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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
CL4 CL4 'N-{3-[5-(6-AMINO-PURIN-9-YL)-3,4-DIH' non-polymer 53 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CL4
#
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
CL4 O34 O O -1.000 0.000 0.000 0.000
CL4 N32 N N 1.000 -1.203 -0.154 0.108
CL4 O33 O O 0.000 -1.967 0.687 -0.334
CL4 C25 C CR6 0.000 -1.739 -1.362 0.775
CL4 C24 C CR16 0.000 -0.867 -2.316 1.276
CL4 H24 H H 0.000 0.202 -2.173 1.178
CL4 C23 C CR6 0.000 -1.356 -3.450 1.901
CL4 O28 O OH1 0.000 -0.495 -4.381 2.390
CL4 H28 H H 0.000 -0.275 -4.167 3.307
CL4 C26 C CR16 0.000 -3.100 -1.532 0.895
CL4 H26 H H 0.000 -3.776 -0.783 0.502
CL4 C27 C CR6 0.000 -3.609 -2.672 1.523
CL4 C22 C CR6 0.000 -2.729 -3.633 2.035
CL4 O29 O OH1 0.000 -3.213 -4.743 2.647
CL4 H29 H H 0.000 -3.308 -4.572 3.594
CL4 C30 C C 0.000 -5.068 -2.858 1.654
CL4 O31 O O 0.000 -5.507 -3.851 2.202
CL4 N3 N NH1 0.000 -5.911 -1.928 1.166
CL4 HN3 H H 0.000 -5.545 -1.104 0.710
CL4 C2 C CH2 0.000 -7.359 -2.112 1.295
CL4 HC21 H H 0.000 -7.623 -2.181 2.352
CL4 HC22 H H 0.000 -7.655 -3.032 0.787
CL4 C1 C C1 0.000 -8.073 -0.940 0.673
CL4 HC1 H H 0.000 -7.843 0.062 0.994
CL4 C4 C C1 0.000 -8.972 -1.139 -0.258
CL4 HC4 H H 0.000 -9.202 -2.141 -0.579
CL4 C5 C CH1 0.000 -9.686 0.033 -0.880
CL4 HC5 H H 0.000 -10.759 -0.006 -0.649
CL4 C7 C CH1 0.000 -9.465 0.050 -2.409
CL4 HC7 H H 0.000 -8.540 -0.482 -2.670
CL4 O8 O OH1 0.000 -10.584 -0.529 -3.083
CL4 HO8 H H 0.000 -10.683 -1.451 -2.810
CL4 C9 C CH1 0.000 -9.342 1.553 -2.755
CL4 HC9 H H 0.000 -8.355 1.768 -3.188
CL4 O10 O OH1 0.000 -10.379 1.947 -3.654
CL4 H10 H H 0.000 -10.298 1.447 -4.477
CL4 C11 C CH1 0.000 -9.499 2.263 -1.392
CL4 H11 H H 0.000 -10.544 2.569 -1.238
CL4 O6 O O2 0.000 -9.117 1.275 -0.411
CL4 N12 N NR5 0.000 -8.612 3.426 -1.317
CL4 C21 C CR56 0.000 -8.895 4.693 -1.761
CL4 C15 C CR56 0.000 -7.752 5.465 -1.485
CL4 N14 N NRD5 0.000 -6.852 4.645 -0.890
CL4 C13 C CR15 0.000 -7.353 3.448 -0.793
CL4 H13 H H 0.000 -6.845 2.595 -0.361
CL4 N20 N NRD6 0.000 -9.938 5.271 -2.346
CL4 C19 C CR16 0.000 -9.907 6.549 -2.662
CL4 H19 H H 0.000 -10.774 6.989 -3.140
CL4 N18 N NRD6 0.000 -8.860 7.315 -2.417
CL4 C16 C CR6 0.000 -7.770 6.825 -1.834
CL4 N17 N NH2 0.000 -6.677 7.635 -1.582
CL4 H172 H H 0.000 -5.847 7.257 -1.136
CL4 H171 H H 0.000 -6.693 8.617 -1.839
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
CL4 O34 n/a N32 START
CL4 N32 O34 C25 .
CL4 O33 N32 . .
CL4 C25 N32 C26 .
CL4 C24 C25 C23 .
CL4 H24 C24 . .
CL4 C23 C24 O28 .
CL4 O28 C23 H28 .
CL4 H28 O28 . .
CL4 C26 C25 C27 .
CL4 H26 C26 . .
CL4 C27 C26 C30 .
CL4 C22 C27 O29 .
CL4 O29 C22 H29 .
CL4 H29 O29 . .
CL4 C30 C27 N3 .
CL4 O31 C30 . .
CL4 N3 C30 C2 .
CL4 HN3 N3 . .
CL4 C2 N3 C1 .
CL4 HC21 C2 . .
CL4 HC22 C2 . .
CL4 C1 C2 C4 .
CL4 HC1 C1 . .
CL4 C4 C1 C5 .
CL4 HC4 C4 . .
CL4 C5 C4 C7 .
CL4 HC5 C5 . .
CL4 C7 C5 C9 .
CL4 HC7 C7 . .
CL4 O8 C7 HO8 .
CL4 HO8 O8 . .
CL4 C9 C7 C11 .
CL4 HC9 C9 . .
CL4 O10 C9 H10 .
CL4 H10 O10 . .
CL4 C11 C9 N12 .
CL4 H11 C11 . .
CL4 O6 C11 . .
CL4 N12 C11 C21 .
CL4 C21 N12 N20 .
CL4 C15 C21 N14 .
CL4 N14 C15 C13 .
CL4 C13 N14 H13 .
CL4 H13 C13 . .
CL4 N20 C21 C19 .
CL4 C19 N20 N18 .
CL4 H19 C19 . .
CL4 N18 C19 C16 .
CL4 C16 N18 N17 .
CL4 N17 C16 H171 .
CL4 H172 N17 . .
CL4 H171 N17 . END
CL4 C5 O6 . ADD
CL4 N12 C13 . ADD
CL4 C15 C16 . ADD
CL4 C22 C23 . 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
CL4 C1 C2 single 1.510 0.020
CL4 C4 C1 double 1.330 0.020
CL4 HC1 C1 single 1.077 0.020
CL4 C2 N3 single 1.450 0.020
CL4 HC21 C2 single 1.092 0.020
CL4 HC22 C2 single 1.092 0.020
CL4 N3 C30 single 1.330 0.020
CL4 HN3 N3 single 1.010 0.020
CL4 C5 C4 single 1.510 0.020
CL4 HC4 C4 single 1.077 0.020
CL4 C5 O6 single 1.426 0.020
CL4 C7 C5 single 1.524 0.020
CL4 HC5 C5 single 1.099 0.020
CL4 O6 C11 single 1.426 0.020
CL4 O8 C7 single 1.432 0.020
CL4 C9 C7 single 1.524 0.020
CL4 HC7 C7 single 1.099 0.020
CL4 HO8 O8 single 0.967 0.020
CL4 O10 C9 single 1.432 0.020
CL4 C11 C9 single 1.524 0.020
CL4 HC9 C9 single 1.099 0.020
CL4 H10 O10 single 0.967 0.020
CL4 N12 C11 single 1.485 0.020
CL4 H11 C11 single 1.099 0.020
CL4 N12 C13 single 1.337 0.020
CL4 C21 N12 single 1.337 0.020
CL4 C13 N14 double 1.350 0.020
CL4 H13 C13 single 1.083 0.020
CL4 N14 C15 single 1.350 0.020
CL4 C15 C16 double 1.490 0.020
CL4 C15 C21 single 1.490 0.020
CL4 N17 C16 single 1.355 0.020
CL4 C16 N18 single 1.350 0.020
CL4 H171 N17 single 1.010 0.020
CL4 H172 N17 single 1.010 0.020
CL4 N18 C19 double 1.337 0.020
CL4 C19 N20 single 1.337 0.020
CL4 H19 C19 single 1.083 0.020
CL4 N20 C21 double 1.355 0.020
CL4 C22 C23 double 1.487 0.020
CL4 C22 C27 single 1.487 0.020
CL4 O29 C22 single 1.362 0.020
CL4 C23 C24 single 1.390 0.020
CL4 O28 C23 single 1.362 0.020
CL4 C24 C25 double 1.390 0.020
CL4 H24 C24 single 1.083 0.020
CL4 C26 C25 single 1.390 0.020
CL4 C25 N32 single 1.400 0.020
CL4 C27 C26 double 1.390 0.020
CL4 H26 C26 single 1.083 0.020
CL4 C30 C27 single 1.500 0.020
CL4 H28 O28 single 0.967 0.020
CL4 H29 O29 single 0.967 0.020
CL4 O31 C30 double 1.220 0.020
CL4 O33 N32 double 1.220 0.020
CL4 N32 O34 single 1.400 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
CL4 O34 N32 O33 120.000 3.000
CL4 O34 N32 C25 120.000 3.000
CL4 O33 N32 C25 120.000 3.000
CL4 N32 C25 C24 120.000 3.000
CL4 N32 C25 C26 120.000 3.000
CL4 C24 C25 C26 120.000 3.000
CL4 C25 C24 H24 120.000 3.000
CL4 C25 C24 C23 120.000 3.000
CL4 H24 C24 C23 120.000 3.000
CL4 C24 C23 O28 120.000 3.000
CL4 C24 C23 C22 120.000 3.000
CL4 O28 C23 C22 120.000 3.000
CL4 C23 O28 H28 109.470 3.000
CL4 C25 C26 H26 120.000 3.000
CL4 C25 C26 C27 120.000 3.000
CL4 H26 C26 C27 120.000 3.000
CL4 C26 C27 C22 120.000 3.000
CL4 C26 C27 C30 120.000 3.000
CL4 C22 C27 C30 120.000 3.000
CL4 C27 C22 O29 120.000 3.000
CL4 C27 C22 C23 120.000 3.000
CL4 O29 C22 C23 120.000 3.000
CL4 C22 O29 H29 109.470 3.000
CL4 C27 C30 O31 120.500 3.000
CL4 C27 C30 N3 120.000 3.000
CL4 O31 C30 N3 123.000 3.000
CL4 C30 N3 HN3 120.000 3.000
CL4 C30 N3 C2 121.500 3.000
CL4 HN3 N3 C2 118.500 3.000
CL4 N3 C2 HC21 109.470 3.000
CL4 N3 C2 HC22 109.470 3.000
CL4 N3 C2 C1 111.600 3.000
CL4 HC21 C2 HC22 107.900 3.000
CL4 HC21 C2 C1 109.470 3.000
CL4 HC22 C2 C1 109.470 3.000
CL4 C2 C1 HC1 120.000 3.000
CL4 C2 C1 C4 120.000 3.000
CL4 HC1 C1 C4 120.000 3.000
CL4 C1 C4 HC4 120.000 3.000
CL4 C1 C4 C5 120.000 3.000
CL4 HC4 C4 C5 120.000 3.000
CL4 C4 C5 HC5 108.810 3.000
CL4 C4 C5 C7 109.470 3.000
CL4 C4 C5 O6 109.500 3.000
CL4 HC5 C5 C7 108.340 3.000
CL4 HC5 C5 O6 109.470 3.000
CL4 C7 C5 O6 109.470 3.000
CL4 C5 C7 HC7 108.340 3.000
CL4 C5 C7 O8 109.470 3.000
CL4 C5 C7 C9 111.000 3.000
CL4 HC7 C7 O8 109.470 3.000
CL4 HC7 C7 C9 108.340 3.000
CL4 O8 C7 C9 109.470 3.000
CL4 C7 O8 HO8 109.470 3.000
CL4 C7 C9 HC9 108.340 3.000
CL4 C7 C9 O10 109.470 3.000
CL4 C7 C9 C11 111.000 3.000
CL4 HC9 C9 O10 109.470 3.000
CL4 HC9 C9 C11 108.340 3.000
CL4 O10 C9 C11 109.470 3.000
CL4 C9 O10 H10 109.470 3.000
CL4 C9 C11 H11 108.340 3.000
CL4 C9 C11 O6 109.470 3.000
CL4 C9 C11 N12 109.470 3.000
CL4 H11 C11 O6 109.470 3.000
CL4 H11 C11 N12 109.470 3.000
CL4 O6 C11 N12 109.470 3.000
CL4 C11 O6 C5 111.800 3.000
CL4 C11 N12 C21 126.000 3.000
CL4 C11 N12 C13 126.000 3.000
CL4 C21 N12 C13 108.000 3.000
CL4 N12 C21 C15 108.000 3.000
CL4 N12 C21 N20 132.000 3.000
CL4 C15 C21 N20 120.000 3.000
CL4 C21 C15 N14 108.000 3.000
CL4 C21 C15 C16 120.000 3.000
CL4 N14 C15 C16 132.000 3.000
CL4 C15 N14 C13 108.000 3.000
CL4 N14 C13 H13 126.000 3.000
CL4 N14 C13 N12 108.000 3.000
CL4 H13 C13 N12 126.000 3.000
CL4 C21 N20 C19 120.000 3.000
CL4 N20 C19 H19 120.000 3.000
CL4 N20 C19 N18 120.000 3.000
CL4 H19 C19 N18 120.000 3.000
CL4 C19 N18 C16 120.000 3.000
CL4 N18 C16 N17 120.000 3.000
CL4 N18 C16 C15 120.000 3.000
CL4 N17 C16 C15 120.000 3.000
CL4 C16 N17 H172 120.000 3.000
CL4 C16 N17 H171 120.000 3.000
CL4 H172 N17 H171 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
CL4 var_1 O34 N32 C25 C26 -179.990 20.000 1
CL4 CONST_1 N32 C25 C24 C23 180.000 0.000 0
CL4 CONST_2 C25 C24 C23 O28 180.000 0.000 0
CL4 var_2 C24 C23 O28 H28 89.991 20.000 1
CL4 CONST_3 N32 C25 C26 C27 180.000 0.000 0
CL4 CONST_4 C25 C26 C27 C30 180.000 0.000 0
CL4 CONST_5 C26 C27 C22 O29 180.000 0.000 0
CL4 CONST_6 C27 C22 C23 C24 0.000 0.000 0
CL4 var_3 C27 C22 O29 H29 -90.530 20.000 1
CL4 var_4 C26 C27 C30 N3 0.065 20.000 1
CL4 CONST_7 C27 C30 N3 C2 180.000 0.000 0
CL4 var_5 C30 N3 C2 C1 179.989 20.000 3
CL4 var_6 N3 C2 C1 C4 124.962 20.000 1
CL4 CONST_8 C2 C1 C4 C5 -179.982 0.000 0
CL4 var_7 C1 C4 C5 C7 121.922 20.000 1
CL4 var_8 C4 C5 O6 C11 150.000 20.000 1
CL4 var_9 C4 C5 C7 C9 -150.000 20.000 3
CL4 var_10 C5 C7 O8 HO8 -61.476 20.000 1
CL4 var_11 C5 C7 C9 C11 0.000 20.000 3
CL4 var_12 C7 C9 O10 H10 -61.447 20.000 1
CL4 var_13 C7 C9 C11 N12 150.000 20.000 3
CL4 var_14 C9 C11 O6 C5 -30.000 20.000 1
CL4 var_15 C9 C11 N12 C21 86.510 20.000 1
CL4 CONST_9 C11 N12 C13 N14 180.000 0.000 0
CL4 CONST_10 C11 N12 C21 N20 0.000 0.000 0
CL4 CONST_11 N12 C21 C15 N14 0.000 0.000 0
CL4 CONST_12 C21 C15 C16 N18 0.000 0.000 0
CL4 CONST_13 C21 C15 N14 C13 0.000 0.000 0
CL4 CONST_14 C15 N14 C13 N12 0.000 0.000 0
CL4 CONST_15 N12 C21 N20 C19 180.000 0.000 0
CL4 CONST_16 C21 N20 C19 N18 0.000 0.000 0
CL4 CONST_17 N20 C19 N18 C16 0.000 0.000 0
CL4 CONST_18 C19 N18 C16 N17 180.000 0.000 0
CL4 CONST_19 N18 C16 N17 H171 -0.043 0.000 0
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
CL4 chir_01 C5 C4 O6 C7 negativ
CL4 chir_02 C7 C5 O8 C9 negativ
CL4 chir_03 C9 C7 O10 C11 negativ
CL4 chir_04 C11 O6 C9 N12 positiv
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
CL4 plan-1 C1 0.020
CL4 plan-1 C2 0.020
CL4 plan-1 C4 0.020
CL4 plan-1 HC1 0.020
CL4 plan-1 C5 0.020
CL4 plan-1 HC4 0.020
CL4 plan-2 N3 0.020
CL4 plan-2 C2 0.020
CL4 plan-2 C30 0.020
CL4 plan-2 HN3 0.020
CL4 plan-3 N12 0.020
CL4 plan-3 C11 0.020
CL4 plan-3 C13 0.020
CL4 plan-3 C21 0.020
CL4 plan-3 N14 0.020
CL4 plan-3 H13 0.020
CL4 plan-3 C15 0.020
CL4 plan-3 C16 0.020
CL4 plan-3 N18 0.020
CL4 plan-3 C19 0.020
CL4 plan-3 N20 0.020
CL4 plan-3 N17 0.020
CL4 plan-3 H19 0.020
CL4 plan-3 H172 0.020
CL4 plan-3 H171 0.020
CL4 plan-4 N17 0.020
CL4 plan-4 C16 0.020
CL4 plan-4 H171 0.020
CL4 plan-4 H172 0.020
CL4 plan-5 C22 0.020
CL4 plan-5 C23 0.020
CL4 plan-5 C27 0.020
CL4 plan-5 O29 0.020
CL4 plan-5 C24 0.020
CL4 plan-5 C25 0.020
CL4 plan-5 C26 0.020
CL4 plan-5 O28 0.020
CL4 plan-5 H24 0.020
CL4 plan-5 N32 0.020
CL4 plan-5 H26 0.020
CL4 plan-5 C30 0.020
CL4 plan-6 C30 0.020
CL4 plan-6 N3 0.020
CL4 plan-6 C27 0.020
CL4 plan-6 O31 0.020
CL4 plan-6 HN3 0.020
CL4 plan-7 N32 0.020
CL4 plan-7 C25 0.020
CL4 plan-7 O33 0.020
CL4 plan-7 O34 0.020
# ------------------------------------------------------
|
