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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
TXP TXP '1,4,5,6-TETRAHYDRONICOTINAMIDE ADENI' non-polymer 76 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TXP
#
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
TXP OP1 O OP -0.666 0.000 0.000 0.000
TXP P2 P P 0.000 -0.143 -1.405 -0.542
TXP OP3 O OP -0.666 -0.426 -1.500 -2.025
TXP OP2 O OP -0.666 1.075 -2.286 -0.364
TXP "O2'" O O2 0.000 -1.330 -2.280 0.131
TXP "C2'" C CH1 0.000 -2.658 -1.809 0.032
TXP "H2'" H H 0.000 -2.971 -1.781 -1.022
TXP "C3'" C CH1 0.000 -2.854 -0.447 0.668
TXP "H3'" H H 0.000 -2.556 0.368 -0.006
TXP "O3'" O OH1 0.000 -2.150 -0.396 1.909
TXP "HO3'" H H 0.000 -1.414 -1.023 1.887
TXP "C1'" C CH1 0.000 -3.625 -2.661 0.840
TXP "H1'" H H 0.000 -3.134 -2.967 1.774
TXP N9A N NR5 0.000 -4.095 -3.854 0.139
TXP C8A C CR15 0.000 -5.164 -3.919 -0.718
TXP H8A H H 0.000 -5.786 -3.070 -0.973
TXP N7A N NRD5 0.000 -5.345 -5.133 -1.196
TXP C5A C CR56 0.000 -4.352 -5.888 -0.624
TXP C6A C CR6 0.000 -4.017 -7.234 -0.733
TXP N6A N NH2 0.000 -4.762 -8.095 -1.556
TXP H6A2 H H 0.000 -4.327 -8.570 -2.347
TXP H6A1 H H 0.000 -5.752 -8.262 -1.379
TXP N1A N NRD6 0.000 -2.958 -7.708 -0.032
TXP C2A C CR16 0.000 -2.279 -6.830 0.745
TXP H2A H H 0.000 -1.439 -7.241 1.291
TXP N3A N NRD6 0.000 -2.506 -5.512 0.931
TXP C4A C CR56 0.000 -3.564 -5.112 0.210
TXP "O4'" O O2 0.000 -4.743 -1.810 1.155
TXP "C4'" C CH1 0.000 -4.352 -0.432 0.952
TXP "H4'" H H 0.000 -4.550 0.147 1.865
TXP "C5'" C CH2 0.000 -5.169 0.134 -0.200
TXP "H5'A" H H 0.000 -5.003 -0.466 -1.097
TXP "H5'B" H H 0.000 -4.868 1.166 -0.392
TXP "O5'" O O2 0.000 -6.542 0.098 0.147
TXP PA P P 0.000 -7.655 0.642 -0.895
TXP O1A O OP -0.500 -7.513 2.067 -1.280
TXP O2A O OP -0.500 -7.601 -0.307 -2.034
TXP O3 O O2 0.000 -9.049 0.277 -0.161
TXP PN P P 0.000 -10.579 0.410 -0.663
TXP O2N O OP -0.500 -11.346 -0.226 0.436
TXP O1N O OP -0.500 -10.999 1.790 -1.003
TXP "O5'A" O O2 0.000 -10.662 -0.665 -1.869
TXP "C5'A" C CH2 0.000 -10.273 -2.003 -1.609
TXP "H5'1" H H 0.000 -10.903 -2.426 -0.824
TXP "H5'2" H H 0.000 -9.229 -2.031 -1.291
TXP "C4'A" C CH1 0.000 -10.438 -2.815 -2.887
TXP "H4'A" H H 0.000 -11.478 -2.751 -3.237
TXP "O4'A" O O2 0.000 -9.551 -2.267 -3.887
TXP "C1'A" C CH1 0.000 -8.472 -3.188 -4.115
TXP "H1'A" H H 0.000 -8.604 -3.675 -5.091
TXP "C2'A" C CH1 0.000 -8.551 -4.228 -3.011
TXP "H2'A" H H 0.000 -8.012 -3.872 -2.122
TXP "O2'A" O OH1 0.000 -8.040 -5.484 -3.410
TXP "HO2'" H H 0.000 -8.130 -6.111 -2.681
TXP "C3'A" C CH1 0.000 -10.037 -4.275 -2.729
TXP "H3'A" H H 0.000 -10.253 -4.654 -1.720
TXP "O3'A" O OH1 0.000 -10.710 -5.028 -3.738
TXP HO3A H H 0.000 -10.602 -5.972 -3.559
TXP N1N N NT 0.000 -7.232 -2.467 -4.101
TXP C2N C CH2 0.000 -6.092 -3.370 -4.303
TXP H2N1 H H 0.000 -6.146 -3.793 -5.309
TXP H2N2 H H 0.000 -6.141 -4.177 -3.568
TXP C3N C CH1 0.000 -4.768 -2.603 -4.137
TXP H3N H H 0.000 -4.574 -2.452 -3.066
TXP C7N C C 0.000 -3.644 -3.397 -4.729
TXP N7N N NH2 0.000 -2.668 -3.738 -3.821
TXP H7N2 H H 0.000 -2.743 -3.456 -2.846
TXP H7N1 H H 0.000 -1.855 -4.278 -4.109
TXP O7N O O 0.000 -3.624 -3.718 -5.914
TXP C4N C C1 0.000 -4.771 -1.270 -4.826
TXP H4N H H 0.000 -3.844 -0.737 -4.948
TXP C5N C C1 0.000 -5.905 -0.729 -5.293
TXP H5N H H 0.000 -5.859 0.215 -5.808
TXP C6N C CH2 0.000 -7.240 -1.401 -5.119
TXP H6N2 H H 0.000 -7.522 -1.821 -6.086
TXP H6N1 H H 0.000 -7.959 -0.629 -4.835
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
TXP OP1 n/a P2 START
TXP P2 OP1 "O2'" .
TXP OP3 P2 . .
TXP OP2 P2 . .
TXP "O2'" P2 "C2'" .
TXP "C2'" "O2'" "C1'" .
TXP "H2'" "C2'" . .
TXP "C3'" "C2'" "O3'" .
TXP "H3'" "C3'" . .
TXP "O3'" "C3'" "HO3'" .
TXP "HO3'" "O3'" . .
TXP "C1'" "C2'" "O4'" .
TXP "H1'" "C1'" . .
TXP N9A "C1'" C8A .
TXP C8A N9A N7A .
TXP H8A C8A . .
TXP N7A C8A C5A .
TXP C5A N7A C4A .
TXP C6A C5A N1A .
TXP N6A C6A H6A1 .
TXP H6A2 N6A . .
TXP H6A1 N6A . .
TXP N1A C6A C2A .
TXP C2A N1A N3A .
TXP H2A C2A . .
TXP N3A C2A . .
TXP C4A C5A . .
TXP "O4'" "C1'" "C4'" .
TXP "C4'" "O4'" "C5'" .
TXP "H4'" "C4'" . .
TXP "C5'" "C4'" "O5'" .
TXP "H5'A" "C5'" . .
TXP "H5'B" "C5'" . .
TXP "O5'" "C5'" PA .
TXP PA "O5'" O3 .
TXP O1A PA . .
TXP O2A PA . .
TXP O3 PA PN .
TXP PN O3 "O5'A" .
TXP O2N PN . .
TXP O1N PN . .
TXP "O5'A" PN "C5'A" .
TXP "C5'A" "O5'A" "C4'A" .
TXP "H5'1" "C5'A" . .
TXP "H5'2" "C5'A" . .
TXP "C4'A" "C5'A" "O4'A" .
TXP "H4'A" "C4'A" . .
TXP "O4'A" "C4'A" "C1'A" .
TXP "C1'A" "O4'A" N1N .
TXP "H1'A" "C1'A" . .
TXP "C2'A" "C1'A" "C3'A" .
TXP "H2'A" "C2'A" . .
TXP "O2'A" "C2'A" "HO2'" .
TXP "HO2'" "O2'A" . .
TXP "C3'A" "C2'A" "O3'A" .
TXP "H3'A" "C3'A" . .
TXP "O3'A" "C3'A" HO3A .
TXP HO3A "O3'A" . .
TXP N1N "C1'A" C2N .
TXP C2N N1N C3N .
TXP H2N1 C2N . .
TXP H2N2 C2N . .
TXP C3N C2N C4N .
TXP H3N C3N . .
TXP C7N C3N O7N .
TXP N7N C7N H7N1 .
TXP H7N2 N7N . .
TXP H7N1 N7N . .
TXP O7N C7N . .
TXP C4N C3N C5N .
TXP H4N C4N . .
TXP C5N C4N C6N .
TXP H5N C5N . .
TXP C6N C5N H6N1 .
TXP H6N2 C6N . .
TXP H6N1 C6N . END
TXP "C4'A" "C3'A" . ADD
TXP N1N C6N . ADD
TXP "C4'" "C3'" . ADD
TXP N9A C4A . ADD
TXP C4A N3A . 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
TXP O2N PN deloc 1.510 0.020
TXP O1N PN deloc 1.510 0.020
TXP PN O3 single 1.610 0.020
TXP "O5'A" PN single 1.610 0.020
TXP "C5'A" "O5'A" single 1.426 0.020
TXP "C4'A" "C5'A" single 1.524 0.020
TXP "H5'1" "C5'A" single 1.092 0.020
TXP "H5'2" "C5'A" single 1.092 0.020
TXP "C4'A" "C3'A" single 1.524 0.020
TXP "O4'A" "C4'A" single 1.426 0.020
TXP "H4'A" "C4'A" single 1.099 0.020
TXP "O3'A" "C3'A" single 1.432 0.020
TXP "C3'A" "C2'A" single 1.524 0.020
TXP "H3'A" "C3'A" single 1.099 0.020
TXP HO3A "O3'A" single 0.967 0.020
TXP "C2'A" "C1'A" single 1.524 0.020
TXP "O2'A" "C2'A" single 1.432 0.020
TXP "H2'A" "C2'A" single 1.099 0.020
TXP "HO2'" "O2'A" single 0.967 0.020
TXP "C1'A" "O4'A" single 1.426 0.020
TXP N1N "C1'A" single 1.469 0.020
TXP "H1'A" "C1'A" single 1.099 0.020
TXP C2N N1N single 1.469 0.020
TXP N1N C6N single 1.469 0.020
TXP C6N C5N single 1.510 0.020
TXP H6N1 C6N single 1.092 0.020
TXP H6N2 C6N single 1.092 0.020
TXP C5N C4N double 1.330 0.020
TXP H5N C5N single 1.077 0.020
TXP C4N C3N single 1.510 0.020
TXP H4N C4N single 1.077 0.020
TXP C3N C2N single 1.524 0.020
TXP H3N C3N single 1.099 0.020
TXP C7N C3N single 1.500 0.020
TXP N7N C7N single 1.332 0.020
TXP O7N C7N double 1.220 0.020
TXP H7N1 N7N single 1.010 0.020
TXP H7N2 N7N single 1.010 0.020
TXP H2N1 C2N single 1.092 0.020
TXP H2N2 C2N single 1.092 0.020
TXP O3 PA single 1.610 0.020
TXP PA "O5'" single 1.610 0.020
TXP O1A PA deloc 1.510 0.020
TXP O2A PA deloc 1.510 0.020
TXP "O5'" "C5'" single 1.426 0.020
TXP "C5'" "C4'" single 1.524 0.020
TXP "H5'A" "C5'" single 1.092 0.020
TXP "H5'B" "C5'" single 1.092 0.020
TXP "C4'" "O4'" single 1.426 0.020
TXP "C4'" "C3'" single 1.524 0.020
TXP "H4'" "C4'" single 1.099 0.020
TXP "C3'" "C2'" single 1.524 0.020
TXP "O3'" "C3'" single 1.432 0.020
TXP "H3'" "C3'" single 1.099 0.020
TXP "HO3'" "O3'" single 0.967 0.020
TXP "O4'" "C1'" single 1.426 0.020
TXP N9A "C1'" single 1.485 0.020
TXP "C1'" "C2'" single 1.524 0.020
TXP "H1'" "C1'" single 1.099 0.020
TXP "C2'" "O2'" single 1.426 0.020
TXP "H2'" "C2'" single 1.099 0.020
TXP "O2'" P2 single 1.610 0.020
TXP P2 OP1 deloc 1.510 0.020
TXP OP2 P2 deloc 1.510 0.020
TXP OP3 P2 deloc 1.510 0.020
TXP N9A C4A single 1.337 0.020
TXP C8A N9A single 1.337 0.020
TXP C4A N3A double 1.355 0.020
TXP C4A C5A single 1.490 0.020
TXP N3A C2A single 1.337 0.020
TXP C2A N1A double 1.337 0.020
TXP H2A C2A single 1.083 0.020
TXP N1A C6A single 1.350 0.020
TXP N6A C6A single 1.355 0.020
TXP C6A C5A double 1.490 0.020
TXP H6A1 N6A single 1.010 0.020
TXP H6A2 N6A single 1.010 0.020
TXP C5A N7A single 1.350 0.020
TXP N7A C8A double 1.350 0.020
TXP H8A C8A single 1.083 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
TXP OP1 P2 OP3 119.900 3.000
TXP OP1 P2 OP2 119.900 3.000
TXP OP1 P2 "O2'" 108.200 3.000
TXP OP3 P2 OP2 119.900 3.000
TXP OP3 P2 "O2'" 108.200 3.000
TXP OP2 P2 "O2'" 108.200 3.000
TXP P2 "O2'" "C2'" 120.500 3.000
TXP "O2'" "C2'" "H2'" 109.470 3.000
TXP "O2'" "C2'" "C3'" 109.470 3.000
TXP "O2'" "C2'" "C1'" 109.470 3.000
TXP "H2'" "C2'" "C3'" 108.340 3.000
TXP "H2'" "C2'" "C1'" 108.340 3.000
TXP "C3'" "C2'" "C1'" 111.000 3.000
TXP "C2'" "C3'" "H3'" 108.340 3.000
TXP "C2'" "C3'" "O3'" 109.470 3.000
TXP "C2'" "C3'" "C4'" 111.000 3.000
TXP "H3'" "C3'" "O3'" 109.470 3.000
TXP "H3'" "C3'" "C4'" 108.340 3.000
TXP "O3'" "C3'" "C4'" 109.470 3.000
TXP "C3'" "O3'" "HO3'" 109.470 3.000
TXP "C2'" "C1'" "H1'" 108.340 3.000
TXP "C2'" "C1'" N9A 109.470 3.000
TXP "C2'" "C1'" "O4'" 109.470 3.000
TXP "H1'" "C1'" N9A 109.470 3.000
TXP "H1'" "C1'" "O4'" 109.470 3.000
TXP N9A "C1'" "O4'" 109.470 3.000
TXP "C1'" N9A C8A 126.000 3.000
TXP "C1'" N9A C4A 126.000 3.000
TXP C8A N9A C4A 108.000 3.000
TXP N9A C8A H8A 126.000 3.000
TXP N9A C8A N7A 108.000 3.000
TXP H8A C8A N7A 126.000 3.000
TXP C8A N7A C5A 108.000 3.000
TXP N7A C5A C6A 132.000 3.000
TXP N7A C5A C4A 108.000 3.000
TXP C6A C5A C4A 120.000 3.000
TXP C5A C6A N6A 120.000 3.000
TXP C5A C6A N1A 120.000 3.000
TXP N6A C6A N1A 120.000 3.000
TXP C6A N6A H6A2 120.000 3.000
TXP C6A N6A H6A1 120.000 3.000
TXP H6A2 N6A H6A1 120.000 3.000
TXP C6A N1A C2A 120.000 3.000
TXP N1A C2A H2A 120.000 3.000
TXP N1A C2A N3A 120.000 3.000
TXP H2A C2A N3A 120.000 3.000
TXP C2A N3A C4A 120.000 3.000
TXP C5A C4A N9A 108.000 3.000
TXP C5A C4A N3A 120.000 3.000
TXP N9A C4A N3A 132.000 3.000
TXP "C1'" "O4'" "C4'" 111.800 3.000
TXP "O4'" "C4'" "H4'" 109.470 3.000
TXP "O4'" "C4'" "C5'" 109.470 3.000
TXP "O4'" "C4'" "C3'" 109.470 3.000
TXP "H4'" "C4'" "C5'" 108.340 3.000
TXP "H4'" "C4'" "C3'" 108.340 3.000
TXP "C5'" "C4'" "C3'" 111.000 3.000
TXP "C4'" "C5'" "H5'A" 109.470 3.000
TXP "C4'" "C5'" "H5'B" 109.470 3.000
TXP "C4'" "C5'" "O5'" 109.470 3.000
TXP "H5'A" "C5'" "H5'B" 107.900 3.000
TXP "H5'A" "C5'" "O5'" 109.470 3.000
TXP "H5'B" "C5'" "O5'" 109.470 3.000
TXP "C5'" "O5'" PA 120.500 3.000
TXP "O5'" PA O1A 108.200 3.000
TXP "O5'" PA O2A 108.200 3.000
TXP "O5'" PA O3 102.600 3.000
TXP O1A PA O2A 119.900 3.000
TXP O1A PA O3 108.200 3.000
TXP O2A PA O3 108.200 3.000
TXP PA O3 PN 120.500 3.000
TXP O3 PN O2N 108.200 3.000
TXP O3 PN O1N 108.200 3.000
TXP O3 PN "O5'A" 102.600 3.000
TXP O2N PN O1N 119.900 3.000
TXP O2N PN "O5'A" 108.200 3.000
TXP O1N PN "O5'A" 108.200 3.000
TXP PN "O5'A" "C5'A" 120.500 3.000
TXP "O5'A" "C5'A" "H5'1" 109.470 3.000
TXP "O5'A" "C5'A" "H5'2" 109.470 3.000
TXP "O5'A" "C5'A" "C4'A" 109.470 3.000
TXP "H5'1" "C5'A" "H5'2" 107.900 3.000
TXP "H5'1" "C5'A" "C4'A" 109.470 3.000
TXP "H5'2" "C5'A" "C4'A" 109.470 3.000
TXP "C5'A" "C4'A" "H4'A" 108.340 3.000
TXP "C5'A" "C4'A" "O4'A" 109.470 3.000
TXP "C5'A" "C4'A" "C3'A" 111.000 3.000
TXP "H4'A" "C4'A" "O4'A" 109.470 3.000
TXP "H4'A" "C4'A" "C3'A" 108.340 3.000
TXP "O4'A" "C4'A" "C3'A" 109.470 3.000
TXP "C4'A" "O4'A" "C1'A" 111.800 3.000
TXP "O4'A" "C1'A" "H1'A" 109.470 3.000
TXP "O4'A" "C1'A" "C2'A" 109.470 3.000
TXP "O4'A" "C1'A" N1N 109.500 3.000
TXP "H1'A" "C1'A" "C2'A" 108.340 3.000
TXP "H1'A" "C1'A" N1N 109.500 3.000
TXP "C2'A" "C1'A" N1N 109.500 3.000
TXP "C1'A" "C2'A" "H2'A" 108.340 3.000
TXP "C1'A" "C2'A" "O2'A" 109.470 3.000
TXP "C1'A" "C2'A" "C3'A" 111.000 3.000
TXP "H2'A" "C2'A" "O2'A" 109.470 3.000
TXP "H2'A" "C2'A" "C3'A" 108.340 3.000
TXP "O2'A" "C2'A" "C3'A" 109.470 3.000
TXP "C2'A" "O2'A" "HO2'" 109.470 3.000
TXP "C2'A" "C3'A" "H3'A" 108.340 3.000
TXP "C2'A" "C3'A" "O3'A" 109.470 3.000
TXP "C2'A" "C3'A" "C4'A" 111.000 3.000
TXP "H3'A" "C3'A" "O3'A" 109.470 3.000
TXP "H3'A" "C3'A" "C4'A" 108.340 3.000
TXP "O3'A" "C3'A" "C4'A" 109.470 3.000
TXP "C3'A" "O3'A" HO3A 109.470 3.000
TXP "C1'A" N1N C2N 109.470 3.000
TXP "C1'A" N1N C6N 109.470 3.000
TXP C2N N1N C6N 109.470 3.000
TXP N1N C2N H2N1 109.470 3.000
TXP N1N C2N H2N2 109.470 3.000
TXP N1N C2N C3N 109.500 3.000
TXP H2N1 C2N H2N2 107.900 3.000
TXP H2N1 C2N C3N 109.470 3.000
TXP H2N2 C2N C3N 109.470 3.000
TXP C2N C3N H3N 108.340 3.000
TXP C2N C3N C7N 109.470 3.000
TXP C2N C3N C4N 109.470 3.000
TXP H3N C3N C7N 108.810 3.000
TXP H3N C3N C4N 108.810 3.000
TXP C7N C3N C4N 109.470 3.000
TXP C3N C7N N7N 120.000 3.000
TXP C3N C7N O7N 120.500 3.000
TXP N7N C7N O7N 123.000 3.000
TXP C7N N7N H7N2 120.000 3.000
TXP C7N N7N H7N1 120.000 3.000
TXP H7N2 N7N H7N1 120.000 3.000
TXP C3N C4N H4N 120.000 3.000
TXP C3N C4N C5N 120.000 3.000
TXP H4N C4N C5N 120.000 3.000
TXP C4N C5N H5N 120.000 3.000
TXP C4N C5N C6N 120.000 3.000
TXP H5N C5N C6N 120.000 3.000
TXP C5N C6N H6N2 109.470 3.000
TXP C5N C6N H6N1 109.470 3.000
TXP C5N C6N N1N 109.500 3.000
TXP H6N2 C6N H6N1 107.900 3.000
TXP H6N2 C6N N1N 109.470 3.000
TXP H6N1 C6N N1N 109.470 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
TXP var_1 OP1 P2 "O2'" "C2'" 59.966 20.000 1
TXP var_2 P2 "O2'" "C2'" "C1'" -173.798 20.000 1
TXP var_3 "O2'" "C2'" "C3'" "O3'" -30.000 20.000 3
TXP var_4 "C2'" "C3'" "O3'" "HO3'" 25.723 20.000 1
TXP var_5 "O2'" "C2'" "C1'" "O4'" 150.000 20.000 3
TXP var_6 "C2'" "C1'" N9A C8A -86.061 20.000 1
TXP CONST_1 "C1'" N9A C4A C5A 180.000 0.000 0
TXP CONST_2 "C1'" N9A C8A N7A 180.000 0.000 0
TXP CONST_3 N9A C8A N7A C5A 0.000 0.000 0
TXP CONST_4 C8A N7A C5A C4A 0.000 0.000 0
TXP CONST_5 N7A C5A C6A N1A 180.000 0.000 0
TXP CONST_6 C5A C6A N6A H6A1 -61.524 0.000 0
TXP CONST_7 C5A C6A N1A C2A 0.000 0.000 0
TXP CONST_8 C6A N1A C2A N3A 0.000 0.000 0
TXP CONST_9 N1A C2A N3A C4A 0.000 0.000 0
TXP CONST_10 N7A C5A C4A N9A 0.000 0.000 0
TXP CONST_11 C5A C4A N3A C2A 0.000 0.000 0
TXP var_7 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
TXP var_8 "C1'" "O4'" "C4'" "C5'" 120.000 20.000 1
TXP var_9 "O4'" "C4'" "C3'" "C2'" 30.000 20.000 3
TXP var_10 "O4'" "C4'" "C5'" "O5'" 61.859 20.000 3
TXP var_11 "C4'" "C5'" "O5'" PA 179.965 20.000 1
TXP var_12 "C5'" "O5'" PA O3 174.578 20.000 1
TXP var_13 "O5'" PA O3 PN -174.208 20.000 1
TXP var_14 PA O3 PN "O5'A" 66.522 20.000 1
TXP var_15 O3 PN "O5'A" "C5'A" 54.168 20.000 1
TXP var_16 PN "O5'A" "C5'A" "C4'A" -179.987 20.000 1
TXP var_17 "O5'A" "C5'A" "C4'A" "O4'A" 62.443 20.000 3
TXP var_18 "C5'A" "C4'A" "C3'A" "C2'A" -90.000 20.000 3
TXP var_19 "C5'A" "C4'A" "O4'A" "C1'A" 120.000 20.000 1
TXP var_20 "C4'A" "O4'A" "C1'A" N1N -120.000 20.000 1
TXP var_21 "O4'A" "C1'A" "C2'A" "C3'A" 30.000 20.000 3
TXP var_22 "C1'A" "C2'A" "O2'A" "HO2'" -178.901 20.000 1
TXP var_23 "C1'A" "C2'A" "C3'A" "O3'A" 90.000 20.000 3
TXP var_24 "C2'A" "C3'A" "O3'A" HO3A 79.557 20.000 1
TXP var_25 "O4'A" "C1'A" N1N C2N 178.845 20.000 1
TXP var_26 "C1'A" N1N C6N C5N 180.000 20.000 1
TXP var_27 "C1'A" N1N C2N C3N 180.000 20.000 1
TXP var_28 N1N C2N C3N C4N -30.000 20.000 3
TXP var_29 C2N C3N C7N O7N 59.856 20.000 3
TXP CONST_12 C3N C7N N7N H7N1 180.000 0.000 0
TXP var_30 C2N C3N C4N C5N 0.000 20.000 1
TXP var_31 C3N C4N C5N C6N 0.000 20.000 1
TXP var_32 C4N C5N C6N N1N 30.000 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
TXP chir_01 "C4'A" "C5'A" "C3'A" "O4'A" positiv
TXP chir_02 "C3'A" "C4'A" "O3'A" "C2'A" negativ
TXP chir_03 "C2'A" "C3'A" "O2'A" "C1'A" negativ
TXP chir_04 "C1'A" "C2'A" N1N "O4'A" positiv
TXP chir_05 N1N "C1'A" C6N C2N positiv
TXP chir_06 C3N C4N C7N C2N positiv
TXP chir_07 "C4'" "C5'" "C3'" "O4'" positiv
TXP chir_08 "C3'" "C4'" "O3'" "C2'" negativ
TXP chir_09 "C1'" "O4'" "C2'" N9A positiv
TXP chir_10 "C2'" "C3'" "C1'" "O2'" 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
TXP plan-1 C5N 0.020
TXP plan-1 C6N 0.020
TXP plan-1 C4N 0.020
TXP plan-1 H5N 0.020
TXP plan-1 H4N 0.020
TXP plan-2 C4N 0.020
TXP plan-2 C5N 0.020
TXP plan-2 C3N 0.020
TXP plan-2 H4N 0.020
TXP plan-2 H5N 0.020
TXP plan-3 C7N 0.020
TXP plan-3 C3N 0.020
TXP plan-3 O7N 0.020
TXP plan-3 N7N 0.020
TXP plan-3 H7N2 0.020
TXP plan-3 H7N1 0.020
TXP plan-4 N7N 0.020
TXP plan-4 C7N 0.020
TXP plan-4 H7N1 0.020
TXP plan-4 H7N2 0.020
TXP plan-5 N9A 0.020
TXP plan-5 "C1'" 0.020
TXP plan-5 C4A 0.020
TXP plan-5 C8A 0.020
TXP plan-5 N7A 0.020
TXP plan-5 N3A 0.020
TXP plan-5 C5A 0.020
TXP plan-5 C2A 0.020
TXP plan-5 N1A 0.020
TXP plan-5 C6A 0.020
TXP plan-5 H2A 0.020
TXP plan-5 N6A 0.020
TXP plan-5 H8A 0.020
TXP plan-5 H6A2 0.020
TXP plan-5 H6A1 0.020
TXP plan-6 N6A 0.020
TXP plan-6 C6A 0.020
TXP plan-6 H6A1 0.020
TXP plan-6 H6A2 0.020
# ------------------------------------------------------
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