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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
ACP ACP 'PHOSPHOMETHYLPHOSPHONIC ACID ADENYLA' non-polymer 48 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ACP
#
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
ACP O2A O OP -0.500 0.000 0.000 0.000
ACP PA P P 0.000 -0.873 -1.060 -0.559
ACP O1A O OP -0.500 -0.796 -1.035 -2.040
ACP O3A O O2 0.000 -0.384 -2.496 -0.022
ACP PB P P 0.000 1.135 -2.687 -0.519
ACP O1B O O 0.000 1.182 -2.636 -1.996
ACP O2B O OH1 0.000 2.049 -1.509 0.088
ACP HOB2 H H 0.000 2.127 -1.402 1.045
ACP C3B C CH2 0.000 1.763 -4.299 0.054
ACP H3B1 H H 0.000 1.142 -5.098 -0.357
ACP H3B2 H H 0.000 1.728 -4.337 1.145
ACP PG P P 0.000 3.484 -4.515 -0.507
ACP O2G O OH1 0.000 4.039 -5.940 -0.002
ACP HOG2 H H 0.000 4.942 -6.211 -0.216
ACP O3G O OH1 0.000 3.535 -4.460 -2.115
ACP HOG3 H H 0.000 3.036 -5.104 -2.637
ACP O1G O O 0.000 4.324 -3.433 0.050
ACP "O5'" O O2 0.000 -2.394 -0.802 -0.097
ACP "C5'" C CH2 0.000 -2.766 0.481 -0.603
ACP "H5'1" H H 0.000 -2.686 0.479 -1.692
ACP "H5'2" H H 0.000 -2.100 1.241 -0.191
ACP "C4'" C CH1 0.000 -4.209 0.790 -0.197
ACP "H4'" H H 0.000 -4.893 0.039 -0.617
ACP "C3'" C CH1 0.000 -4.612 2.204 -0.665
ACP "H3'" H H 0.000 -3.722 2.837 -0.787
ACP "O3'" O OH1 0.000 -5.349 2.137 -1.886
ACP "HO3'" H H 0.000 -5.592 3.031 -2.164
ACP "C2'" C CH1 0.000 -5.504 2.740 0.480
ACP "H2'" H H 0.000 -5.057 3.639 0.927
ACP "O2'" O OH1 0.000 -6.820 3.021 -0.001
ACP "HO2'" H H 0.000 -6.774 3.705 -0.683
ACP "C1'" C CH1 0.000 -5.530 1.584 1.504
ACP "H1'" H H 0.000 -6.418 0.955 1.348
ACP "O4'" O O2 0.000 -4.328 0.828 1.243
ACP N9 N NR5 0.000 -5.515 2.112 2.870
ACP C4 C CR56 0.000 -6.611 2.405 3.640
ACP C5 C CR56 0.000 -6.110 2.885 4.862
ACP N7 N NRD5 0.000 -4.758 2.852 4.778
ACP C8 C CR15 0.000 -4.407 2.403 3.609
ACP H8 H H 0.000 -3.385 2.278 3.273
ACP N3 N NRD6 0.000 -7.927 2.332 3.466
ACP C2 C CR16 0.000 -8.751 2.699 4.425
ACP H2 H H 0.000 -9.818 2.628 4.251
ACP N1 N NRD6 0.000 -8.327 3.151 5.591
ACP C6 C CR6 0.000 -7.030 3.258 5.856
ACP N6 N NH2 0.000 -6.594 3.734 7.081
ACP HN62 H H 0.000 -5.602 3.815 7.279
ACP HN61 H H 0.000 -7.262 4.006 7.795
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
ACP O2A n/a PA START
ACP PA O2A "O5'" .
ACP O1A PA . .
ACP O3A PA PB .
ACP PB O3A C3B .
ACP O1B PB . .
ACP O2B PB HOB2 .
ACP HOB2 O2B . .
ACP C3B PB PG .
ACP H3B1 C3B . .
ACP H3B2 C3B . .
ACP PG C3B O1G .
ACP O2G PG HOG2 .
ACP HOG2 O2G . .
ACP O3G PG HOG3 .
ACP HOG3 O3G . .
ACP O1G PG . .
ACP "O5'" PA "C5'" .
ACP "C5'" "O5'" "C4'" .
ACP "H5'1" "C5'" . .
ACP "H5'2" "C5'" . .
ACP "C4'" "C5'" "C3'" .
ACP "H4'" "C4'" . .
ACP "C3'" "C4'" "C2'" .
ACP "H3'" "C3'" . .
ACP "O3'" "C3'" "HO3'" .
ACP "HO3'" "O3'" . .
ACP "C2'" "C3'" "C1'" .
ACP "H2'" "C2'" . .
ACP "O2'" "C2'" "HO2'" .
ACP "HO2'" "O2'" . .
ACP "C1'" "C2'" N9 .
ACP "H1'" "C1'" . .
ACP "O4'" "C1'" . .
ACP N9 "C1'" C4 .
ACP C4 N9 N3 .
ACP C5 C4 N7 .
ACP N7 C5 C8 .
ACP C8 N7 H8 .
ACP H8 C8 . .
ACP N3 C4 C2 .
ACP C2 N3 N1 .
ACP H2 C2 . .
ACP N1 C2 C6 .
ACP C6 N1 N6 .
ACP N6 C6 HN61 .
ACP HN62 N6 . .
ACP HN61 N6 . END
ACP "C4'" "O4'" . ADD
ACP N9 C8 . ADD
ACP 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
ACP O1G PG double 1.480 0.020
ACP O2G PG single 1.610 0.020
ACP O3G PG single 1.610 0.020
ACP PG C3B single 1.812 0.020
ACP HOG2 O2G single 0.967 0.020
ACP HOG3 O3G single 0.967 0.020
ACP O1B PB double 1.480 0.020
ACP O2B PB single 1.610 0.020
ACP C3B PB single 1.812 0.020
ACP PB O3A single 1.610 0.020
ACP HOB2 O2B single 0.967 0.020
ACP H3B1 C3B single 1.092 0.020
ACP H3B2 C3B single 1.092 0.020
ACP O1A PA deloc 1.510 0.020
ACP PA O2A deloc 1.510 0.020
ACP O3A PA single 1.610 0.020
ACP "O5'" PA single 1.610 0.020
ACP "C5'" "O5'" single 1.426 0.020
ACP "C4'" "C5'" single 1.524 0.020
ACP "H5'1" "C5'" single 1.092 0.020
ACP "H5'2" "C5'" single 1.092 0.020
ACP "C4'" "O4'" single 1.426 0.020
ACP "C3'" "C4'" single 1.524 0.020
ACP "H4'" "C4'" single 1.099 0.020
ACP "O4'" "C1'" single 1.426 0.020
ACP "O3'" "C3'" single 1.432 0.020
ACP "C2'" "C3'" single 1.524 0.020
ACP "H3'" "C3'" single 1.099 0.020
ACP "HO3'" "O3'" single 0.967 0.020
ACP "O2'" "C2'" single 1.432 0.020
ACP "C1'" "C2'" single 1.524 0.020
ACP "H2'" "C2'" single 1.099 0.020
ACP "HO2'" "O2'" single 0.967 0.020
ACP N9 "C1'" single 1.485 0.020
ACP "H1'" "C1'" single 1.099 0.020
ACP N9 C8 single 1.337 0.020
ACP C4 N9 single 1.337 0.020
ACP C8 N7 double 1.350 0.020
ACP H8 C8 single 1.083 0.020
ACP N7 C5 single 1.350 0.020
ACP C5 C6 single 1.490 0.020
ACP C5 C4 double 1.490 0.020
ACP N6 C6 single 1.355 0.020
ACP C6 N1 double 1.350 0.020
ACP HN61 N6 single 1.010 0.020
ACP HN62 N6 single 1.010 0.020
ACP N1 C2 single 1.337 0.020
ACP C2 N3 double 1.337 0.020
ACP H2 C2 single 1.083 0.020
ACP 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
ACP O2A PA O1A 119.900 3.000
ACP O2A PA O3A 108.200 3.000
ACP O2A PA "O5'" 108.200 3.000
ACP O1A PA O3A 108.200 3.000
ACP O1A PA "O5'" 108.200 3.000
ACP O3A PA "O5'" 102.600 3.000
ACP PA O3A PB 120.500 3.000
ACP O3A PB O1B 109.500 3.000
ACP O3A PB O2B 109.500 3.000
ACP O3A PB C3B 109.500 3.000
ACP O1B PB O2B 109.500 3.000
ACP O1B PB C3B 109.500 3.000
ACP O2B PB C3B 109.500 3.000
ACP PB O2B HOB2 120.000 3.000
ACP PB C3B H3B1 109.500 3.000
ACP PB C3B H3B2 109.500 3.000
ACP PB C3B PG 109.500 3.000
ACP H3B1 C3B H3B2 107.900 3.000
ACP H3B1 C3B PG 109.500 3.000
ACP H3B2 C3B PG 109.500 3.000
ACP C3B PG O3G 109.500 3.000
ACP C3B PG O2G 109.500 3.000
ACP C3B PG O1G 109.500 3.000
ACP O3G PG O2G 109.500 3.000
ACP O3G PG O1G 109.500 3.000
ACP O2G PG O1G 109.500 3.000
ACP PG O3G HOG3 120.000 3.000
ACP PG O2G HOG2 120.000 3.000
ACP PA "O5'" "C5'" 120.500 3.000
ACP "O5'" "C5'" "H5'1" 109.470 3.000
ACP "O5'" "C5'" "H5'2" 109.470 3.000
ACP "O5'" "C5'" "C4'" 109.470 3.000
ACP "H5'1" "C5'" "H5'2" 107.900 3.000
ACP "H5'1" "C5'" "C4'" 109.470 3.000
ACP "H5'2" "C5'" "C4'" 109.470 3.000
ACP "C5'" "C4'" "H4'" 108.340 3.000
ACP "C5'" "C4'" "C3'" 111.000 3.000
ACP "C5'" "C4'" "O4'" 109.470 3.000
ACP "H4'" "C4'" "C3'" 108.340 3.000
ACP "H4'" "C4'" "O4'" 109.470 3.000
ACP "C3'" "C4'" "O4'" 109.470 3.000
ACP "C4'" "C3'" "H3'" 108.340 3.000
ACP "C4'" "C3'" "O3'" 109.470 3.000
ACP "C4'" "C3'" "C2'" 111.000 3.000
ACP "H3'" "C3'" "O3'" 109.470 3.000
ACP "H3'" "C3'" "C2'" 108.340 3.000
ACP "O3'" "C3'" "C2'" 109.470 3.000
ACP "C3'" "O3'" "HO3'" 109.470 3.000
ACP "C3'" "C2'" "H2'" 108.340 3.000
ACP "C3'" "C2'" "O2'" 109.470 3.000
ACP "C3'" "C2'" "C1'" 111.000 3.000
ACP "H2'" "C2'" "O2'" 109.470 3.000
ACP "H2'" "C2'" "C1'" 108.340 3.000
ACP "O2'" "C2'" "C1'" 109.470 3.000
ACP "C2'" "O2'" "HO2'" 109.470 3.000
ACP "C2'" "C1'" "H1'" 108.340 3.000
ACP "C2'" "C1'" "O4'" 109.470 3.000
ACP "C2'" "C1'" N9 109.470 3.000
ACP "H1'" "C1'" "O4'" 109.470 3.000
ACP "H1'" "C1'" N9 109.470 3.000
ACP "O4'" "C1'" N9 109.470 3.000
ACP "C1'" "O4'" "C4'" 111.800 3.000
ACP "C1'" N9 C4 126.000 3.000
ACP "C1'" N9 C8 126.000 3.000
ACP C4 N9 C8 108.000 3.000
ACP N9 C4 C5 108.000 3.000
ACP N9 C4 N3 132.000 3.000
ACP C5 C4 N3 120.000 3.000
ACP C4 C5 N7 108.000 3.000
ACP C4 C5 C6 120.000 3.000
ACP N7 C5 C6 132.000 3.000
ACP C5 N7 C8 108.000 3.000
ACP N7 C8 H8 126.000 3.000
ACP N7 C8 N9 108.000 3.000
ACP H8 C8 N9 126.000 3.000
ACP C4 N3 C2 120.000 3.000
ACP N3 C2 H2 120.000 3.000
ACP N3 C2 N1 120.000 3.000
ACP H2 C2 N1 120.000 3.000
ACP C2 N1 C6 120.000 3.000
ACP N1 C6 N6 120.000 3.000
ACP N1 C6 C5 120.000 3.000
ACP N6 C6 C5 120.000 3.000
ACP C6 N6 HN62 120.000 3.000
ACP C6 N6 HN61 120.000 3.000
ACP 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
ACP var_1 O2A PA O3A PB -59.999 20.000 1
ACP var_2 PA O3A PB C3B 179.986 20.000 1
ACP var_3 O3A PB O2B HOB2 59.958 20.000 1
ACP var_4 O3A PB C3B PG -179.976 20.000 1
ACP var_5 PB C3B PG O1G 60.003 20.000 1
ACP var_6 C3B PG O3G HOG3 -59.974 20.000 1
ACP var_7 C3B PG O2G HOG2 -179.988 20.000 1
ACP var_8 O2A PA "O5'" "C5'" 60.035 20.000 1
ACP var_9 PA "O5'" "C5'" "C4'" 179.988 20.000 1
ACP var_10 "O5'" "C5'" "C4'" "C3'" 176.883 20.000 3
ACP var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ACP var_12 "C5'" "C4'" "C3'" "C2'" -150.000 20.000 3
ACP var_13 "C4'" "C3'" "O3'" "HO3'" -179.924 20.000 1
ACP var_14 "C4'" "C3'" "C2'" "C1'" 0.000 20.000 3
ACP var_15 "C3'" "C2'" "O2'" "HO2'" -61.491 20.000 1
ACP var_16 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ACP var_17 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ACP var_18 "C2'" "C1'" N9 C4 91.466 20.000 1
ACP CONST_1 "C1'" N9 C8 N7 180.000 0.000 0
ACP CONST_2 "C1'" N9 C4 N3 0.000 0.000 0
ACP CONST_3 N9 C4 C5 N7 0.000 0.000 0
ACP CONST_4 C4 C5 C6 N1 0.000 0.000 0
ACP CONST_5 C4 C5 N7 C8 0.000 0.000 0
ACP CONST_6 C5 N7 C8 N9 0.000 0.000 0
ACP CONST_7 N9 C4 N3 C2 180.000 0.000 0
ACP CONST_8 C4 N3 C2 N1 0.000 0.000 0
ACP CONST_9 N3 C2 N1 C6 0.000 0.000 0
ACP CONST_10 C2 N1 C6 N6 180.000 0.000 0
ACP CONST_11 N1 C6 N6 HN61 0.049 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
ACP chir_01 "C4'" "C5'" "O4'" "C3'" negativ
ACP chir_02 "C3'" "C4'" "O3'" "C2'" negativ
ACP chir_03 "C2'" "C3'" "O2'" "C1'" negativ
ACP chir_04 "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
ACP plan-1 N9 0.020
ACP plan-1 "C1'" 0.020
ACP plan-1 C8 0.020
ACP plan-1 C4 0.020
ACP plan-1 N7 0.020
ACP plan-1 H8 0.020
ACP plan-1 C5 0.020
ACP plan-1 C6 0.020
ACP plan-1 N1 0.020
ACP plan-1 C2 0.020
ACP plan-1 N3 0.020
ACP plan-1 N6 0.020
ACP plan-1 H2 0.020
ACP plan-1 HN62 0.020
ACP plan-1 HN61 0.020
ACP plan-2 N6 0.020
ACP plan-2 C6 0.020
ACP plan-2 HN61 0.020
ACP plan-2 HN62 0.020
# ------------------------------------------------------
|
