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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
AHZ AHZ 'ADENOSINE DIPHOSPHATE 5-(BETA-ETHYL)' non-polymer 57 38 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AHZ
#
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
AHZ O2R O OC -0.500 0.000 0.000 0.000
AHZ C1R C C 0.000 -0.901 -0.661 0.562
AHZ O1R O OC -0.500 -0.718 -1.870 0.827
AHZ C2T C CR5 0.000 -2.174 -0.019 0.911
AHZ S1T S S2 0.000 -3.614 -0.716 1.708
AHZ N3T N NRD5 0.000 -2.566 1.237 0.719
AHZ C4T C CR5 0.000 -3.750 1.618 1.106
AHZ C1M C CH3 0.000 -4.195 3.041 0.889
AHZ H1M3 H H 0.000 -4.874 3.319 1.653
AHZ H1M2 H H 0.000 -3.352 3.682 0.915
AHZ H1M1 H H 0.000 -4.671 3.122 -0.053
AHZ C5T C CR5 0.000 -4.587 0.724 1.712
AHZ C6T C CH2 0.000 -5.983 0.930 2.239
AHZ H6T1 H H 0.000 -6.095 1.963 2.575
AHZ H6T2 H H 0.000 -6.158 0.254 3.079
AHZ C7T C CH2 0.000 -6.995 0.640 1.129
AHZ H7T1 H H 0.000 -6.880 -0.393 0.793
AHZ H7T2 H H 0.000 -6.818 1.316 0.290
AHZ O3B O O2 0.000 -8.320 0.835 1.629
AHZ PB P P 0.000 -9.327 0.513 0.415
AHZ O1B O OP -0.500 -9.132 1.510 -0.666
AHZ O2B O OP -0.500 -9.052 -0.846 -0.110
AHZ O3A O O2 0.000 -10.846 0.586 0.944
AHZ PA P P 0.000 -11.746 -0.235 -0.108
AHZ O2A O OP -0.500 -11.922 0.569 -1.342
AHZ O1A O OP -0.500 -11.072 -1.513 -0.443
AHZ "O5'" O O2 0.000 -13.186 -0.542 0.542
AHZ "C5'" C CH2 0.000 -13.891 -1.368 -0.387
AHZ "H5'1" H H 0.000 -13.332 -2.293 -0.548
AHZ "H5'2" H H 0.000 -13.998 -0.839 -1.337
AHZ "C4'" C CH1 0.000 -15.276 -1.698 0.173
AHZ "H4'" H H 0.000 -15.178 -2.139 1.175
AHZ "C3'" C CH1 0.000 -15.999 -2.685 -0.765
AHZ "H3'" H H 0.000 -15.384 -2.893 -1.652
AHZ "O3'" O OH1 0.000 -16.314 -3.899 -0.080
AHZ H3 H H 0.000 -16.819 -4.478 -0.667
AHZ "O4'" O O2 0.000 -16.073 -0.505 0.240
AHZ "C1'" C CH1 0.000 -17.437 -0.893 -0.031
AHZ "H1'" H H 0.000 -17.893 -1.350 0.858
AHZ "C2'" C CH1 0.000 -17.296 -1.937 -1.169
AHZ "H2'" H H 0.000 -17.177 -1.442 -2.143
AHZ "O2'" O OH1 0.000 -18.414 -2.828 -1.184
AHZ H1 H H 0.000 -18.305 -3.468 -1.900
AHZ N9 N NR5 0.000 -18.223 0.259 -0.479
AHZ C4 C CR56 0.000 -19.586 0.393 -0.400
AHZ C5 C CR56 0.000 -19.884 1.654 -0.943
AHZ N7 N NRD5 0.000 -18.710 2.210 -1.327
AHZ C8 C CR15 0.000 -17.734 1.394 -1.055
AHZ H8 H H 0.000 -16.688 1.588 -1.257
AHZ N3 N NRD6 0.000 -20.578 -0.362 0.062
AHZ C2 C CR16 0.000 -21.824 0.057 0.002
AHZ H2 H H 0.000 -22.609 -0.585 0.383
AHZ N1 N NRD6 0.000 -22.153 1.232 -0.504
AHZ C6 C CR6 0.000 -21.230 2.058 -0.985
AHZ N6 N NH2 0.000 -21.584 3.286 -1.515
AHZ HN62 H H 0.000 -22.557 3.574 -1.542
AHZ HN61 H H 0.000 -20.874 3.913 -1.882
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
AHZ O2R n/a C1R START
AHZ C1R O2R C2T .
AHZ O1R C1R . .
AHZ C2T C1R N3T .
AHZ S1T C2T . .
AHZ N3T C2T C4T .
AHZ C4T N3T C5T .
AHZ C1M C4T H1M1 .
AHZ H1M3 C1M . .
AHZ H1M2 C1M . .
AHZ H1M1 C1M . .
AHZ C5T C4T C6T .
AHZ C6T C5T C7T .
AHZ H6T1 C6T . .
AHZ H6T2 C6T . .
AHZ C7T C6T O3B .
AHZ H7T1 C7T . .
AHZ H7T2 C7T . .
AHZ O3B C7T PB .
AHZ PB O3B O3A .
AHZ O1B PB . .
AHZ O2B PB . .
AHZ O3A PB PA .
AHZ PA O3A "O5'" .
AHZ O2A PA . .
AHZ O1A PA . .
AHZ "O5'" PA "C5'" .
AHZ "C5'" "O5'" "C4'" .
AHZ "H5'1" "C5'" . .
AHZ "H5'2" "C5'" . .
AHZ "C4'" "C5'" "O4'" .
AHZ "H4'" "C4'" . .
AHZ "C3'" "C4'" "O3'" .
AHZ "H3'" "C3'" . .
AHZ "O3'" "C3'" H3 .
AHZ H3 "O3'" . .
AHZ "O4'" "C4'" "C1'" .
AHZ "C1'" "O4'" N9 .
AHZ "H1'" "C1'" . .
AHZ "C2'" "C1'" "O2'" .
AHZ "H2'" "C2'" . .
AHZ "O2'" "C2'" H1 .
AHZ H1 "O2'" . .
AHZ N9 "C1'" C4 .
AHZ C4 N9 N3 .
AHZ C5 C4 N7 .
AHZ N7 C5 C8 .
AHZ C8 N7 H8 .
AHZ H8 C8 . .
AHZ N3 C4 C2 .
AHZ C2 N3 N1 .
AHZ H2 C2 . .
AHZ N1 C2 C6 .
AHZ C6 N1 N6 .
AHZ N6 C6 HN61 .
AHZ HN62 N6 . .
AHZ HN61 N6 . END
AHZ "C2'" "C3'" . ADD
AHZ N9 C8 . ADD
AHZ C5 C6 . ADD
AHZ C5T S1T . 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
AHZ "O2'" "C2'" single 1.432 0.020
AHZ H1 "O2'" single 0.967 0.020
AHZ "C2'" "C3'" single 1.524 0.020
AHZ "C2'" "C1'" single 1.524 0.020
AHZ "H2'" "C2'" single 1.099 0.020
AHZ "O3'" "C3'" single 1.432 0.020
AHZ "C3'" "C4'" single 1.524 0.020
AHZ "H3'" "C3'" single 1.099 0.020
AHZ H3 "O3'" single 0.967 0.020
AHZ N9 "C1'" single 1.485 0.020
AHZ "C1'" "O4'" single 1.426 0.020
AHZ "H1'" "C1'" single 1.099 0.020
AHZ N9 C8 single 1.337 0.020
AHZ C4 N9 single 1.337 0.020
AHZ C8 N7 double 1.350 0.020
AHZ H8 C8 single 1.083 0.020
AHZ N7 C5 single 1.350 0.020
AHZ C5 C6 single 1.490 0.020
AHZ C5 C4 double 1.490 0.020
AHZ C6 N1 double 1.350 0.020
AHZ N6 C6 single 1.355 0.020
AHZ N1 C2 single 1.337 0.020
AHZ C2 N3 double 1.337 0.020
AHZ H2 C2 single 1.083 0.020
AHZ HN61 N6 single 1.010 0.020
AHZ HN62 N6 single 1.010 0.020
AHZ N3 C4 single 1.355 0.020
AHZ "O4'" "C4'" single 1.426 0.020
AHZ "C4'" "C5'" single 1.524 0.020
AHZ "H4'" "C4'" single 1.099 0.020
AHZ "C5'" "O5'" single 1.426 0.020
AHZ "H5'1" "C5'" single 1.092 0.020
AHZ "H5'2" "C5'" single 1.092 0.020
AHZ "O5'" PA single 1.610 0.020
AHZ O2A PA deloc 1.510 0.020
AHZ O1A PA deloc 1.510 0.020
AHZ PA O3A single 1.610 0.020
AHZ O3A PB single 1.610 0.020
AHZ O1B PB deloc 1.510 0.020
AHZ O2B PB deloc 1.510 0.020
AHZ PB O3B single 1.610 0.020
AHZ O3B C7T single 1.426 0.020
AHZ C7T C6T single 1.524 0.020
AHZ H7T1 C7T single 1.092 0.020
AHZ H7T2 C7T single 1.092 0.020
AHZ C6T C5T single 1.510 0.020
AHZ H6T1 C6T single 1.092 0.020
AHZ H6T2 C6T single 1.092 0.020
AHZ C5T S1T single 1.745 0.020
AHZ C5T C4T double 1.490 0.020
AHZ S1T C2T single 1.745 0.020
AHZ C2T C1R single 1.490 0.020
AHZ N3T C2T double 1.350 0.020
AHZ O1R C1R deloc 1.250 0.020
AHZ C1R O2R deloc 1.250 0.020
AHZ C4T N3T single 1.350 0.020
AHZ C1M C4T single 1.506 0.020
AHZ H1M1 C1M single 1.059 0.020
AHZ H1M2 C1M single 1.059 0.020
AHZ H1M3 C1M 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
AHZ O2R C1R O1R 123.000 3.000
AHZ O2R C1R C2T 120.000 3.000
AHZ O1R C1R C2T 120.000 3.000
AHZ C1R C2T S1T 108.000 3.000
AHZ C1R C2T N3T 126.000 3.000
AHZ S1T C2T N3T 108.000 3.000
AHZ C2T S1T C5T 97.411 3.000
AHZ C2T N3T C4T 108.000 3.000
AHZ N3T C4T C1M 126.000 3.000
AHZ N3T C4T C5T 108.000 3.000
AHZ C1M C4T C5T 126.000 3.000
AHZ C4T C1M H1M3 109.470 3.000
AHZ C4T C1M H1M2 109.470 3.000
AHZ C4T C1M H1M1 109.470 3.000
AHZ H1M3 C1M H1M2 109.470 3.000
AHZ H1M3 C1M H1M1 109.470 3.000
AHZ H1M2 C1M H1M1 109.470 3.000
AHZ C4T C5T C6T 126.000 3.000
AHZ C4T C5T S1T 108.000 3.000
AHZ C6T C5T S1T 108.000 3.000
AHZ C5T C6T H6T1 109.470 3.000
AHZ C5T C6T H6T2 109.470 3.000
AHZ C5T C6T C7T 109.470 3.000
AHZ H6T1 C6T H6T2 107.900 3.000
AHZ H6T1 C6T C7T 109.470 3.000
AHZ H6T2 C6T C7T 109.470 3.000
AHZ C6T C7T H7T1 109.470 3.000
AHZ C6T C7T H7T2 109.470 3.000
AHZ C6T C7T O3B 109.470 3.000
AHZ H7T1 C7T H7T2 107.900 3.000
AHZ H7T1 C7T O3B 109.470 3.000
AHZ H7T2 C7T O3B 109.470 3.000
AHZ C7T O3B PB 120.500 3.000
AHZ O3B PB O1B 108.200 3.000
AHZ O3B PB O2B 108.200 3.000
AHZ O3B PB O3A 102.600 3.000
AHZ O1B PB O2B 119.900 3.000
AHZ O1B PB O3A 108.200 3.000
AHZ O2B PB O3A 108.200 3.000
AHZ PB O3A PA 120.500 3.000
AHZ O3A PA O2A 108.200 3.000
AHZ O3A PA O1A 108.200 3.000
AHZ O3A PA "O5'" 102.600 3.000
AHZ O2A PA O1A 119.900 3.000
AHZ O2A PA "O5'" 108.200 3.000
AHZ O1A PA "O5'" 108.200 3.000
AHZ PA "O5'" "C5'" 120.500 3.000
AHZ "O5'" "C5'" "H5'1" 109.470 3.000
AHZ "O5'" "C5'" "H5'2" 109.470 3.000
AHZ "O5'" "C5'" "C4'" 109.470 3.000
AHZ "H5'1" "C5'" "H5'2" 107.900 3.000
AHZ "H5'1" "C5'" "C4'" 109.470 3.000
AHZ "H5'2" "C5'" "C4'" 109.470 3.000
AHZ "C5'" "C4'" "H4'" 108.340 3.000
AHZ "C5'" "C4'" "C3'" 111.000 3.000
AHZ "C5'" "C4'" "O4'" 109.470 3.000
AHZ "H4'" "C4'" "C3'" 108.340 3.000
AHZ "H4'" "C4'" "O4'" 109.470 3.000
AHZ "C3'" "C4'" "O4'" 109.470 3.000
AHZ "C4'" "C3'" "H3'" 108.340 3.000
AHZ "C4'" "C3'" "O3'" 109.470 3.000
AHZ "C4'" "C3'" "C2'" 111.000 3.000
AHZ "H3'" "C3'" "O3'" 109.470 3.000
AHZ "H3'" "C3'" "C2'" 108.340 3.000
AHZ "O3'" "C3'" "C2'" 109.470 3.000
AHZ "C3'" "O3'" H3 109.470 3.000
AHZ "C4'" "O4'" "C1'" 111.800 3.000
AHZ "O4'" "C1'" "H1'" 109.470 3.000
AHZ "O4'" "C1'" "C2'" 109.470 3.000
AHZ "O4'" "C1'" N9 109.470 3.000
AHZ "H1'" "C1'" "C2'" 108.340 3.000
AHZ "H1'" "C1'" N9 109.470 3.000
AHZ "C2'" "C1'" N9 109.470 3.000
AHZ "C1'" "C2'" "H2'" 108.340 3.000
AHZ "C1'" "C2'" "O2'" 109.470 3.000
AHZ "C1'" "C2'" "C3'" 111.000 3.000
AHZ "H2'" "C2'" "O2'" 109.470 3.000
AHZ "H2'" "C2'" "C3'" 108.340 3.000
AHZ "O2'" "C2'" "C3'" 109.470 3.000
AHZ "C2'" "O2'" H1 109.470 3.000
AHZ "C1'" N9 C4 126.000 3.000
AHZ "C1'" N9 C8 126.000 3.000
AHZ C4 N9 C8 108.000 3.000
AHZ N9 C4 C5 108.000 3.000
AHZ N9 C4 N3 132.000 3.000
AHZ C5 C4 N3 120.000 3.000
AHZ C4 C5 N7 108.000 3.000
AHZ C4 C5 C6 120.000 3.000
AHZ N7 C5 C6 132.000 3.000
AHZ C5 N7 C8 108.000 3.000
AHZ N7 C8 H8 126.000 3.000
AHZ N7 C8 N9 108.000 3.000
AHZ H8 C8 N9 126.000 3.000
AHZ C4 N3 C2 120.000 3.000
AHZ N3 C2 H2 120.000 3.000
AHZ N3 C2 N1 120.000 3.000
AHZ H2 C2 N1 120.000 3.000
AHZ C2 N1 C6 120.000 3.000
AHZ N1 C6 N6 120.000 3.000
AHZ N1 C6 C5 120.000 3.000
AHZ N6 C6 C5 120.000 3.000
AHZ C6 N6 HN62 120.000 3.000
AHZ C6 N6 HN61 120.000 3.000
AHZ 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
AHZ var_1 O2R C1R C2T N3T 0.055 20.000 1
AHZ CONST_1 C1R C2T S1T C5T 180.000 0.000 0
AHZ CONST_2 C1R C2T N3T C4T 180.000 0.000 0
AHZ CONST_3 C2T N3T C4T C5T 0.000 0.000 0
AHZ var_2 N3T C4T C1M H1M1 90.037 20.000 1
AHZ CONST_4 N3T C4T C5T C6T 180.000 0.000 0
AHZ CONST_5 C4T C5T S1T C2T 0.000 0.000 0
AHZ var_3 C4T C5T C6T C7T 89.687 20.000 2
AHZ var_4 C5T C6T C7T O3B 179.987 20.000 3
AHZ var_5 C6T C7T O3B PB -179.994 20.000 1
AHZ var_6 C7T O3B PB O3A 174.997 20.000 1
AHZ var_7 O3B PB O3A PA -160.006 20.000 1
AHZ var_8 PB O3A PA "O5'" 164.999 20.000 1
AHZ var_9 O3A PA "O5'" "C5'" -175.021 20.000 1
AHZ var_10 PA "O5'" "C5'" "C4'" -179.985 20.000 1
AHZ var_11 "O5'" "C5'" "C4'" "O4'" 66.727 20.000 3
AHZ var_12 "C5'" "C4'" "C3'" "O3'" 120.000 20.000 3
AHZ var_13 "C4'" "C3'" "O3'" H3 176.167 20.000 1
AHZ var_14 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
AHZ var_15 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
AHZ var_16 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
AHZ var_17 "C1'" "C2'" "C3'" "C4'" -30.000 20.000 3
AHZ var_18 "C1'" "C2'" "O2'" H1 179.960 20.000 1
AHZ var_19 "O4'" "C1'" N9 C4 -156.746 20.000 1
AHZ CONST_6 "C1'" N9 C8 N7 180.000 0.000 0
AHZ CONST_7 "C1'" N9 C4 N3 0.000 0.000 0
AHZ CONST_8 N9 C4 C5 N7 0.000 0.000 0
AHZ CONST_9 C4 C5 C6 N1 0.000 0.000 0
AHZ CONST_10 C4 C5 N7 C8 0.000 0.000 0
AHZ CONST_11 C5 N7 C8 N9 0.000 0.000 0
AHZ CONST_12 N9 C4 N3 C2 180.000 0.000 0
AHZ CONST_13 C4 N3 C2 N1 0.000 0.000 0
AHZ CONST_14 N3 C2 N1 C6 0.000 0.000 0
AHZ CONST_15 C2 N1 C6 N6 180.000 0.000 0
AHZ CONST_16 N1 C6 N6 HN61 -179.945 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
AHZ chir_01 "C2'" "O2'" "C3'" "C1'" positiv
AHZ chir_02 "C3'" "C2'" "O3'" "C4'" positiv
AHZ chir_03 "C1'" "C2'" N9 "O4'" positiv
AHZ chir_04 "C4'" "C3'" "O4'" "C5'" 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
AHZ plan-1 N9 0.020
AHZ plan-1 "C1'" 0.020
AHZ plan-1 C8 0.020
AHZ plan-1 C4 0.020
AHZ plan-1 N7 0.020
AHZ plan-1 H8 0.020
AHZ plan-1 C5 0.020
AHZ plan-1 C6 0.020
AHZ plan-1 N1 0.020
AHZ plan-1 C2 0.020
AHZ plan-1 N3 0.020
AHZ plan-1 N6 0.020
AHZ plan-1 H2 0.020
AHZ plan-1 HN62 0.020
AHZ plan-1 HN61 0.020
AHZ plan-2 N6 0.020
AHZ plan-2 C6 0.020
AHZ plan-2 HN61 0.020
AHZ plan-2 HN62 0.020
AHZ plan-3 C5T 0.020
AHZ plan-3 C6T 0.020
AHZ plan-3 S1T 0.020
AHZ plan-3 C4T 0.020
AHZ plan-3 C2T 0.020
AHZ plan-3 N3T 0.020
AHZ plan-3 C1R 0.020
AHZ plan-3 C1M 0.020
AHZ plan-4 C1R 0.020
AHZ plan-4 C2T 0.020
AHZ plan-4 O1R 0.020
AHZ plan-4 O2R 0.020
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