8.446 4.972 2.797
CIE H102 H H 0.000 -9.920 4.555 1.993
CIE H101 H H 0.000 -9.758 4.292 3.695
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
CIE "CL4'" n/a "C4'" START
CIE "C4'" "CL4'" "N3'" .
CIE "C5'" "C4'" "C6'" .
CIE "H5'" "C5'" . .
CIE "C6'" "C5'" "N1'" .
CIE "O7'" "C6'" "C8'" .
CIE "C8'" "O7'" "H8'1" .
CIE "H8'3" "C8'" . .
CIE "H8'2" "C8'" . .
CIE "H8'1" "C8'" . .
CIE "N1'" "C6'" . .
CIE "N3'" "C4'" "C2'" .
CIE "C2'" "N3'" N14 .
CIE N14 "C2'" C13 .
CIE H14 N14 . .
CIE C13 N14 N12 .
CIE O13 C13 . .
CIE N12 C13 S11 .
CIE H12 N12 . .
CIE S11 N12 C2 .
CIE OBA S11 . .
CIE OBB S11 . .
CIE C2 S11 C3 .
CIE C3 C2 C4 .
CIE H3 C3 . .
CIE C4 C3 C5 .
CIE H4 C4 . .
CIE C5 C4 C6 .
CIE H5 C5 . .
CIE C6 C5 C1 .
CIE H6 C6 . .
CIE C1 C6 C7 .
CIE C7 C1 O8 .
CIE O7 C7 . .
CIE O8 C7 C9 .
CIE C9 O8 C10 .
CIE H91 C9 . .
CIE H92 C9 . .
CIE C10 C9 H101 .
CIE H103 C10 . .
CIE H102 C10 . .
CIE H101 C10 . END
CIE C1 C2 . ADD
CIE "N1'" "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
CIE C1 C2 double 1.487 0.020
CIE C1 C6 single 1.390 0.020
CIE C7 C1 single 1.500 0.020
CIE C3 C2 single 1.390 0.020
CIE C2 S11 single 1.595 0.020
CIE C4 C3 double 1.390 0.020
CIE H3 C3 single 1.083 0.020
CIE C5 C4 single 1.390 0.020
CIE H4 C4 single 1.083 0.020
CIE C6 C5 double 1.390 0.020
CIE H5 C5 single 1.083 0.020
CIE H6 C6 single 1.083 0.020
CIE O7 C7 deloc 1.220 0.020
CIE O8 C7 deloc 1.454 0.020
CIE C9 O8 single 1.426 0.020
CIE C10 C9 single 1.513 0.020
CIE H91 C9 single 1.092 0.020
CIE H92 C9 single 1.092 0.020
CIE H101 C10 single 1.059 0.020
CIE H102 C10 single 1.059 0.020
CIE H103 C10 single 1.059 0.020
CIE OBA S11 double 1.436 0.020
CIE OBB S11 double 1.436 0.020
CIE S11 N12 single 1.600 0.020
CIE N12 C13 single 1.330 0.020
CIE H12 N12 single 1.010 0.020
CIE O13 C13 double 1.220 0.020
CIE C13 N14 single 1.330 0.020
CIE N14 "C2'" single 1.350 0.020
CIE H14 N14 single 1.010 0.020
CIE "N1'" "C2'" single 1.350 0.020
CIE "N1'" "C6'" double 1.350 0.020
CIE "C2'" "N3'" double 1.350 0.020
CIE "N3'" "C4'" single 1.350 0.020
CIE "C4'" "CL4'" single 1.795 0.020
CIE "C5'" "C4'" double 1.390 0.020
CIE "C6'" "C5'" single 1.390 0.020
CIE "H5'" "C5'" single 1.083 0.020
CIE "O7'" "C6'" single 1.370 0.020
CIE "C8'" "O7'" single 1.426 0.020
CIE "H8'1" "C8'" single 1.059 0.020
CIE "H8'2" "C8'" single 1.059 0.020
CIE "H8'3" "C8'" 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
CIE "CL4'" "C4'" "C5'" 120.000 3.000
CIE "CL4'" "C4'" "N3'" 120.000 3.000
CIE "C5'" "C4'" "N3'" 120.000 3.000
CIE "C4'" "C5'" "H5'" 120.000 3.000
CIE "C4'" "C5'" "C6'" 120.000 3.000
CIE "H5'" "C5'" "C6'" 120.000 3.000
CIE "C5'" "C6'" "O7'" 120.000 3.000
CIE "C5'" "C6'" "N1'" 120.000 3.000
CIE "O7'" "C6'" "N1'" 120.000 3.000
CIE "C6'" "O7'" "C8'" 120.000 3.000
CIE "O7'" "C8'" "H8'3" 109.470 3.000
CIE "O7'" "C8'" "H8'2" 109.470 3.000
CIE "O7'" "C8'" "H8'1" 109.470 3.000
CIE "H8'3" "C8'" "H8'2" 109.470 3.000
CIE "H8'3" "C8'" "H8'1" 109.470 3.000
CIE "H8'2" "C8'" "H8'1" 109.470 3.000
CIE "C6'" "N1'" "C2'" 120.000 3.000
CIE "C4'" "N3'" "C2'" 120.000 3.000
CIE "N3'" "C2'" N14 120.000 3.000
CIE "N3'" "C2'" "N1'" 120.000 3.000
CIE N14 "C2'" "N1'" 120.000 3.000
CIE "C2'" N14 H14 120.000 3.000
CIE "C2'" N14 C13 120.000 3.000
CIE H14 N14 C13 120.000 3.000
CIE N14 C13 O13 123.000 3.000
CIE N14 C13 N12 120.000 3.000
CIE O13 C13 N12 123.000 3.000
CIE C13 N12 H12 120.000 3.000
CIE C13 N12 S11 120.000 3.000
CIE H12 N12 S11 120.000 3.000
CIE N12 S11 OBA 109.500 3.000
CIE N12 S11 OBB 109.500 3.000
CIE N12 S11 C2 109.500 3.000
CIE OBA S11 OBB 109.500 3.000
CIE OBA S11 C2 109.500 3.000
CIE OBB S11 C2 109.500 3.000
CIE S11 C2 C3 120.000 3.000
CIE S11 C2 C1 120.000 3.000
CIE C3 C2 C1 120.000 3.000
CIE C2 C3 H3 120.000 3.000
CIE C2 C3 C4 120.000 3.000
CIE H3 C3 C4 120.000 3.000
CIE C3 C4 H4 120.000 3.000
CIE C3 C4 C5 120.000 3.000
CIE H4 C4 C5 120.000 3.000
CIE C4 C5 H5 120.000 3.000
CIE C4 C5 C6 120.000 3.000
CIE H5 C5 C6 120.000 3.000
CIE C5 C6 H6 120.000 3.000
CIE C5 C6 C1 120.000 3.000
CIE H6 C6 C1 120.000 3.000
CIE C6 C1 C7 120.000 3.000
CIE C6 C1 C2 120.000 3.000
CIE C7 C1 C2 120.000 3.000
CIE C1 C7 O7 120.500 3.000
CIE C1 C7 O8 120.000 3.000
CIE O7 C7 O8 119.000 3.000
CIE C7 O8 C9 120.000 3.000
CIE O8 C9 H91 109.470 3.000
CIE O8 C9 H92 109.470 3.000
CIE O8 C9 C10 109.470 3.000
CIE H91 C9 H92 107.900 3.000
CIE H91 C9 C10 109.470 3.000
CIE H92 C9 C10 109.470 3.000
CIE C9 C10 H103 109.470 3.000
CIE C9 C10 H102 109.470 3.000
CIE C9 C10 H101 109.470 3.000
CIE H103 C10 H102 109.470 3.000
CIE H103 C10 H101 109.470 3.000
CIE H102 C10 H101 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
CIE CONST_1 "CL4'" "C4'" "C5'" "C6'" 180.000 0.000 0
CIE CONST_2 "C4'" "C5'" "C6'" "N1'" 0.000 0.000 0
CIE var_1 "C5'" "C6'" "O7'" "C8'" 179.945 20.000 1
CIE var_2 "C6'" "O7'" "C8'" "H8'1" 179.994 20.000 1
CIE CONST_3 "C5'" "C6'" "N1'" "C2'" 0.000 0.000 0
CIE CONST_4 "C6'" "N1'" "C2'" "N3'" 0.000 0.000 0
CIE CONST_5 "CL4'" "C4'" "N3'" "C2'" 180.000 0.000 0
CIE CONST_6 "C4'" "N3'" "C2'" N14 180.000 0.000 0
CIE var_3 "N3'" "C2'" N14 C13 5.930 20.000 1
CIE CONST_7 "C2'" N14 C13 N12 180.000 0.000 0
CIE CONST_8 N14 C13 N12 S11 180.000 0.000 0
CIE var_4 C13 N12 S11 C2 -64.288 20.000 1
CIE var_5 N12 S11 C2 C3 120.548 20.000 1
CIE CONST_9 S11 C2 C3 C4 180.000 0.000 0
CIE CONST_10 C2 C3 C4 C5 0.000 0.000 0
CIE CONST_11 C3 C4 C5 C6 0.000 0.000 0
CIE CONST_12 C4 C5 C6 C1 0.000 0.000 0
CIE CONST_13 C5 C6 C1 C7 180.000 0.000 0
CIE CONST_14 C6 C1 C2 S11 180.000 0.000 0
CIE var_6 C6 C1 C7 O8 6.231 20.000 1
CIE var_7 C1 C7 O8 C9 -174.810 20.000 1
CIE var_8 C7 O8 C9 C10 -175.069 20.000 1
CIE var_9 O8 C9 C10 H101 174.751 20.000 3
loop_
_chem_comp_chir.comp_id
_chem_comp_chir.id
_chem_comp_chir.atom_id_centre
_chem_comp_chir.atom_id_1
_chem_comp_chir.atom_id_2
_chem_comp_chir.atom_id_3
_chem_comp_chir.volume_sign
CIE chir_01 S11 C2 OBA OBB negativ
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
CIE plan-1 C1 0.020
CIE plan-1 C2 0.020
CIE plan-1 C6 0.020
CIE plan-1 C7 0.020
CIE plan-1 C3 0.020
CIE plan-1 C4 0.020
CIE plan-1 C5 0.020
CIE plan-1 S11 0.020
CIE plan-1 H3 0.020
CIE plan-1 H4 0.020
CIE plan-1 H5 0.020
CIE plan-1 H6 0.020
CIE plan-2 C7 0.020
CIE plan-2 C1 0.020
CIE plan-2 O7 0.020
CIE plan-2 O8 0.020
CIE plan-3 N12 0.020
CIE plan-3 S11 0.020
CIE plan-3 C13 0.020
CIE plan-3 H12 0.020
CIE plan-4 C13 0.020
CIE plan-4 N12 0.020
CIE plan-4 O13 0.020
CIE plan-4 N14 0.020
CIE plan-4 H12 0.020
CIE plan-4 H14 0.020
CIE plan-5 N14 0.020
CIE plan-5 C13 0.020
CIE plan-5 "C2'" 0.020
CIE plan-5 H14 0.020
CIE plan-6 "N1'" 0.020
CIE plan-6 "C2'" 0.020
CIE plan-6 "C6'" 0.020
CIE plan-6 "N3'" 0.020
CIE plan-6 "C4'" 0.020
CIE plan-6 "C5'" 0.020
CIE plan-6 N14 0.020
CIE plan-6 "CL4'" 0.020
CIE plan-6 "H5'" 0.020
CIE plan-6 "O7'" 0.020
CIE plan-6 H14 0.020
# ------------------------------------------------------
|
