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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
ARZ ARZ '(3S,5S,7S)-N-(5-sulfamoyl-1,3,4-thia' non-polymer 40 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ARZ
#
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
ARZ OAD O OS 0.000 0.000 0.000 0.000
ARZ SAV S ST 0.000 -0.594 1.180 0.523
ARZ OAC O OS 0.000 -0.302 2.481 0.031
ARZ NAA N NH2 0.000 -0.243 1.203 2.141
ARZ HNAB H H 0.000 -0.026 0.342 2.641
ARZ HNAA H H 0.000 -0.237 2.078 2.662
ARZ CAQ C CR5 0.000 -2.337 0.971 0.370
ARZ NAL N NRD5 0.000 -3.219 1.918 0.317
ARZ SAN S S2 0.000 -3.194 -0.567 0.262
ARZ CAP C CR5 0.000 -4.675 0.288 0.156
ARZ NAK N NRD5 0.000 -4.424 1.562 0.206
ARZ NAM N NH1 0.000 -5.936 -0.286 0.035
ARZ HNAM H H 0.000 -6.032 -1.291 0.005
ARZ CAO C C 0.000 -7.029 0.498 -0.040
ARZ OAB O O 0.000 -6.913 1.706 -0.002
ARZ CAU C CT 0.000 -8.395 -0.124 -0.170
ARZ CAH C CH2 0.000 -9.454 0.979 -0.235
ARZ HAH H H 0.000 -9.260 1.619 -1.098
ARZ HAHA H H 0.000 -9.412 1.577 0.678
ARZ CAR C CH1 0.000 -10.841 0.347 -0.368
ARZ HAR H H 0.000 -11.601 1.139 -0.415
ARZ CAJ C CH2 0.000 -8.453 -0.963 -1.449
ARZ HAJ H H 0.000 -7.697 -1.749 -1.403
ARZ HAJA H H 0.000 -8.259 -0.323 -2.313
ARZ CAT C CH1 0.000 -9.841 -1.594 -1.582
ARZ HAT H H 0.000 -9.884 -2.197 -2.500
ARZ CAG C CH2 0.000 -10.111 -2.490 -0.371
ARZ HAGA H H 0.000 -9.355 -3.277 -0.326
ARZ HAG H H 0.000 -11.100 -2.942 -0.466
ARZ CAF C CH2 0.000 -10.899 -0.491 -1.646
ARZ HAFA H H 0.000 -11.889 -0.943 -1.742
ARZ HAF H H 0.000 -10.706 0.147 -2.510
ARZ CAI C CH2 0.000 -8.666 -1.020 1.040
ARZ HAI H H 0.000 -8.624 -0.421 1.952
ARZ HAIA H H 0.000 -7.909 -1.806 1.087
ARZ CAS C CH1 0.000 -10.053 -1.652 0.907
ARZ HAS H H 0.000 -10.247 -2.296 1.776
ARZ CAE C CH2 0.000 -11.112 -0.548 0.843
ARZ HAEA H H 0.000 -11.070 0.050 1.755
ARZ HAE H H 0.000 -12.102 -0.999 0.749
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
ARZ OAD n/a SAV START
ARZ SAV OAD CAQ .
ARZ OAC SAV . .
ARZ NAA SAV HNAA .
ARZ HNAB NAA . .
ARZ HNAA NAA . .
ARZ CAQ SAV SAN .
ARZ NAL CAQ . .
ARZ SAN CAQ CAP .
ARZ CAP SAN NAM .
ARZ NAK CAP . .
ARZ NAM CAP CAO .
ARZ HNAM NAM . .
ARZ CAO NAM CAU .
ARZ OAB CAO . .
ARZ CAU CAO CAI .
ARZ CAH CAU CAR .
ARZ HAH CAH . .
ARZ HAHA CAH . .
ARZ CAR CAH HAR .
ARZ HAR CAR . .
ARZ CAJ CAU CAT .
ARZ HAJ CAJ . .
ARZ HAJA CAJ . .
ARZ CAT CAJ CAF .
ARZ HAT CAT . .
ARZ CAG CAT HAG .
ARZ HAGA CAG . .
ARZ HAG CAG . .
ARZ CAF CAT HAF .
ARZ HAFA CAF . .
ARZ HAF CAF . .
ARZ CAI CAU CAS .
ARZ HAI CAI . .
ARZ HAIA CAI . .
ARZ CAS CAI CAE .
ARZ HAS CAS . .
ARZ CAE CAS HAE .
ARZ HAEA CAE . .
ARZ HAE CAE . END
ARZ CAE CAR . ADD
ARZ CAF CAR . ADD
ARZ CAG CAS . ADD
ARZ NAK NAL . 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
ARZ NAA SAV single 1.600 0.020
ARZ HNAA NAA single 1.010 0.020
ARZ HNAB NAA single 1.010 0.020
ARZ OAB CAO double 1.220 0.020
ARZ OAC SAV double 1.436 0.020
ARZ SAV OAD double 1.436 0.020
ARZ CAE CAR single 1.524 0.020
ARZ CAE CAS single 1.524 0.020
ARZ HAE CAE single 1.092 0.020
ARZ HAEA CAE single 1.092 0.020
ARZ CAF CAR single 1.524 0.020
ARZ CAF CAT single 1.524 0.020
ARZ HAF CAF single 1.092 0.020
ARZ HAFA CAF single 1.092 0.020
ARZ CAG CAT single 1.524 0.020
ARZ CAG CAS single 1.524 0.020
ARZ HAG CAG single 1.092 0.020
ARZ HAGA CAG single 1.092 0.020
ARZ CAR CAH single 1.524 0.020
ARZ CAH CAU single 1.524 0.020
ARZ HAH CAH single 1.092 0.020
ARZ HAHA CAH single 1.092 0.020
ARZ CAS CAI single 1.524 0.020
ARZ CAI CAU single 1.524 0.020
ARZ HAI CAI single 1.092 0.020
ARZ HAIA CAI single 1.092 0.020
ARZ CAT CAJ single 1.524 0.020
ARZ CAJ CAU single 1.524 0.020
ARZ HAJ CAJ single 1.092 0.020
ARZ HAJA CAJ single 1.092 0.020
ARZ NAK CAP double 1.350 0.020
ARZ NAK NAL single 1.404 0.020
ARZ NAL CAQ double 1.350 0.020
ARZ CAO NAM single 1.330 0.020
ARZ NAM CAP single 1.350 0.020
ARZ HNAM NAM single 1.010 0.020
ARZ CAP SAN single 1.745 0.020
ARZ SAN CAQ single 1.745 0.020
ARZ CAU CAO single 1.507 0.020
ARZ CAQ SAV single 1.645 0.020
ARZ HAR CAR single 1.099 0.020
ARZ HAS CAS single 1.099 0.020
ARZ HAT CAT single 1.099 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
ARZ OAD SAV OAC 109.500 3.000
ARZ OAD SAV NAA 109.500 3.000
ARZ OAD SAV CAQ 109.500 3.000
ARZ OAC SAV NAA 109.500 3.000
ARZ OAC SAV CAQ 109.500 3.000
ARZ NAA SAV CAQ 109.500 3.000
ARZ SAV NAA HNAB 120.000 3.000
ARZ SAV NAA HNAA 120.000 3.000
ARZ HNAB NAA HNAA 120.000 3.000
ARZ SAV CAQ NAL 108.000 3.000
ARZ SAV CAQ SAN 108.000 3.000
ARZ NAL CAQ SAN 108.000 3.000
ARZ CAQ NAL NAK 108.000 3.000
ARZ CAQ SAN CAP 89.326 3.000
ARZ SAN CAP NAK 108.000 3.000
ARZ SAN CAP NAM 108.000 3.000
ARZ NAK CAP NAM 108.000 3.000
ARZ CAP NAK NAL 108.000 3.000
ARZ CAP NAM HNAM 120.000 3.000
ARZ CAP NAM CAO 120.000 3.000
ARZ HNAM NAM CAO 120.000 3.000
ARZ NAM CAO OAB 123.000 3.000
ARZ NAM CAO CAU 116.500 3.000
ARZ OAB CAO CAU 120.500 3.000
ARZ CAO CAU CAH 109.470 3.000
ARZ CAO CAU CAJ 109.470 3.000
ARZ CAO CAU CAI 109.470 3.000
ARZ CAH CAU CAJ 111.000 3.000
ARZ CAH CAU CAI 111.000 3.000
ARZ CAJ CAU CAI 111.000 3.000
ARZ CAU CAH HAH 109.470 3.000
ARZ CAU CAH HAHA 109.470 3.000
ARZ CAU CAH CAR 111.000 3.000
ARZ HAH CAH HAHA 107.900 3.000
ARZ HAH CAH CAR 109.470 3.000
ARZ HAHA CAH CAR 109.470 3.000
ARZ CAH CAR HAR 108.340 3.000
ARZ CAH CAR CAE 109.470 3.000
ARZ CAH CAR CAF 109.470 3.000
ARZ CAE CAR CAF 109.470 3.000
ARZ HAR CAR CAE 108.340 3.000
ARZ HAR CAR CAF 108.340 3.000
ARZ CAU CAJ HAJ 109.470 3.000
ARZ CAU CAJ HAJA 109.470 3.000
ARZ CAU CAJ CAT 111.000 3.000
ARZ HAJ CAJ HAJA 107.900 3.000
ARZ HAJ CAJ CAT 109.470 3.000
ARZ HAJA CAJ CAT 109.470 3.000
ARZ CAJ CAT HAT 108.340 3.000
ARZ CAJ CAT CAG 109.470 3.000
ARZ CAJ CAT CAF 109.470 3.000
ARZ HAT CAT CAG 108.340 3.000
ARZ HAT CAT CAF 108.340 3.000
ARZ CAG CAT CAF 109.470 3.000
ARZ CAT CAG HAGA 109.470 3.000
ARZ CAT CAG HAG 109.470 3.000
ARZ CAT CAG CAS 111.000 3.000
ARZ HAGA CAG HAG 107.900 3.000
ARZ HAGA CAG CAS 109.470 3.000
ARZ HAG CAG CAS 109.470 3.000
ARZ CAT CAF HAFA 109.470 3.000
ARZ CAT CAF HAF 109.470 3.000
ARZ CAT CAF CAR 111.000 3.000
ARZ HAFA CAF HAF 107.900 3.000
ARZ HAFA CAF CAR 109.470 3.000
ARZ HAF CAF CAR 109.470 3.000
ARZ CAU CAI HAI 109.470 3.000
ARZ CAU CAI HAIA 109.470 3.000
ARZ CAU CAI CAS 111.000 3.000
ARZ HAI CAI HAIA 107.900 3.000
ARZ HAI CAI CAS 109.470 3.000
ARZ HAIA CAI CAS 109.470 3.000
ARZ CAI CAS HAS 108.340 3.000
ARZ CAI CAS CAE 109.470 3.000
ARZ CAI CAS CAG 109.470 3.000
ARZ HAS CAS CAE 108.340 3.000
ARZ HAS CAS CAG 108.340 3.000
ARZ CAE CAS CAG 109.470 3.000
ARZ CAS CAE HAEA 109.470 3.000
ARZ CAS CAE HAE 109.470 3.000
ARZ CAS CAE CAR 111.000 3.000
ARZ HAEA CAE HAE 107.900 3.000
ARZ HAEA CAE CAR 109.470 3.000
ARZ HAE CAE CAR 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
ARZ var_1 OAD SAV NAA HNAA 156.423 20.000 1
ARZ var_2 OAD SAV CAQ SAN 23.576 20.000 1
ARZ CONST_1 SAV CAQ NAL NAK 180.000 0.000 0
ARZ CONST_2 SAV CAQ SAN CAP 180.000 0.000 0
ARZ CONST_3 CAQ SAN CAP NAM 180.000 0.000 0
ARZ CONST_4 SAN CAP NAK NAL 0.000 0.000 0
ARZ CONST_5 CAP NAK NAL CAQ 0.000 0.000 0
ARZ var_3 SAN CAP NAM CAO -179.975 20.000 1
ARZ CONST_6 CAP NAM CAO CAU 180.000 0.000 0
ARZ var_4 NAM CAO CAU CAI 59.953 20.000 1
ARZ var_5 CAO CAU CAH CAR 179.953 20.000 1
ARZ var_6 CAU CAH CAR CAE 60.079 20.000 3
ARZ var_7 CAO CAU CAJ CAT -179.985 20.000 1
ARZ var_8 CAU CAJ CAT CAF 59.972 20.000 3
ARZ var_9 CAJ CAT CAG CAS 60.000 20.000 3
ARZ var_10 CAT CAG CAS CAI -60.000 20.000 3
ARZ var_11 CAJ CAT CAF CAR -60.000 20.000 3
ARZ var_12 CAT CAF CAR CAH 60.000 20.000 3
ARZ var_13 CAO CAU CAI CAS -179.946 20.000 1
ARZ var_14 CAU CAI CAS CAE -60.045 20.000 3
ARZ var_15 CAI CAS CAE CAR 60.000 20.000 3
ARZ var_16 CAS CAE CAR CAH -60.000 20.000 3
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
ARZ chir_01 CAR CAE CAF CAH positiv
ARZ chir_02 CAS CAE CAG CAI negativ
ARZ chir_03 CAT CAF CAG CAJ positiv
ARZ chir_04 CAU CAH CAI CAJ negativ
ARZ chir_05 SAV NAA OAC OAD 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
ARZ plan-1 NAA 0.020
ARZ plan-1 SAV 0.020
ARZ plan-1 HNAA 0.020
ARZ plan-1 HNAB 0.020
ARZ plan-2 NAK 0.020
ARZ plan-2 NAL 0.020
ARZ plan-2 CAP 0.020
ARZ plan-2 SAN 0.020
ARZ plan-2 CAQ 0.020
ARZ plan-2 NAM 0.020
ARZ plan-2 SAV 0.020
ARZ plan-2 HNAM 0.020
ARZ plan-3 NAM 0.020
ARZ plan-3 CAO 0.020
ARZ plan-3 CAP 0.020
ARZ plan-3 HNAM 0.020
ARZ plan-4 CAO 0.020
ARZ plan-4 OAB 0.020
ARZ plan-4 NAM 0.020
ARZ plan-4 CAU 0.020
ARZ plan-4 HNAM 0.020
# ------------------------------------------------------
|
