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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
DX3 DX3 '6,7,7-trimethyl-7,8-dihydropteridine' non-polymer 29 15 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DX3
#
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
DX3 NAE N NH2 0.000 0.000 0.000 0.000
DX3 HNAE H H 0.000 -0.197 -0.996 -0.021
DX3 HNAB H H 0.000 0.963 0.312 -0.078
DX3 C6 C CR6 0.000 -1.028 0.918 0.132
DX3 N1 N NRD6 0.000 -0.774 2.224 0.160
DX3 C2 C CR6 0.000 -1.751 3.110 0.287
DX3 NAD N NH2 0.000 -1.434 4.457 0.313
DX3 HNAA H H 0.000 -2.163 5.157 0.409
DX3 HNAD H H 0.000 -0.468 4.762 0.237
DX3 N3 N NRD6 0.000 -3.024 2.750 0.389
DX3 C4 C CR66 0.000 -3.361 1.470 0.366
DX3 NAI N NR16 0.000 -4.680 1.050 0.456
DX3 HNAI H H 0.000 -5.395 1.612 0.959
DX3 CAO C CT 0.000 -5.023 -0.227 -0.192
DX3 CAB C CH3 0.000 -5.201 -0.007 -1.696
DX3 HABB H H 0.000 -5.449 -0.926 -2.161
DX3 HABA H H 0.000 -5.979 0.692 -1.862
DX3 HAB H H 0.000 -4.299 0.365 -2.109
DX3 CAC C CH3 0.000 -6.325 -0.769 0.404
DX3 HACB H H 0.000 -6.573 -1.688 -0.062
DX3 HACA H H 0.000 -6.200 -0.924 1.444
DX3 HAC H H 0.000 -7.106 -0.071 0.243
DX3 CAJ C CR6 0.000 -3.911 -1.214 0.044
DX3 CAA C CH3 0.000 -4.226 -2.688 0.061
DX3 HAAB H H 0.000 -3.550 -3.187 0.706
DX3 HAAA H H 0.000 -5.216 -2.834 0.408
DX3 HAA H H 0.000 -4.133 -3.081 -0.918
DX3 NAF N NRD6 0.000 -2.695 -0.830 0.231
DX3 C5 C CR66 0.000 -2.359 0.492 0.239
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
DX3 NAE n/a C6 START
DX3 HNAE NAE . .
DX3 HNAB NAE . .
DX3 C6 NAE N1 .
DX3 N1 C6 C2 .
DX3 C2 N1 N3 .
DX3 NAD C2 HNAD .
DX3 HNAA NAD . .
DX3 HNAD NAD . .
DX3 N3 C2 C4 .
DX3 C4 N3 NAI .
DX3 NAI C4 CAO .
DX3 HNAI NAI . .
DX3 CAO NAI CAJ .
DX3 CAB CAO HAB .
DX3 HABB CAB . .
DX3 HABA CAB . .
DX3 HAB CAB . .
DX3 CAC CAO HAC .
DX3 HACB CAC . .
DX3 HACA CAC . .
DX3 HAC CAC . .
DX3 CAJ CAO NAF .
DX3 CAA CAJ HAA .
DX3 HAAB CAA . .
DX3 HAAA CAA . .
DX3 HAA CAA . .
DX3 NAF CAJ C5 .
DX3 C5 NAF . END
DX3 C4 C5 . ADD
DX3 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
DX3 C4 C5 double 1.490 0.020
DX3 C4 N3 single 1.350 0.020
DX3 NAI C4 single 1.337 0.020
DX3 C5 C6 single 1.490 0.020
DX3 C5 NAF single 1.350 0.020
DX3 N1 C6 double 1.350 0.020
DX3 C6 NAE single 1.355 0.020
DX3 C2 N1 single 1.350 0.020
DX3 N3 C2 double 1.350 0.020
DX3 CAO NAI single 1.462 0.020
DX3 CAB CAO single 1.524 0.020
DX3 CAC CAO single 1.524 0.020
DX3 CAJ CAO single 1.500 0.020
DX3 CAA CAJ single 1.506 0.020
DX3 NAF CAJ double 1.350 0.020
DX3 NAD C2 single 1.355 0.020
DX3 HNAI NAI single 1.040 0.020
DX3 HAB CAB single 1.059 0.020
DX3 HABA CAB single 1.059 0.020
DX3 HABB CAB single 1.059 0.020
DX3 HAC CAC single 1.059 0.020
DX3 HACA CAC single 1.059 0.020
DX3 HACB CAC single 1.059 0.020
DX3 HAA CAA single 1.059 0.020
DX3 HAAA CAA single 1.059 0.020
DX3 HAAB CAA single 1.059 0.020
DX3 HNAD NAD single 1.010 0.020
DX3 HNAA NAD single 1.010 0.020
DX3 HNAE NAE single 1.010 0.020
DX3 HNAB NAE single 1.010 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
DX3 HNAE NAE HNAB 120.000 3.000
DX3 HNAE NAE C6 120.000 3.000
DX3 HNAB NAE C6 120.000 3.000
DX3 NAE C6 N1 120.000 3.000
DX3 NAE C6 C5 120.000 3.000
DX3 N1 C6 C5 120.000 3.000
DX3 C6 N1 C2 120.000 3.000
DX3 N1 C2 NAD 120.000 3.000
DX3 N1 C2 N3 120.000 3.000
DX3 NAD C2 N3 120.000 3.000
DX3 C2 NAD HNAA 120.000 3.000
DX3 C2 NAD HNAD 120.000 3.000
DX3 HNAA NAD HNAD 120.000 3.000
DX3 C2 N3 C4 120.000 3.000
DX3 N3 C4 NAI 120.000 3.000
DX3 N3 C4 C5 120.000 3.000
DX3 NAI C4 C5 120.000 3.000
DX3 C4 NAI HNAI 120.000 3.000
DX3 C4 NAI CAO 120.000 3.000
DX3 HNAI NAI CAO 120.000 3.000
DX3 NAI CAO CAB 109.500 3.000
DX3 NAI CAO CAC 109.500 3.000
DX3 NAI CAO CAJ 109.500 3.000
DX3 CAB CAO CAC 111.000 3.000
DX3 CAB CAO CAJ 109.500 3.000
DX3 CAC CAO CAJ 109.500 3.000
DX3 CAO CAB HABB 109.470 3.000
DX3 CAO CAB HABA 109.470 3.000
DX3 CAO CAB HAB 109.470 3.000
DX3 HABB CAB HABA 109.470 3.000
DX3 HABB CAB HAB 109.470 3.000
DX3 HABA CAB HAB 109.470 3.000
DX3 CAO CAC HACB 109.470 3.000
DX3 CAO CAC HACA 109.470 3.000
DX3 CAO CAC HAC 109.470 3.000
DX3 HACB CAC HACA 109.470 3.000
DX3 HACB CAC HAC 109.470 3.000
DX3 HACA CAC HAC 109.470 3.000
DX3 CAO CAJ CAA 120.000 3.000
DX3 CAO CAJ NAF 120.000 3.000
DX3 CAA CAJ NAF 120.000 3.000
DX3 CAJ CAA HAAB 109.470 3.000
DX3 CAJ CAA HAAA 109.470 3.000
DX3 CAJ CAA HAA 109.470 3.000
DX3 HAAB CAA HAAA 109.470 3.000
DX3 HAAB CAA HAA 109.470 3.000
DX3 HAAA CAA HAA 109.470 3.000
DX3 CAJ NAF C5 120.000 3.000
DX3 NAF C5 C4 120.000 3.000
DX3 NAF C5 C6 120.000 3.000
DX3 C4 C5 C6 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
DX3 CONST_1 HNAB NAE C6 N1 0.004 0.000 0
DX3 CONST_2 NAE C6 N1 C2 180.000 0.000 0
DX3 CONST_3 C6 N1 C2 N3 0.000 0.000 0
DX3 CONST_4 N1 C2 NAD HNAD -0.024 0.000 0
DX3 CONST_5 N1 C2 N3 C4 0.000 0.000 0
DX3 CONST_6 C2 N3 C4 NAI 180.000 0.000 0
DX3 CONST_7 N3 C4 C5 NAF 180.000 0.000 0
DX3 CONST_8 N3 C4 NAI CAO 150.000 0.000 0
DX3 CONST_9 C4 NAI CAO CAJ 30.000 0.000 0
DX3 var_1 NAI CAO CAB HAB 60.025 20.000 1
DX3 var_2 NAI CAO CAC HAC 60.012 20.000 1
DX3 CONST_10 NAI CAO CAJ NAF -30.000 0.000 0
DX3 var_3 CAO CAJ CAA HAA 89.958 20.000 1
DX3 CONST_11 CAO CAJ NAF C5 0.000 0.000 0
DX3 CONST_12 CAJ NAF C5 C4 30.000 0.000 0
DX3 CONST_13 NAF C5 C6 NAE 0.000 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
DX3 chir_01 CAO NAI CAB CAC 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
DX3 plan-1 C4 0.020
DX3 plan-1 C5 0.020
DX3 plan-1 N3 0.020
DX3 plan-1 NAI 0.020
DX3 plan-1 CAO 0.020
DX3 plan-1 CAJ 0.020
DX3 plan-1 NAF 0.020
DX3 plan-1 C6 0.020
DX3 plan-1 N1 0.020
DX3 plan-1 NAE 0.020
DX3 plan-1 C2 0.020
DX3 plan-1 HNAI 0.020
DX3 plan-1 CAA 0.020
DX3 plan-1 NAD 0.020
DX3 plan-1 HNAE 0.020
DX3 plan-1 HNAB 0.020
DX3 plan-1 HNAA 0.020
DX3 plan-1 HNAD 0.020
DX3 plan-2 NAD 0.020
DX3 plan-2 C2 0.020
DX3 plan-2 HNAD 0.020
DX3 plan-2 HNAA 0.020
DX3 plan-3 NAE 0.020
DX3 plan-3 C6 0.020
DX3 plan-3 HNAE 0.020
DX3 plan-3 HNAB 0.020
# ------------------------------------------------------
|
