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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
AX6 AX6 '6-[(4-methoxybenzyl)sulfanyl]pyrimid' non-polymer 32 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AX6
#
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
AX6 NAB N NH2 0.000 0.000 0.000 0.000
AX6 HNAB H H 0.000 0.210 -0.993 0.036
AX6 HNAD H H 0.000 0.769 0.663 -0.033
AX6 C6 C CR6 0.000 -1.314 0.443 -0.005
AX6 C5 C CR16 0.000 -2.365 -0.467 0.041
AX6 H5 H H 0.000 -2.176 -1.532 0.082
AX6 N1 N NRD6 0.000 -1.586 1.746 -0.053
AX6 C2 C CR6 0.000 -2.838 2.178 -0.058
AX6 NAC N NH2 0.000 -3.079 3.540 -0.108
AX6 HNAA H H 0.000 -4.031 3.895 -0.112
AX6 HNAC H H 0.000 -2.308 4.200 -0.142
AX6 N3 N NRD6 0.000 -3.863 1.342 -0.015
AX6 C4 C CR6 0.000 -3.668 0.025 0.034
AX6 SAM S S2 0.000 -5.040 -1.079 0.084
AX6 CAI C CH2 0.000 -6.403 0.111 0.054
AX6 HAI H H 0.000 -6.344 0.707 -0.859
AX6 HAIA H H 0.000 -6.330 0.768 0.922
AX6 CAO C CR6 0.000 -7.716 -0.628 0.089
AX6 CAE C CR16 0.000 -8.307 -0.925 1.304
AX6 HAE H H 0.000 -7.827 -0.627 2.227
AX6 CAG C CR16 0.000 -9.511 -1.602 1.339
AX6 HAG H H 0.000 -9.975 -1.835 2.290
AX6 CAD C CR16 0.000 -8.324 -1.013 -1.091
AX6 HAD H H 0.000 -7.857 -0.783 -2.041
AX6 CAF C CR16 0.000 -9.528 -1.690 -1.061
AX6 HAF H H 0.000 -10.004 -1.991 -1.986
AX6 CAP C CR6 0.000 -10.127 -1.984 0.155
AX6 OAL O O2 0.000 -11.310 -2.650 0.189
AX6 CAA C CH3 0.000 -11.886 -3.012 -1.068
AX6 HAAB H H 0.000 -11.219 -3.645 -1.594
AX6 HAAA H H 0.000 -12.801 -3.522 -0.905
AX6 HAA H H 0.000 -12.067 -2.138 -1.639
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
AX6 NAB n/a C6 START
AX6 HNAB NAB . .
AX6 HNAD NAB . .
AX6 C6 NAB N1 .
AX6 C5 C6 H5 .
AX6 H5 C5 . .
AX6 N1 C6 C2 .
AX6 C2 N1 N3 .
AX6 NAC C2 HNAC .
AX6 HNAA NAC . .
AX6 HNAC NAC . .
AX6 N3 C2 C4 .
AX6 C4 N3 SAM .
AX6 SAM C4 CAI .
AX6 CAI SAM CAO .
AX6 HAI CAI . .
AX6 HAIA CAI . .
AX6 CAO CAI CAD .
AX6 CAE CAO CAG .
AX6 HAE CAE . .
AX6 CAG CAE HAG .
AX6 HAG CAG . .
AX6 CAD CAO CAF .
AX6 HAD CAD . .
AX6 CAF CAD CAP .
AX6 HAF CAF . .
AX6 CAP CAF OAL .
AX6 OAL CAP CAA .
AX6 CAA OAL HAA .
AX6 HAAB CAA . .
AX6 HAAA CAA . .
AX6 HAA CAA . END
AX6 C4 C5 . ADD
AX6 CAP CAG . 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
AX6 C4 C5 double 1.390 0.020
AX6 C4 N3 single 1.350 0.020
AX6 SAM C4 single 1.695 0.020
AX6 C5 C6 single 1.390 0.020
AX6 N1 C6 double 1.350 0.020
AX6 C6 NAB single 1.355 0.020
AX6 C2 N1 single 1.350 0.020
AX6 N3 C2 double 1.350 0.020
AX6 CAA OAL single 1.426 0.020
AX6 OAL CAP single 1.370 0.020
AX6 CAP CAG double 1.390 0.020
AX6 CAP CAF single 1.390 0.020
AX6 CAG CAE single 1.390 0.020
AX6 CAE CAO double 1.390 0.020
AX6 CAF CAD double 1.390 0.020
AX6 CAD CAO single 1.390 0.020
AX6 CAO CAI single 1.511 0.020
AX6 CAI SAM single 1.762 0.020
AX6 NAC C2 single 1.355 0.020
AX6 H5 C5 single 1.083 0.020
AX6 HAA CAA single 1.059 0.020
AX6 HAAA CAA single 1.059 0.020
AX6 HAAB CAA single 1.059 0.020
AX6 HAG CAG single 1.083 0.020
AX6 HAE CAE single 1.083 0.020
AX6 HAF CAF single 1.083 0.020
AX6 HAD CAD single 1.083 0.020
AX6 HAI CAI single 1.092 0.020
AX6 HAIA CAI single 1.092 0.020
AX6 HNAC NAC single 1.010 0.020
AX6 HNAA NAC single 1.010 0.020
AX6 HNAB NAB single 1.010 0.020
AX6 HNAD NAB 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
AX6 HNAB NAB HNAD 120.000 3.000
AX6 HNAB NAB C6 120.000 3.000
AX6 HNAD NAB C6 120.000 3.000
AX6 NAB C6 C5 120.000 3.000
AX6 NAB C6 N1 120.000 3.000
AX6 C5 C6 N1 120.000 3.000
AX6 C6 C5 H5 120.000 3.000
AX6 C6 C5 C4 120.000 3.000
AX6 H5 C5 C4 120.000 3.000
AX6 C6 N1 C2 120.000 3.000
AX6 N1 C2 NAC 120.000 3.000
AX6 N1 C2 N3 120.000 3.000
AX6 NAC C2 N3 120.000 3.000
AX6 C2 NAC HNAA 120.000 3.000
AX6 C2 NAC HNAC 120.000 3.000
AX6 HNAA NAC HNAC 120.000 3.000
AX6 C2 N3 C4 120.000 3.000
AX6 N3 C4 SAM 120.000 3.000
AX6 N3 C4 C5 120.000 3.000
AX6 SAM C4 C5 120.000 3.000
AX6 C4 SAM CAI 100.008 3.000
AX6 SAM CAI HAI 109.500 3.000
AX6 SAM CAI HAIA 109.500 3.000
AX6 SAM CAI CAO 109.500 3.000
AX6 HAI CAI HAIA 107.900 3.000
AX6 HAI CAI CAO 109.470 3.000
AX6 HAIA CAI CAO 109.470 3.000
AX6 CAI CAO CAE 120.000 3.000
AX6 CAI CAO CAD 120.000 3.000
AX6 CAE CAO CAD 120.000 3.000
AX6 CAO CAE HAE 120.000 3.000
AX6 CAO CAE CAG 120.000 3.000
AX6 HAE CAE CAG 120.000 3.000
AX6 CAE CAG HAG 120.000 3.000
AX6 CAE CAG CAP 120.000 3.000
AX6 HAG CAG CAP 120.000 3.000
AX6 CAO CAD HAD 120.000 3.000
AX6 CAO CAD CAF 120.000 3.000
AX6 HAD CAD CAF 120.000 3.000
AX6 CAD CAF HAF 120.000 3.000
AX6 CAD CAF CAP 120.000 3.000
AX6 HAF CAF CAP 120.000 3.000
AX6 CAF CAP OAL 120.000 3.000
AX6 CAF CAP CAG 120.000 3.000
AX6 OAL CAP CAG 120.000 3.000
AX6 CAP OAL CAA 120.000 3.000
AX6 OAL CAA HAAB 109.470 3.000
AX6 OAL CAA HAAA 109.470 3.000
AX6 OAL CAA HAA 109.470 3.000
AX6 HAAB CAA HAAA 109.470 3.000
AX6 HAAB CAA HAA 109.470 3.000
AX6 HAAA CAA HAA 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
AX6 CONST_1 HNAD NAB C6 N1 0.050 0.000 0
AX6 CONST_2 NAB C6 C5 C4 180.000 0.000 0
AX6 CONST_3 NAB C6 N1 C2 180.000 0.000 0
AX6 CONST_4 C6 N1 C2 N3 0.000 0.000 0
AX6 CONST_5 N1 C2 NAC HNAC 0.041 0.000 0
AX6 CONST_6 N1 C2 N3 C4 0.000 0.000 0
AX6 CONST_7 C2 N3 C4 SAM 180.000 0.000 0
AX6 CONST_8 N3 C4 C5 C6 0.000 0.000 0
AX6 var_1 N3 C4 SAM CAI -0.276 20.000 1
AX6 var_2 C4 SAM CAI CAO 179.955 20.000 1
AX6 var_3 SAM CAI CAO CAD -89.750 20.000 2
AX6 CONST_9 CAI CAO CAE CAG 180.000 0.000 0
AX6 CONST_10 CAO CAE CAG CAP 0.000 0.000 0
AX6 CONST_11 CAI CAO CAD CAF 180.000 0.000 0
AX6 CONST_12 CAO CAD CAF CAP 0.000 0.000 0
AX6 CONST_13 CAD CAF CAP OAL 180.000 0.000 0
AX6 CONST_14 CAF CAP CAG CAE 0.000 0.000 0
AX6 var_4 CAF CAP OAL CAA -0.291 20.000 1
AX6 var_5 CAP OAL CAA HAA -59.968 20.000 1
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
AX6 plan-1 C4 0.020
AX6 plan-1 C5 0.020
AX6 plan-1 N3 0.020
AX6 plan-1 SAM 0.020
AX6 plan-1 C6 0.020
AX6 plan-1 N1 0.020
AX6 plan-1 C2 0.020
AX6 plan-1 H5 0.020
AX6 plan-1 NAB 0.020
AX6 plan-1 NAC 0.020
AX6 plan-1 HNAB 0.020
AX6 plan-1 HNAD 0.020
AX6 plan-1 HNAA 0.020
AX6 plan-1 HNAC 0.020
AX6 plan-2 CAP 0.020
AX6 plan-2 OAL 0.020
AX6 plan-2 CAG 0.020
AX6 plan-2 CAF 0.020
AX6 plan-2 CAE 0.020
AX6 plan-2 CAD 0.020
AX6 plan-2 CAO 0.020
AX6 plan-2 HAG 0.020
AX6 plan-2 HAE 0.020
AX6 plan-2 HAF 0.020
AX6 plan-2 HAD 0.020
AX6 plan-2 CAI 0.020
AX6 plan-3 NAC 0.020
AX6 plan-3 C2 0.020
AX6 plan-3 HNAC 0.020
AX6 plan-3 HNAA 0.020
AX6 plan-4 NAB 0.020
AX6 plan-4 C6 0.020
AX6 plan-4 HNAB 0.020
AX6 plan-4 HNAD 0.020
# ------------------------------------------------------
|
