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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
3AT 3AT '3'-DEOXYADENOSINE-5'-TRIPHOSPHATE ' non-polymer 42 30 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_3AT
#
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
3AT O2A O OP -0.500 0.000 0.000 0.000
3AT PA P P 0.000 -1.121 -0.021 0.970
3AT O1A O OP -0.500 -1.377 1.355 1.461
3AT O3A O O2 0.000 -0.737 -0.970 2.212
3AT PB P P 0.000 0.588 -0.346 2.882
3AT O1B O OP -0.500 0.305 1.035 3.343
3AT O2B O OP -0.500 1.683 -0.320 1.882
3AT O3B O O2 0.000 1.031 -1.251 4.139
3AT PG P P 0.000 2.354 -0.574 4.757
3AT O3G O OP -0.666 3.443 -0.543 3.706
3AT O2G O OP -0.666 2.824 -1.380 5.947
3AT O1G O OP -0.666 2.038 0.839 5.197
3AT "O5'" O O2 0.000 -2.444 -0.589 0.250
3AT "C5'" C CH2 0.000 -2.732 0.291 -0.837
3AT "H5'1" H H 0.000 -1.887 0.302 -1.529
3AT "H5'2" H H 0.000 -2.899 1.300 -0.454
3AT "C4'" C CH1 0.000 -3.985 -0.194 -1.568
3AT "H4'" H H 0.000 -3.825 -1.203 -1.972
3AT "C3'" C CH2 0.000 -4.363 0.785 -2.701
3AT "H3'1" H H 0.000 -4.011 0.440 -3.676
3AT "H3'2" H H 0.000 -3.984 1.793 -2.516
3AT "C2'" C CH1 0.000 -5.909 0.802 -2.685
3AT "H2'1" H H 0.000 -6.280 1.814 -2.468
3AT "O2'" O OH1 0.000 -6.429 0.336 -3.931
3AT "HO2'" H H 0.000 -6.135 0.923 -4.641
3AT "C1'" C CH1 0.000 -6.281 -0.166 -1.540
3AT "H1'" H H 0.000 -6.476 -1.171 -1.938
3AT "O4'" O O2 0.000 -5.122 -0.183 -0.678
3AT N9 N NR5 0.000 -7.450 0.330 -0.813
3AT C4 C CR56 0.000 -8.761 0.025 -1.078
3AT C5 C CR56 0.000 -9.523 0.730 -0.131
3AT N7 N NRD5 0.000 -8.654 1.412 0.653
3AT C8 C CR15 0.000 -7.436 1.180 0.253
3AT H8 H H 0.000 -6.545 1.601 0.700
3AT N3 N NRD6 0.000 -9.386 -0.734 -1.971
3AT C2 C CR16 0.000 -10.699 -0.830 -1.973
3AT H2 H H 0.000 -11.175 -1.457 -2.716
3AT N1 N NRD6 0.000 -11.456 -0.190 -1.101
3AT C6 C CR6 0.000 -10.921 0.592 -0.168
3AT N6 N NH2 0.000 -11.723 1.259 0.742
3AT HN62 H H 0.000 -11.311 1.856 1.452
3AT HN61 H H 0.000 -12.733 1.159 0.710
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
3AT O2A n/a PA START
3AT PA O2A "O5'" .
3AT O1A PA . .
3AT O3A PA PB .
3AT PB O3A O3B .
3AT O1B PB . .
3AT O2B PB . .
3AT O3B PB PG .
3AT PG O3B O1G .
3AT O3G PG . .
3AT O2G PG . .
3AT O1G PG . .
3AT "O5'" PA "C5'" .
3AT "C5'" "O5'" "C4'" .
3AT "H5'1" "C5'" . .
3AT "H5'2" "C5'" . .
3AT "C4'" "C5'" "C3'" .
3AT "H4'" "C4'" . .
3AT "C3'" "C4'" "C2'" .
3AT "H3'1" "C3'" . .
3AT "H3'2" "C3'" . .
3AT "C2'" "C3'" "C1'" .
3AT "H2'1" "C2'" . .
3AT "O2'" "C2'" "HO2'" .
3AT "HO2'" "O2'" . .
3AT "C1'" "C2'" N9 .
3AT "H1'" "C1'" . .
3AT "O4'" "C1'" . .
3AT N9 "C1'" C4 .
3AT C4 N9 N3 .
3AT C5 C4 N7 .
3AT N7 C5 C8 .
3AT C8 N7 H8 .
3AT H8 C8 . .
3AT N3 C4 C2 .
3AT C2 N3 N1 .
3AT H2 C2 . .
3AT N1 C2 C6 .
3AT C6 N1 N6 .
3AT N6 C6 HN61 .
3AT HN62 N6 . .
3AT HN61 N6 . END
3AT "C4'" "O4'" . ADD
3AT N9 C8 . ADD
3AT C5 C6 . 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
3AT O1G PG deloc 1.510 0.020
3AT O2G PG deloc 1.510 0.020
3AT O3G PG deloc 1.510 0.020
3AT PG O3B single 1.610 0.020
3AT O1B PB deloc 1.510 0.020
3AT O2B PB deloc 1.510 0.020
3AT O3B PB single 1.610 0.020
3AT PB O3A single 1.610 0.020
3AT O1A PA deloc 1.510 0.020
3AT PA O2A deloc 1.510 0.020
3AT O3A PA single 1.610 0.020
3AT "O5'" PA single 1.610 0.020
3AT "C5'" "O5'" single 1.426 0.020
3AT "C4'" "C5'" single 1.524 0.020
3AT "H5'1" "C5'" single 1.092 0.020
3AT "H5'2" "C5'" single 1.092 0.020
3AT "C4'" "O4'" single 1.426 0.020
3AT "C3'" "C4'" single 1.524 0.020
3AT "H4'" "C4'" single 1.099 0.020
3AT "O4'" "C1'" single 1.426 0.020
3AT "C2'" "C3'" single 1.524 0.020
3AT "H3'1" "C3'" single 1.092 0.020
3AT "H3'2" "C3'" single 1.092 0.020
3AT "O2'" "C2'" single 1.432 0.020
3AT "C1'" "C2'" single 1.524 0.020
3AT "H2'1" "C2'" single 1.099 0.020
3AT "HO2'" "O2'" single 0.967 0.020
3AT N9 "C1'" single 1.485 0.020
3AT "H1'" "C1'" single 1.099 0.020
3AT N9 C8 single 1.337 0.020
3AT C4 N9 single 1.337 0.020
3AT C8 N7 double 1.350 0.020
3AT H8 C8 single 1.083 0.020
3AT N7 C5 single 1.350 0.020
3AT C5 C6 single 1.490 0.020
3AT C5 C4 double 1.490 0.020
3AT N6 C6 single 1.355 0.020
3AT C6 N1 double 1.350 0.020
3AT HN61 N6 single 1.010 0.020
3AT HN62 N6 single 1.010 0.020
3AT N1 C2 single 1.337 0.020
3AT C2 N3 double 1.337 0.020
3AT H2 C2 single 1.083 0.020
3AT N3 C4 single 1.355 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
3AT O2A PA O1A 119.900 3.000
3AT O2A PA O3A 108.200 3.000
3AT O2A PA "O5'" 108.200 3.000
3AT O1A PA O3A 108.200 3.000
3AT O1A PA "O5'" 108.200 3.000
3AT O3A PA "O5'" 102.600 3.000
3AT PA O3A PB 120.500 3.000
3AT O3A PB O1B 108.200 3.000
3AT O3A PB O2B 108.200 3.000
3AT O3A PB O3B 102.600 3.000
3AT O1B PB O2B 119.900 3.000
3AT O1B PB O3B 108.200 3.000
3AT O2B PB O3B 108.200 3.000
3AT PB O3B PG 120.500 3.000
3AT O3B PG O3G 108.200 3.000
3AT O3B PG O2G 108.200 3.000
3AT O3B PG O1G 108.200 3.000
3AT O3G PG O2G 119.900 3.000
3AT O3G PG O1G 119.900 3.000
3AT O2G PG O1G 119.900 3.000
3AT PA "O5'" "C5'" 120.500 3.000
3AT "O5'" "C5'" "H5'1" 109.470 3.000
3AT "O5'" "C5'" "H5'2" 109.470 3.000
3AT "O5'" "C5'" "C4'" 109.470 3.000
3AT "H5'1" "C5'" "H5'2" 107.900 3.000
3AT "H5'1" "C5'" "C4'" 109.470 3.000
3AT "H5'2" "C5'" "C4'" 109.470 3.000
3AT "C5'" "C4'" "H4'" 108.340 3.000
3AT "C5'" "C4'" "C3'" 109.470 3.000
3AT "C5'" "C4'" "O4'" 109.470 3.000
3AT "H4'" "C4'" "C3'" 108.340 3.000
3AT "H4'" "C4'" "O4'" 109.470 3.000
3AT "C3'" "C4'" "O4'" 109.470 3.000
3AT "C4'" "C3'" "H3'1" 109.470 3.000
3AT "C4'" "C3'" "H3'2" 109.470 3.000
3AT "C4'" "C3'" "C2'" 111.000 3.000
3AT "H3'1" "C3'" "H3'2" 107.900 3.000
3AT "H3'1" "C3'" "C2'" 109.470 3.000
3AT "H3'2" "C3'" "C2'" 109.470 3.000
3AT "C3'" "C2'" "H2'1" 108.340 3.000
3AT "C3'" "C2'" "O2'" 109.470 3.000
3AT "C3'" "C2'" "C1'" 111.000 3.000
3AT "H2'1" "C2'" "O2'" 109.470 3.000
3AT "H2'1" "C2'" "C1'" 108.340 3.000
3AT "O2'" "C2'" "C1'" 109.470 3.000
3AT "C2'" "O2'" "HO2'" 109.470 3.000
3AT "C2'" "C1'" "H1'" 108.340 3.000
3AT "C2'" "C1'" "O4'" 109.470 3.000
3AT "C2'" "C1'" N9 109.470 3.000
3AT "H1'" "C1'" "O4'" 109.470 3.000
3AT "H1'" "C1'" N9 109.470 3.000
3AT "O4'" "C1'" N9 109.470 3.000
3AT "C1'" "O4'" "C4'" 111.800 3.000
3AT "C1'" N9 C4 126.000 3.000
3AT "C1'" N9 C8 126.000 3.000
3AT C4 N9 C8 108.000 3.000
3AT N9 C4 C5 108.000 3.000
3AT N9 C4 N3 132.000 3.000
3AT C5 C4 N3 120.000 3.000
3AT C4 C5 N7 108.000 3.000
3AT C4 C5 C6 120.000 3.000
3AT N7 C5 C6 132.000 3.000
3AT C5 N7 C8 108.000 3.000
3AT N7 C8 H8 126.000 3.000
3AT N7 C8 N9 108.000 3.000
3AT H8 C8 N9 126.000 3.000
3AT C4 N3 C2 120.000 3.000
3AT N3 C2 H2 120.000 3.000
3AT N3 C2 N1 120.000 3.000
3AT H2 C2 N1 120.000 3.000
3AT C2 N1 C6 120.000 3.000
3AT N1 C6 N6 120.000 3.000
3AT N1 C6 C5 120.000 3.000
3AT N6 C6 C5 120.000 3.000
3AT C6 N6 HN62 120.000 3.000
3AT C6 N6 HN61 120.000 3.000
3AT HN62 N6 HN61 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
3AT var_1 O2A PA O3A PB 59.957 20.000 1
3AT var_2 PA O3A PB O3B 179.988 20.000 1
3AT var_3 O3A PB O3B PG -179.995 20.000 1
3AT var_4 PB O3B PG O1G 60.003 20.000 1
3AT var_5 O2A PA "O5'" "C5'" -59.982 20.000 1
3AT var_6 PA "O5'" "C5'" "C4'" -179.990 20.000 1
3AT var_7 "O5'" "C5'" "C4'" "C3'" 176.855 20.000 3
3AT var_8 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
3AT var_9 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
3AT var_10 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
3AT var_11 "C3'" "C2'" "O2'" "HO2'" -61.473 20.000 1
3AT var_12 "C3'" "C2'" "C1'" N9 150.000 20.000 3
3AT var_13 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
3AT var_14 "C2'" "C1'" N9 C4 91.511 20.000 1
3AT CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
3AT CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
3AT CONST_3 N9 C4 C5 N7 0.000 0.000 0
3AT CONST_4 C4 C5 C6 N1 0.000 0.000 0
3AT CONST_5 C4 C5 N7 C8 0.000 0.000 0
3AT CONST_6 C5 N7 C8 N9 0.000 0.000 0
3AT CONST_7 N9 C4 N3 C2 180.000 0.000 0
3AT CONST_8 C4 N3 C2 N1 0.000 0.000 0
3AT CONST_9 N3 C2 N1 C6 0.000 0.000 0
3AT CONST_10 C2 N1 C6 N6 180.000 0.000 0
3AT CONST_11 N1 C6 N6 HN61 0.059 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
3AT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
3AT chir_02 "C2'" "C3'" "O2'" "C1'" negativ
3AT chir_03 "C1'" "O4'" "C2'" N9 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
3AT plan-1 N9 0.020
3AT plan-1 "C1'" 0.020
3AT plan-1 C8 0.020
3AT plan-1 C4 0.020
3AT plan-1 N7 0.020
3AT plan-1 H8 0.020
3AT plan-1 C5 0.020
3AT plan-1 C6 0.020
3AT plan-1 N1 0.020
3AT plan-1 C2 0.020
3AT plan-1 N3 0.020
3AT plan-1 N6 0.020
3AT plan-1 H2 0.020
3AT plan-1 HN62 0.020
3AT plan-1 HN61 0.020
3AT plan-2 N6 0.020
3AT plan-2 C6 0.020
3AT plan-2 HN61 0.020
3AT plan-2 HN62 0.020
# ------------------------------------------------------
|
