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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
PRT PRT 'PHOSPHORIBOSYL ATP ' non-polymer 63 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PRT
#
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
PRT O2P O OP -0.666 0.000 0.000 0.000
PRT P P P 0.000 0.330 0.765 -1.263
PRT O3P O OP -0.666 1.050 2.046 -0.903
PRT O1P O OP -0.666 1.219 -0.081 -2.147
PRT O15 O O2 0.000 -1.030 1.116 -2.049
PRT C15 C CH2 0.000 -1.771 2.008 -1.214
PRT H151 H H 0.000 -1.183 2.910 -1.034
PRT H152 H H 0.000 -1.987 1.519 -0.262
PRT C14 C CH1 0.000 -3.084 2.383 -1.906
PRT H14 H H 0.000 -2.884 2.807 -2.900
PRT C13 C CH1 0.000 -3.885 3.385 -1.046
PRT H13 H H 0.000 -3.600 3.299 0.012
PRT O13 O OH1 0.000 -3.682 4.721 -1.513
PRT H2 H H 0.000 -4.213 5.331 -0.984
PRT C12 C CH1 0.000 -5.358 2.961 -1.246
PRT H1 H H 0.000 -5.806 2.662 -0.287
PRT O12 O OH1 0.000 -6.108 4.023 -1.839
PRT H12 H H 0.000 -6.099 4.790 -1.251
PRT O14 O O2 0.000 -3.943 1.224 -2.017
PRT C11 C CH1 0.000 -5.275 1.752 -2.205
PRT H11 H H 0.000 -5.414 2.079 -3.245
PRT N1 N NR6 0.000 -6.279 0.748 -1.847
PRT C6 C CR6 0.000 -7.327 0.449 -2.722
PRT N6 N N 0.000 -7.233 0.554 -4.026
PRT HN6 H H 0.000 -7.982 0.335 -4.562
PRT C5 C CR56 0.000 -8.544 0.004 -2.025
PRT N7 N NRD5 0.000 -9.826 -0.086 -2.384
PRT C8 C CR15 0.000 -10.519 -0.558 -1.380
PRT H8 H H 0.000 -11.587 -0.737 -1.388
PRT C2 C CR16 0.000 -6.209 0.092 -0.654
PRT H3 H H 0.000 -5.246 0.017 -0.165
PRT N3 N NRD6 0.000 -7.246 -0.452 -0.069
PRT C4 C CR56 0.000 -8.438 -0.437 -0.693
PRT N9 N NR5 0.000 -9.690 -0.791 -0.317
PRT "C1'" C CH1 0.000 -10.085 -1.327 0.988
PRT "H1'" H H 0.000 -9.534 -0.819 1.793
PRT "O4'" O O2 0.000 -11.509 -1.178 1.183
PRT "C2'" C CH1 0.000 -9.835 -2.851 1.043
PRT "H2'" H H 0.000 -9.547 -3.158 2.058
PRT "O2'" O OH1 0.000 -8.829 -3.230 0.101
PRT H5 H H 0.000 -8.730 -4.192 0.105
PRT "C3'" C CH1 0.000 -11.201 -3.467 0.657
PRT "H3'" H H 0.000 -11.108 -4.063 -0.261
PRT "O3'" O OH1 0.000 -11.710 -4.269 1.724
PRT H4 H H 0.000 -11.129 -5.030 1.861
PRT "C4'" C CH1 0.000 -12.111 -2.242 0.415
PRT "H4'" H H 0.000 -12.128 -1.982 -0.652
PRT "C5'" C CH2 0.000 -13.529 -2.525 0.917
PRT "H5'1" H H 0.000 -13.503 -2.709 1.993
PRT "H5'2" H H 0.000 -13.927 -3.405 0.408
PRT "O5'" O O2 0.000 -14.363 -1.396 0.645
PRT PA P P 0.000 -15.832 -1.760 1.196
PRT O1A O OP -0.500 -15.743 -2.140 2.626
PRT O2A O OP -0.500 -16.386 -2.893 0.416
PRT O3A O O2 0.000 -16.795 -0.479 1.040
PRT PB P P 0.000 -18.029 -0.700 2.051
PRT O1B O OP -0.500 -17.516 -1.164 3.362
PRT O2B O OP -0.500 -18.951 -1.718 1.492
PRT O3B O O2 0.000 -18.818 0.691 2.246
PRT PG P P 0.000 -19.659 0.561 3.611
PRT O1G O OP -0.666 -20.247 -0.830 3.712
PRT O2G O OP -0.666 -20.776 1.581 3.615
PRT O3G O OP -0.666 -18.746 0.809 4.792
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
PRT O2P n/a P START
PRT P O2P O15 .
PRT O3P P . .
PRT O1P P . .
PRT O15 P C15 .
PRT C15 O15 C14 .
PRT H151 C15 . .
PRT H152 C15 . .
PRT C14 C15 O14 .
PRT H14 C14 . .
PRT C13 C14 C12 .
PRT H13 C13 . .
PRT O13 C13 H2 .
PRT H2 O13 . .
PRT C12 C13 O12 .
PRT H1 C12 . .
PRT O12 C12 H12 .
PRT H12 O12 . .
PRT O14 C14 C11 .
PRT C11 O14 N1 .
PRT H11 C11 . .
PRT N1 C11 C2 .
PRT C6 N1 C5 .
PRT N6 C6 HN6 .
PRT HN6 N6 . .
PRT C5 C6 N7 .
PRT N7 C5 C8 .
PRT C8 N7 H8 .
PRT H8 C8 . .
PRT C2 N1 N3 .
PRT H3 C2 . .
PRT N3 C2 C4 .
PRT C4 N3 N9 .
PRT N9 C4 "C1'" .
PRT "C1'" N9 "C2'" .
PRT "H1'" "C1'" . .
PRT "O4'" "C1'" . .
PRT "C2'" "C1'" "C3'" .
PRT "H2'" "C2'" . .
PRT "O2'" "C2'" H5 .
PRT H5 "O2'" . .
PRT "C3'" "C2'" "C4'" .
PRT "H3'" "C3'" . .
PRT "O3'" "C3'" H4 .
PRT H4 "O3'" . .
PRT "C4'" "C3'" "C5'" .
PRT "H4'" "C4'" . .
PRT "C5'" "C4'" "O5'" .
PRT "H5'1" "C5'" . .
PRT "H5'2" "C5'" . .
PRT "O5'" "C5'" PA .
PRT PA "O5'" O3A .
PRT O1A PA . .
PRT O2A PA . .
PRT O3A PA PB .
PRT PB O3A O3B .
PRT O1B PB . .
PRT O2B PB . .
PRT O3B PB PG .
PRT PG O3B O3G .
PRT O1G PG . .
PRT O2G PG . .
PRT O3G PG . END
PRT "C4'" "O4'" . ADD
PRT N9 C8 . ADD
PRT C4 C5 . ADD
PRT C11 C12 . 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
PRT O1G PG deloc 1.510 0.020
PRT O2G PG deloc 1.510 0.020
PRT O3G PG deloc 1.510 0.020
PRT PG O3B single 1.610 0.020
PRT O3B PB single 1.610 0.020
PRT O1B PB deloc 1.510 0.020
PRT O2B PB deloc 1.510 0.020
PRT PB O3A single 1.610 0.020
PRT O3A PA single 1.610 0.020
PRT O1A PA deloc 1.510 0.020
PRT O2A PA deloc 1.510 0.020
PRT PA "O5'" single 1.610 0.020
PRT "O5'" "C5'" single 1.426 0.020
PRT "C5'" "C4'" single 1.524 0.020
PRT "H5'1" "C5'" single 1.092 0.020
PRT "H5'2" "C5'" single 1.092 0.020
PRT "C4'" "O4'" single 1.426 0.020
PRT "C4'" "C3'" single 1.524 0.020
PRT "H4'" "C4'" single 1.099 0.020
PRT "O4'" "C1'" single 1.426 0.020
PRT "O3'" "C3'" single 1.432 0.020
PRT "C3'" "C2'" single 1.524 0.020
PRT "H3'" "C3'" single 1.099 0.020
PRT H4 "O3'" single 0.967 0.020
PRT "O2'" "C2'" single 1.432 0.020
PRT "C2'" "C1'" single 1.524 0.020
PRT "H2'" "C2'" single 1.099 0.020
PRT H5 "O2'" single 0.967 0.020
PRT "C1'" N9 single 1.485 0.020
PRT "H1'" "C1'" single 1.099 0.020
PRT N9 C8 single 1.337 0.020
PRT N9 C4 single 1.337 0.020
PRT C8 N7 double 1.350 0.020
PRT H8 C8 single 1.083 0.020
PRT C4 C5 double 1.490 0.020
PRT C4 N3 single 1.355 0.020
PRT N7 C5 single 1.350 0.020
PRT C5 C6 single 1.490 0.020
PRT N6 C6 double 1.355 0.020
PRT C6 N1 single 1.410 0.020
PRT HN6 N6 single 0.954 0.020
PRT N3 C2 double 1.337 0.020
PRT C2 N1 single 1.337 0.020
PRT H3 C2 single 1.083 0.020
PRT N1 C11 single 1.465 0.020
PRT C11 C12 single 1.524 0.020
PRT C11 O14 single 1.426 0.020
PRT H11 C11 single 1.099 0.020
PRT O12 C12 single 1.432 0.020
PRT C12 C13 single 1.524 0.020
PRT H1 C12 single 1.099 0.020
PRT H12 O12 single 0.967 0.020
PRT O13 C13 single 1.432 0.020
PRT C13 C14 single 1.524 0.020
PRT H13 C13 single 1.099 0.020
PRT H2 O13 single 0.967 0.020
PRT O14 C14 single 1.426 0.020
PRT C14 C15 single 1.524 0.020
PRT H14 C14 single 1.099 0.020
PRT C15 O15 single 1.426 0.020
PRT H151 C15 single 1.092 0.020
PRT H152 C15 single 1.092 0.020
PRT O15 P single 1.610 0.020
PRT O3P P deloc 1.510 0.020
PRT O1P P deloc 1.510 0.020
PRT P O2P deloc 1.510 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
PRT O2P P O3P 119.900 3.000
PRT O2P P O1P 119.900 3.000
PRT O2P P O15 108.200 3.000
PRT O3P P O1P 119.900 3.000
PRT O3P P O15 108.200 3.000
PRT O1P P O15 108.200 3.000
PRT P O15 C15 120.500 3.000
PRT O15 C15 H151 109.470 3.000
PRT O15 C15 H152 109.470 3.000
PRT O15 C15 C14 109.470 3.000
PRT H151 C15 H152 107.900 3.000
PRT H151 C15 C14 109.470 3.000
PRT H152 C15 C14 109.470 3.000
PRT C15 C14 H14 108.340 3.000
PRT C15 C14 C13 111.000 3.000
PRT C15 C14 O14 109.470 3.000
PRT H14 C14 C13 108.340 3.000
PRT H14 C14 O14 109.470 3.000
PRT C13 C14 O14 109.470 3.000
PRT C14 C13 H13 108.340 3.000
PRT C14 C13 O13 109.470 3.000
PRT C14 C13 C12 111.000 3.000
PRT H13 C13 O13 109.470 3.000
PRT H13 C13 C12 108.340 3.000
PRT O13 C13 C12 109.470 3.000
PRT C13 O13 H2 109.470 3.000
PRT C13 C12 H1 108.340 3.000
PRT C13 C12 O12 109.470 3.000
PRT C13 C12 C11 111.000 3.000
PRT H1 C12 O12 109.470 3.000
PRT H1 C12 C11 108.340 3.000
PRT O12 C12 C11 109.470 3.000
PRT C12 O12 H12 109.470 3.000
PRT C14 O14 C11 111.800 3.000
PRT O14 C11 H11 109.470 3.000
PRT O14 C11 N1 109.470 3.000
PRT O14 C11 C12 109.470 3.000
PRT H11 C11 N1 109.470 3.000
PRT H11 C11 C12 108.340 3.000
PRT N1 C11 C12 109.470 3.000
PRT C11 N1 C6 120.000 3.000
PRT C11 N1 C2 120.000 3.000
PRT C6 N1 C2 120.000 3.000
PRT N1 C6 N6 120.000 3.000
PRT N1 C6 C5 120.000 3.000
PRT N6 C6 C5 120.000 3.000
PRT C6 N6 HN6 120.000 3.000
PRT C6 C5 N7 132.000 3.000
PRT C6 C5 C4 120.000 3.000
PRT N7 C5 C4 108.000 3.000
PRT C5 N7 C8 108.000 3.000
PRT N7 C8 H8 126.000 3.000
PRT N7 C8 N9 108.000 3.000
PRT H8 C8 N9 126.000 3.000
PRT N1 C2 H3 120.000 3.000
PRT N1 C2 N3 120.000 3.000
PRT H3 C2 N3 120.000 3.000
PRT C2 N3 C4 120.000 3.000
PRT N3 C4 N9 132.000 3.000
PRT N3 C4 C5 120.000 3.000
PRT N9 C4 C5 108.000 3.000
PRT C4 N9 "C1'" 126.000 3.000
PRT C4 N9 C8 108.000 3.000
PRT "C1'" N9 C8 126.000 3.000
PRT N9 "C1'" "H1'" 109.470 3.000
PRT N9 "C1'" "O4'" 109.470 3.000
PRT N9 "C1'" "C2'" 109.470 3.000
PRT "H1'" "C1'" "O4'" 109.470 3.000
PRT "H1'" "C1'" "C2'" 108.340 3.000
PRT "O4'" "C1'" "C2'" 109.470 3.000
PRT "C1'" "O4'" "C4'" 111.800 3.000
PRT "C1'" "C2'" "H2'" 108.340 3.000
PRT "C1'" "C2'" "O2'" 109.470 3.000
PRT "C1'" "C2'" "C3'" 111.000 3.000
PRT "H2'" "C2'" "O2'" 109.470 3.000
PRT "H2'" "C2'" "C3'" 108.340 3.000
PRT "O2'" "C2'" "C3'" 109.470 3.000
PRT "C2'" "O2'" H5 109.470 3.000
PRT "C2'" "C3'" "H3'" 108.340 3.000
PRT "C2'" "C3'" "O3'" 109.470 3.000
PRT "C2'" "C3'" "C4'" 111.000 3.000
PRT "H3'" "C3'" "O3'" 109.470 3.000
PRT "H3'" "C3'" "C4'" 108.340 3.000
PRT "O3'" "C3'" "C4'" 109.470 3.000
PRT "C3'" "O3'" H4 109.470 3.000
PRT "C3'" "C4'" "H4'" 108.340 3.000
PRT "C3'" "C4'" "C5'" 111.000 3.000
PRT "C3'" "C4'" "O4'" 109.470 3.000
PRT "H4'" "C4'" "C5'" 108.340 3.000
PRT "H4'" "C4'" "O4'" 109.470 3.000
PRT "C5'" "C4'" "O4'" 109.470 3.000
PRT "C4'" "C5'" "H5'1" 109.470 3.000
PRT "C4'" "C5'" "H5'2" 109.470 3.000
PRT "C4'" "C5'" "O5'" 109.470 3.000
PRT "H5'1" "C5'" "H5'2" 107.900 3.000
PRT "H5'1" "C5'" "O5'" 109.470 3.000
PRT "H5'2" "C5'" "O5'" 109.470 3.000
PRT "C5'" "O5'" PA 120.500 3.000
PRT "O5'" PA O1A 108.200 3.000
PRT "O5'" PA O2A 108.200 3.000
PRT "O5'" PA O3A 102.600 3.000
PRT O1A PA O2A 119.900 3.000
PRT O1A PA O3A 108.200 3.000
PRT O2A PA O3A 108.200 3.000
PRT PA O3A PB 120.500 3.000
PRT O3A PB O1B 108.200 3.000
PRT O3A PB O2B 108.200 3.000
PRT O3A PB O3B 102.600 3.000
PRT O1B PB O2B 119.900 3.000
PRT O1B PB O3B 108.200 3.000
PRT O2B PB O3B 108.200 3.000
PRT PB O3B PG 120.500 3.000
PRT O3B PG O1G 108.200 3.000
PRT O3B PG O2G 108.200 3.000
PRT O3B PG O3G 108.200 3.000
PRT O1G PG O2G 119.900 3.000
PRT O1G PG O3G 119.900 3.000
PRT O2G PG O3G 119.900 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
PRT var_1 O2P P O15 C15 65.014 20.000 1
PRT var_2 P O15 C15 C14 179.997 20.000 1
PRT var_3 O15 C15 C14 O14 66.449 20.000 3
PRT var_4 C15 C14 C13 C12 -150.000 20.000 3
PRT var_5 C14 C13 O13 H2 178.093 20.000 1
PRT var_6 C14 C13 C12 O12 -120.000 20.000 3
PRT var_7 C13 C12 O12 H12 -61.466 20.000 1
PRT var_8 C15 C14 O14 C11 150.000 20.000 1
PRT var_9 C14 O14 C11 N1 -150.000 20.000 1
PRT var_10 O14 C11 C12 C13 30.000 20.000 3
PRT var_11 O14 C11 N1 C2 50.414 20.000 1
PRT CONST_1 C11 N1 C6 C5 -150.000 0.000 0
PRT CONST_2 N1 C6 N6 HN6 179.920 0.000 0
PRT CONST_3 N1 C6 C5 N7 150.000 0.000 0
PRT CONST_4 C6 C5 N7 C8 180.000 0.000 0
PRT CONST_5 C5 N7 C8 N9 0.000 0.000 0
PRT CONST_6 C11 N1 C2 N3 150.000 0.000 0
PRT CONST_7 N1 C2 N3 C4 0.000 0.000 0
PRT CONST_8 C2 N3 C4 N9 180.000 0.000 0
PRT CONST_9 N3 C4 C5 C6 0.000 0.000 0
PRT CONST_10 N3 C4 N9 "C1'" 0.000 0.000 0
PRT CONST_11 C4 N9 C8 N7 0.000 0.000 0
PRT var_12 C4 N9 "C1'" "C2'" -83.284 20.000 1
PRT var_13 N9 "C1'" "O4'" "C4'" 90.000 20.000 1
PRT var_14 N9 "C1'" "C2'" "C3'" -90.000 20.000 3
PRT var_15 "C1'" "C2'" "O2'" H5 -176.062 20.000 1
PRT var_16 "C1'" "C2'" "C3'" "C4'" 0.000 20.000 3
PRT var_17 "C2'" "C3'" "O3'" H4 -65.251 20.000 1
PRT var_18 "C2'" "C3'" "C4'" "C5'" -150.000 20.000 3
PRT var_19 "C3'" "C4'" "O4'" "C1'" 30.000 20.000 1
PRT var_20 "C3'" "C4'" "C5'" "O5'" -178.130 20.000 3
PRT var_21 "C4'" "C5'" "O5'" PA 179.975 20.000 1
PRT var_22 "C5'" "O5'" PA O3A 174.976 20.000 1
PRT var_23 "O5'" PA O3A PB -160.021 20.000 1
PRT var_24 PA O3A PB O3B 164.996 20.000 1
PRT var_25 O3A PB O3B PG -159.976 20.000 1
PRT var_26 PB O3B PG O3G 80.032 20.000 1
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
PRT chir_01 "C4'" "C5'" "O4'" "C3'" negativ
PRT chir_02 "C3'" "C4'" "O3'" "C2'" positiv
PRT chir_03 "C2'" "C3'" "O2'" "C1'" negativ
PRT chir_04 "C1'" "O4'" "C2'" N9 negativ
PRT chir_05 C11 N1 C12 O14 negativ
PRT chir_06 C12 C11 O12 C13 positiv
PRT chir_07 C13 C12 O13 C14 positiv
PRT chir_08 C14 C13 O14 C15 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
PRT plan-1 N9 0.020
PRT plan-1 "C1'" 0.020
PRT plan-1 C8 0.020
PRT plan-1 C4 0.020
PRT plan-1 N7 0.020
PRT plan-1 H8 0.020
PRT plan-1 C5 0.020
PRT plan-1 N3 0.020
PRT plan-1 C6 0.020
PRT plan-1 C2 0.020
PRT plan-1 N1 0.020
PRT plan-1 N6 0.020
PRT plan-1 HN6 0.020
PRT plan-1 H3 0.020
PRT plan-1 C11 0.020
# ------------------------------------------------------
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