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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
G5A G5A '5'-O-(glycylsulfamoyl)adenosine ' non-polymer 44 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_G5A
#
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
G5A O2S O OS 0.000 0.000 0.000 0.000
G5A S S ST 0.000 -1.039 -0.459 -0.855
G5A O1S O OS 0.000 -0.856 -1.491 -1.814
G5A N3S N NH1 0.000 -1.577 0.866 -1.690
G5A HN3S H H 0.000 -1.687 0.820 -2.693
G5A C C C 0.000 -1.868 2.005 -1.031
G5A O O O 0.000 -1.737 2.059 0.173
G5A CA C CH2 0.000 -2.352 3.213 -1.792
G5A HA H H 0.000 -3.278 2.965 -2.315
G5A HAA H H 0.000 -1.594 3.513 -2.518
G5A N N NH2 0.000 -2.599 4.316 -0.854
G5A HNA H H 0.000 -3.507 4.763 -0.819
G5A HN H H 0.000 -1.862 4.637 -0.237
G5A O5* O O2 0.000 -2.174 -0.912 0.053
G5A C5* C CH2 0.000 -3.232 -1.585 -0.632
G5A H5* H H 0.000 -2.837 -2.476 -1.125
G5A H5*A H H 0.000 -3.663 -0.917 -1.381
G5A C4* C CH1 0.000 -4.312 -1.992 0.372
G5A H4* H H 0.000 -3.863 -2.575 1.188
G5A C3* C CH1 0.000 -5.397 -2.827 -0.334
G5A H16 H H 0.000 -5.183 -2.906 -1.409
G5A O3* O OH1 0.000 -5.490 -4.126 0.254
G5A H17 H H 0.000 -6.213 -4.616 -0.161
G5A C2* C CH1 0.000 -6.703 -2.031 -0.098
G5A H2* H H 0.000 -6.940 -1.400 -0.966
G5A O2* O OH1 0.000 -7.788 -2.910 0.203
G5A HO2* H H 0.000 -7.999 -3.440 -0.577
G5A O4* O O2 0.000 -4.953 -0.820 0.903
G5A C1* C CH1 0.000 -6.336 -1.164 1.133
G5A H1* H H 0.000 -6.441 -1.744 2.061
G5A N9 N NR5 0.000 -7.167 0.042 1.180
G5A C4 C CR56 0.000 -8.420 0.144 1.729
G5A N3 N NRD6 0.000 -9.247 -0.697 2.344
G5A C2 C CR16 0.000 -10.422 -0.289 2.771
G5A H2 H H 0.000 -11.072 -0.999 3.267
G5A C8 C CR15 0.000 -6.835 1.270 0.688
G5A H8 H H 0.000 -5.903 1.509 0.192
G5A N7 N NRD5 0.000 -7.806 2.111 0.902
G5A C5 C CR56 0.000 -8.818 1.478 1.543
G5A C6 C CR6 0.000 -10.082 1.867 2.017
G5A N1 N NRD6 0.000 -10.840 0.955 2.619
G5A N6 N NH2 0.000 -10.528 3.168 1.862
G5A HN6A H H 0.000 -11.442 3.444 2.206
G5A HN6 H H 0.000 -9.945 3.861 1.403
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
G5A O2S n/a S START
G5A S O2S O5* .
G5A O1S S . .
G5A N3S S C .
G5A HN3S N3S . .
G5A C N3S CA .
G5A O C . .
G5A CA C N .
G5A HA CA . .
G5A HAA CA . .
G5A N CA HN .
G5A HNA N . .
G5A HN N . .
G5A O5* S C5* .
G5A C5* O5* C4* .
G5A H5* C5* . .
G5A H5*A C5* . .
G5A C4* C5* O4* .
G5A H4* C4* . .
G5A C3* C4* C2* .
G5A H16 C3* . .
G5A O3* C3* H17 .
G5A H17 O3* . .
G5A C2* C3* O2* .
G5A H2* C2* . .
G5A O2* C2* HO2* .
G5A HO2* O2* . .
G5A O4* C4* C1* .
G5A C1* O4* N9 .
G5A H1* C1* . .
G5A N9 C1* C8 .
G5A C4 N9 N3 .
G5A N3 C4 C2 .
G5A C2 N3 H2 .
G5A H2 C2 . .
G5A C8 N9 N7 .
G5A H8 C8 . .
G5A N7 C8 C5 .
G5A C5 N7 C6 .
G5A C6 C5 N6 .
G5A N1 C6 . .
G5A N6 C6 HN6 .
G5A HN6A N6 . .
G5A HN6 N6 . END
G5A N1 C2 . ADD
G5A C4 C5 . ADD
G5A C1* C2* . 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
G5A C N3S single 1.330 0.020
G5A N CA single 1.450 0.020
G5A HN N single 1.010 0.020
G5A HNA N single 1.010 0.020
G5A O C double 1.220 0.020
G5A O5* S single 1.535 0.020
G5A S O2S double 1.436 0.020
G5A N1 C2 single 1.337 0.020
G5A H2 C2 single 1.083 0.020
G5A C2 N3 double 1.337 0.020
G5A N3 C4 single 1.355 0.020
G5A C4 C5 double 1.490 0.020
G5A C6 C5 single 1.490 0.020
G5A N1 C6 double 1.350 0.020
G5A N6 C6 single 1.355 0.020
G5A HN6 N6 single 1.010 0.020
G5A HN6A N6 single 1.010 0.020
G5A C5 N7 single 1.350 0.020
G5A N7 C8 double 1.350 0.020
G5A C8 N9 single 1.337 0.020
G5A H8 C8 single 1.083 0.020
G5A C4 N9 single 1.337 0.020
G5A N9 C1* single 1.485 0.020
G5A CA C single 1.510 0.020
G5A HA CA single 1.092 0.020
G5A HAA CA single 1.092 0.020
G5A C1* C2* single 1.524 0.020
G5A H1* C1* single 1.099 0.020
G5A O1S S double 1.436 0.020
G5A O2* C2* single 1.432 0.020
G5A H2* C2* single 1.099 0.020
G5A HO2* O2* single 0.967 0.020
G5A C2* C3* single 1.524 0.020
G5A O3* C3* single 1.432 0.020
G5A N3S S single 1.600 0.020
G5A HN3S N3S single 1.010 0.020
G5A C3* C4* single 1.524 0.020
G5A O4* C4* single 1.426 0.020
G5A H4* C4* single 1.099 0.020
G5A C1* O4* single 1.426 0.020
G5A C4* C5* single 1.524 0.020
G5A H5* C5* single 1.092 0.020
G5A H5*A C5* single 1.092 0.020
G5A C5* O5* single 1.426 0.020
G5A H16 C3* single 1.099 0.020
G5A H17 O3* single 0.967 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
G5A O2S S O1S 109.500 3.000
G5A O2S S N3S 109.500 3.000
G5A O2S S O5* 109.500 3.000
G5A O1S S N3S 109.500 3.000
G5A O1S S O5* 109.500 3.000
G5A N3S S O5* 109.500 3.000
G5A S N3S HN3S 120.000 3.000
G5A S N3S C 120.000 3.000
G5A HN3S N3S C 120.000 3.000
G5A N3S C O 123.000 3.000
G5A N3S C CA 116.500 3.000
G5A O C CA 120.500 3.000
G5A C CA HA 109.470 3.000
G5A C CA HAA 109.470 3.000
G5A C CA N 111.600 3.000
G5A HA CA HAA 107.900 3.000
G5A HA CA N 109.470 3.000
G5A HAA CA N 109.470 3.000
G5A CA N HNA 120.000 3.000
G5A CA N HN 120.000 3.000
G5A HNA N HN 120.000 3.000
G5A S O5* C5* 120.000 3.000
G5A O5* C5* H5* 109.470 3.000
G5A O5* C5* H5*A 109.470 3.000
G5A O5* C5* C4* 109.470 3.000
G5A H5* C5* H5*A 107.900 3.000
G5A H5* C5* C4* 109.470 3.000
G5A H5*A C5* C4* 109.470 3.000
G5A C5* C4* H4* 108.340 3.000
G5A C5* C4* C3* 111.000 3.000
G5A C5* C4* O4* 109.470 3.000
G5A H4* C4* C3* 108.340 3.000
G5A H4* C4* O4* 109.470 3.000
G5A C3* C4* O4* 109.470 3.000
G5A C4* C3* H16 108.340 3.000
G5A C4* C3* O3* 109.470 3.000
G5A C4* C3* C2* 111.000 3.000
G5A H16 C3* O3* 109.470 3.000
G5A H16 C3* C2* 108.340 3.000
G5A O3* C3* C2* 109.470 3.000
G5A C3* O3* H17 109.470 3.000
G5A C3* C2* H2* 108.340 3.000
G5A C3* C2* O2* 109.470 3.000
G5A C3* C2* C1* 111.000 3.000
G5A H2* C2* O2* 109.470 3.000
G5A H2* C2* C1* 108.340 3.000
G5A O2* C2* C1* 109.470 3.000
G5A C2* O2* HO2* 109.470 3.000
G5A C4* O4* C1* 111.800 3.000
G5A O4* C1* H1* 109.470 3.000
G5A O4* C1* N9 109.470 3.000
G5A O4* C1* C2* 109.470 3.000
G5A H1* C1* N9 109.470 3.000
G5A H1* C1* C2* 108.340 3.000
G5A N9 C1* C2* 109.470 3.000
G5A C1* N9 C4 126.000 3.000
G5A C1* N9 C8 126.000 3.000
G5A C4 N9 C8 108.000 3.000
G5A N9 C4 N3 132.000 3.000
G5A N9 C4 C5 108.000 3.000
G5A N3 C4 C5 120.000 3.000
G5A C4 N3 C2 120.000 3.000
G5A N3 C2 H2 120.000 3.000
G5A N3 C2 N1 120.000 3.000
G5A H2 C2 N1 120.000 3.000
G5A N9 C8 H8 126.000 3.000
G5A N9 C8 N7 108.000 3.000
G5A H8 C8 N7 126.000 3.000
G5A C8 N7 C5 108.000 3.000
G5A N7 C5 C6 132.000 3.000
G5A N7 C5 C4 108.000 3.000
G5A C6 C5 C4 120.000 3.000
G5A C5 C6 N1 120.000 3.000
G5A C5 C6 N6 120.000 3.000
G5A N1 C6 N6 120.000 3.000
G5A C6 N1 C2 120.000 3.000
G5A C6 N6 HN6A 120.000 3.000
G5A C6 N6 HN6 120.000 3.000
G5A HN6A N6 HN6 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
G5A var_1 O2S S N3S C -48.537 20.000 1
G5A CONST_1 S N3S C CA 180.000 0.000 0
G5A var_2 N3S C CA N 180.000 20.000 3
G5A var_3 C CA N HN 55.951 20.000 1
G5A var_4 O2S S O5* C5* -171.452 20.000 1
G5A var_5 S O5* C5* C4* -179.955 20.000 1
G5A var_6 O5* C5* C4* O4* 67.161 20.000 3
G5A var_7 C5* C4* C3* C2* -120.000 20.000 3
G5A var_8 C4* C3* O3* H17 176.272 20.000 1
G5A var_9 C4* C3* C2* O2* -150.000 20.000 3
G5A var_10 C3* C2* O2* HO2* -67.333 20.000 1
G5A var_11 C5* C4* O4* C1* 150.000 20.000 1
G5A var_12 C4* O4* C1* N9 -150.000 20.000 1
G5A var_13 O4* C1* C2* C3* 30.000 20.000 3
G5A var_14 O4* C1* N9 C8 19.032 20.000 1
G5A CONST_2 C1* N9 C4 N3 0.000 0.000 0
G5A CONST_3 N9 C4 C5 N7 0.000 0.000 0
G5A CONST_4 N9 C4 N3 C2 180.000 0.000 0
G5A CONST_5 C4 N3 C2 N1 0.000 0.000 0
G5A CONST_6 C1* N9 C8 N7 180.000 0.000 0
G5A CONST_7 N9 C8 N7 C5 0.000 0.000 0
G5A CONST_8 C8 N7 C5 C6 180.000 0.000 0
G5A CONST_9 N7 C5 C6 N6 0.000 0.000 0
G5A CONST_10 C5 C6 N1 C2 0.000 0.000 0
G5A CONST_11 C6 N1 C2 N3 0.000 0.000 0
G5A CONST_12 C5 C6 N6 HN6 -0.029 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
G5A chir_01 S O1S O2S N3S negativ
G5A chir_02 C1* N9 C2* O4* negativ
G5A chir_03 C2* C1* O2* C3* positiv
G5A chir_04 C3* C2* O3* C4* positiv
G5A chir_05 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
G5A plan-1 C 0.020
G5A plan-1 O 0.020
G5A plan-1 CA 0.020
G5A plan-1 N3S 0.020
G5A plan-1 HN3S 0.020
G5A plan-2 N 0.020
G5A plan-2 CA 0.020
G5A plan-2 HN 0.020
G5A plan-2 HNA 0.020
G5A plan-3 N1 0.020
G5A plan-3 C2 0.020
G5A plan-3 C6 0.020
G5A plan-3 N3 0.020
G5A plan-3 H2 0.020
G5A plan-3 C4 0.020
G5A plan-3 C5 0.020
G5A plan-3 N9 0.020
G5A plan-3 N7 0.020
G5A plan-3 C8 0.020
G5A plan-3 N6 0.020
G5A plan-3 H8 0.020
G5A plan-3 C1* 0.020
G5A plan-3 HN6A 0.020
G5A plan-3 HN6 0.020
G5A plan-4 N6 0.020
G5A plan-4 C6 0.020
G5A plan-4 HN6 0.020
G5A plan-4 HN6A 0.020
G5A plan-5 N3S 0.020
G5A plan-5 C 0.020
G5A plan-5 S 0.020
G5A plan-5 HN3S 0.020
# ------------------------------------------------------
|
