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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
DPX DPX '"MONO-{4-[(4-AMINO-2-METHYL-PYRIMIDI' non-polymer 43 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DPX
#
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
DPX O20 O OP -0.500 0.000 0.000 0.000
DPX P19 P P 0.000 -0.531 -1.370 0.199
DPX O21 O OP -0.500 -0.725 -2.019 -1.121
DPX O22 O O2 0.000 0.515 -2.228 1.069
DPX P23 P P 0.000 1.894 -2.265 0.242
DPX O24 O OP -0.666 1.658 -2.913 -1.104
DPX O25 O OP -0.666 2.397 -0.853 0.039
DPX O26 O OP -0.666 2.925 -3.062 1.012
DPX O18 O O2 0.000 -1.940 -1.292 0.971
DPX C17 C CH2 0.000 -2.820 -0.523 0.151
DPX H171 H H 0.000 -2.936 -1.014 -0.818
DPX H172 H H 0.000 -2.401 0.474 0.004
DPX C16 C CH1 0.000 -4.185 -0.409 0.832
DPX H16 H H 0.000 -4.606 -1.414 0.978
DPX O27 O OH1 0.000 -4.033 0.230 2.101
DPX HOR H H 0.000 -3.662 1.114 1.973
DPX C5 C C 0.000 -5.113 0.402 -0.033
DPX S1 S SH1 0.000 -4.766 2.102 -0.342
DPX HS1 H H 0.000 -5.775 2.666 -1.013
DPX C4 C C 0.000 -6.190 -0.160 -0.560
DPX C15 C CH3 0.000 -6.642 -1.515 -0.082
DPX H153 H H 0.000 -7.639 -1.451 0.274
DPX H152 H H 0.000 -6.599 -2.207 -0.883
DPX H151 H H 0.000 -6.010 -1.844 0.702
DPX N3 N NH1 0.000 -6.909 0.506 -1.562
DPX HN3 H H 0.000 -6.546 1.360 -1.962
DPX C6 C CH2 0.000 -8.187 -0.037 -2.029
DPX H61 H H 0.000 -8.856 -0.175 -1.177
DPX H62 H H 0.000 -8.017 -0.998 -2.518
DPX C7 C CR6 0.000 -8.812 0.923 -3.009
DPX C12 C CR16 0.000 -8.677 0.731 -4.370
DPX H12 H H 0.000 -8.119 -0.115 -4.752
DPX N11 N NRD6 0.000 -9.239 1.595 -5.204
DPX C10 C CR6 0.000 -9.921 2.627 -4.752
DPX C14 C CH3 0.000 -10.543 3.583 -5.738
DPX H143 H H 0.000 -10.586 4.552 -5.313
DPX H142 H H 0.000 -9.959 3.610 -6.621
DPX H141 H H 0.000 -11.524 3.258 -5.974
DPX N9 N NRD6 0.000 -10.075 2.849 -3.463
DPX C8 C CR6 0.000 -9.545 2.024 -2.565
DPX N13 N NH2 0.000 -9.709 2.259 -1.210
DPX HND2 H H 0.000 -9.305 1.629 -0.524
DPX HND1 H H 0.000 -10.236 3.065 -0.887
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
DPX O20 n/a P19 START
DPX P19 O20 O18 .
DPX O21 P19 . .
DPX O22 P19 P23 .
DPX P23 O22 O26 .
DPX O24 P23 . .
DPX O25 P23 . .
DPX O26 P23 . .
DPX O18 P19 C17 .
DPX C17 O18 C16 .
DPX H171 C17 . .
DPX H172 C17 . .
DPX C16 C17 C5 .
DPX H16 C16 . .
DPX O27 C16 HOR .
DPX HOR O27 . .
DPX C5 C16 C4 .
DPX S1 C5 HS1 .
DPX HS1 S1 . .
DPX C4 C5 N3 .
DPX C15 C4 H151 .
DPX H153 C15 . .
DPX H152 C15 . .
DPX H151 C15 . .
DPX N3 C4 C6 .
DPX HN3 N3 . .
DPX C6 N3 C7 .
DPX H61 C6 . .
DPX H62 C6 . .
DPX C7 C6 C12 .
DPX C12 C7 N11 .
DPX H12 C12 . .
DPX N11 C12 C10 .
DPX C10 N11 N9 .
DPX C14 C10 H141 .
DPX H143 C14 . .
DPX H142 C14 . .
DPX H141 C14 . .
DPX N9 C10 C8 .
DPX C8 N9 N13 .
DPX N13 C8 HND1 .
DPX HND2 N13 . .
DPX HND1 N13 . END
DPX C7 C8 . 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
DPX C4 C5 double 1.330 0.020
DPX C15 C4 single 1.500 0.020
DPX N3 C4 single 1.330 0.020
DPX C5 C16 single 1.500 0.020
DPX S1 C5 single 1.690 0.020
DPX O21 P19 deloc 1.510 0.020
DPX P23 O22 single 1.610 0.020
DPX O22 P19 single 1.610 0.020
DPX O26 P23 deloc 1.510 0.020
DPX O25 P23 deloc 1.510 0.020
DPX O24 P23 deloc 1.510 0.020
DPX P19 O20 deloc 1.510 0.020
DPX O18 P19 single 1.610 0.020
DPX C17 O18 single 1.426 0.020
DPX C16 C17 single 1.524 0.020
DPX H171 C17 single 1.092 0.020
DPX H172 C17 single 1.092 0.020
DPX O27 C16 single 1.432 0.020
DPX H16 C16 single 1.099 0.020
DPX H151 C15 single 1.059 0.020
DPX H152 C15 single 1.059 0.020
DPX H153 C15 single 1.059 0.020
DPX C6 N3 single 1.450 0.020
DPX HN3 N3 single 1.010 0.020
DPX HOR O27 single 0.967 0.020
DPX HS1 S1 single 1.330 0.020
DPX C7 C6 single 1.511 0.020
DPX H61 C6 single 1.092 0.020
DPX H62 C6 single 1.092 0.020
DPX C7 C8 single 1.487 0.020
DPX C12 C7 double 1.390 0.020
DPX C8 N9 double 1.350 0.020
DPX N13 C8 single 1.355 0.020
DPX N9 C10 single 1.350 0.020
DPX C10 N11 double 1.350 0.020
DPX C14 C10 single 1.506 0.020
DPX N11 C12 single 1.337 0.020
DPX H12 C12 single 1.083 0.020
DPX HND1 N13 single 1.010 0.020
DPX HND2 N13 single 1.010 0.020
DPX H141 C14 single 1.059 0.020
DPX H142 C14 single 1.059 0.020
DPX H143 C14 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
DPX O20 P19 O21 119.900 3.000
DPX O20 P19 O22 108.200 3.000
DPX O20 P19 O18 108.200 3.000
DPX O21 P19 O22 108.200 3.000
DPX O21 P19 O18 108.200 3.000
DPX O22 P19 O18 102.600 3.000
DPX P19 O22 P23 120.500 3.000
DPX O22 P23 O24 108.200 3.000
DPX O22 P23 O25 108.200 3.000
DPX O22 P23 O26 108.200 3.000
DPX O24 P23 O25 119.900 3.000
DPX O24 P23 O26 119.900 3.000
DPX O25 P23 O26 119.900 3.000
DPX P19 O18 C17 120.500 3.000
DPX O18 C17 H171 109.470 3.000
DPX O18 C17 H172 109.470 3.000
DPX O18 C17 C16 109.470 3.000
DPX H171 C17 H172 107.900 3.000
DPX H171 C17 C16 109.470 3.000
DPX H172 C17 C16 109.470 3.000
DPX C17 C16 H16 108.340 3.000
DPX C17 C16 O27 109.470 3.000
DPX C17 C16 C5 109.470 3.000
DPX H16 C16 O27 109.470 3.000
DPX H16 C16 C5 108.810 3.000
DPX O27 C16 C5 109.470 3.000
DPX C16 O27 HOR 109.470 3.000
DPX C16 C5 S1 120.000 3.000
DPX C16 C5 C4 120.000 3.000
DPX S1 C5 C4 120.000 3.000
DPX C5 S1 HS1 109.500 3.000
DPX C5 C4 C15 120.000 3.000
DPX C5 C4 N3 120.000 3.000
DPX C15 C4 N3 116.500 3.000
DPX C4 C15 H153 109.470 3.000
DPX C4 C15 H152 109.470 3.000
DPX C4 C15 H151 109.470 3.000
DPX H153 C15 H152 109.470 3.000
DPX H153 C15 H151 109.470 3.000
DPX H152 C15 H151 109.470 3.000
DPX C4 N3 HN3 120.000 3.000
DPX C4 N3 C6 121.500 3.000
DPX HN3 N3 C6 118.500 3.000
DPX N3 C6 H61 109.470 3.000
DPX N3 C6 H62 109.470 3.000
DPX N3 C6 C7 109.500 3.000
DPX H61 C6 H62 107.900 3.000
DPX H61 C6 C7 109.470 3.000
DPX H62 C6 C7 109.470 3.000
DPX C6 C7 C12 120.000 3.000
DPX C6 C7 C8 120.000 3.000
DPX C12 C7 C8 120.000 3.000
DPX C7 C12 H12 120.000 3.000
DPX C7 C12 N11 120.000 3.000
DPX H12 C12 N11 120.000 3.000
DPX C12 N11 C10 120.000 3.000
DPX N11 C10 C14 120.000 3.000
DPX N11 C10 N9 120.000 3.000
DPX C14 C10 N9 120.000 3.000
DPX C10 C14 H143 109.470 3.000
DPX C10 C14 H142 109.470 3.000
DPX C10 C14 H141 109.470 3.000
DPX H143 C14 H142 109.470 3.000
DPX H143 C14 H141 109.470 3.000
DPX H142 C14 H141 109.470 3.000
DPX C10 N9 C8 120.000 3.000
DPX N9 C8 N13 120.000 3.000
DPX N9 C8 C7 120.000 3.000
DPX N13 C8 C7 120.000 3.000
DPX C8 N13 HND2 120.000 3.000
DPX C8 N13 HND1 120.000 3.000
DPX HND2 N13 HND1 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
DPX var_1 O20 P19 O22 P23 -59.973 20.000 1
DPX var_2 P19 O22 P23 O26 179.992 20.000 1
DPX var_3 O20 P19 O18 C17 60.043 20.000 1
DPX var_4 P19 O18 C17 C16 -179.951 20.000 1
DPX var_5 O18 C17 C16 C5 179.975 20.000 3
DPX var_6 C17 C16 O27 HOR 60.018 20.000 1
DPX var_7 C17 C16 C5 C4 115.350 20.000 3
DPX var_8 C16 C5 S1 HS1 -173.710 20.000 1
DPX CONST_1 C16 C5 C4 N3 -167.686 0.000 0
DPX var_9 C5 C4 C15 H151 2.467 20.000 1
DPX CONST_2 C5 C4 N3 C6 180.000 0.000 0
DPX var_10 C4 N3 C6 C7 174.903 20.000 3
DPX var_11 N3 C6 C7 C12 97.810 20.000 2
DPX CONST_3 C6 C7 C8 N9 180.000 0.000 0
DPX CONST_4 C6 C7 C12 N11 180.000 0.000 0
DPX CONST_5 C7 C12 N11 C10 0.000 0.000 0
DPX CONST_6 C12 N11 C10 N9 0.000 0.000 0
DPX var_12 N11 C10 C14 H141 90.012 20.000 1
DPX CONST_7 N11 C10 N9 C8 0.000 0.000 0
DPX CONST_8 C10 N9 C8 N13 180.000 0.000 0
DPX CONST_9 N9 C8 N13 HND1 -0.014 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
DPX chir_01 C16 C5 C17 O27 negativ
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
DPX plan-1 C4 0.020
DPX plan-1 C5 0.020
DPX plan-1 C15 0.020
DPX plan-1 N3 0.020
DPX plan-1 C16 0.020
DPX plan-1 S1 0.020
DPX plan-1 HN3 0.020
DPX plan-2 N3 0.020
DPX plan-2 C4 0.020
DPX plan-2 C6 0.020
DPX plan-2 HN3 0.020
DPX plan-3 C7 0.020
DPX plan-3 C6 0.020
DPX plan-3 C8 0.020
DPX plan-3 C12 0.020
DPX plan-3 N9 0.020
DPX plan-3 C10 0.020
DPX plan-3 N11 0.020
DPX plan-3 N13 0.020
DPX plan-3 C14 0.020
DPX plan-3 H12 0.020
DPX plan-3 HND2 0.020
DPX plan-3 HND1 0.020
DPX plan-4 N13 0.020
DPX plan-4 C8 0.020
DPX plan-4 HND1 0.020
DPX plan-4 HND2 0.020
# ------------------------------------------------------
|
