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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
GSZ GSZ 'N-[(5R,6R,7R,8S)-6,7-DIHYDROXY-5-(HY' non-polymer 55 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSZ
#
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
GSZ OAM O O 0.000 0.000 0.000 0.000
GSZ CAL C C 0.000 0.176 0.211 1.197
GSZ CAN C CH1 0.000 1.553 0.139 1.857
GSZ HAN H H 0.000 1.565 0.833 2.708
GSZ CBA C CH3 0.000 2.651 0.554 0.881
GSZ HBA3 H H 0.000 3.586 0.547 1.378
GSZ HBA2 H H 0.000 2.678 -0.125 0.069
GSZ HBA1 H H 0.000 2.452 1.529 0.519
GSZ CAZ C CH3 0.000 1.811 -1.271 2.382
GSZ HAZ3 H H 0.000 1.077 -1.520 3.104
GSZ HAZ2 H H 0.000 1.765 -1.962 1.580
GSZ HAZ1 H H 0.000 2.772 -1.312 2.827
GSZ NAK N NH1 0.000 -0.832 0.533 2.099
GSZ HAK H H 0.000 -0.584 0.687 3.066
GSZ CAC C CH1 0.000 -2.215 0.655 1.715
GSZ HAC H H 0.000 -2.414 0.005 0.852
GSZ CAD C CR5 0.000 -2.991 0.173 2.886
GSZ NAE N NR5 1.000 -3.753 0.965 3.739
GSZ CAF C CH1 0.000 -3.995 2.383 3.538
GSZ HAF H H 0.000 -3.912 2.887 4.511
GSZ CAI C CH2 0.000 -5.417 2.590 3.011
GSZ HAI1 H H 0.000 -6.139 2.155 3.706
GSZ HAI2 H H 0.000 -5.524 2.116 2.033
GSZ OAJ O OH1 0.000 -5.652 3.980 2.892
GSZ HAJ H H 0.000 -5.204 4.442 3.612
GSZ CAA C CH1 0.000 -2.924 2.973 2.594
GSZ HAA H H 0.000 -3.275 3.952 2.240
GSZ OAH O OH1 0.000 -1.731 3.170 3.359
GSZ HAH H H 0.000 -1.745 2.591 4.133
GSZ CAB C CH1 0.000 -2.596 2.100 1.364
GSZ HAB H H 0.000 -1.750 2.558 0.834
GSZ OAG O OH1 0.000 -3.709 2.061 0.473
GSZ HAG H H 0.000 -3.887 2.952 0.143
GSZ NAO N NR15 0.000 -3.079 -1.114 3.380
GSZ HAO H H 0.000 -2.622 -1.950 2.963
GSZ CAP C CR5 0.000 -3.874 -1.121 4.520
GSZ CAQ C CR15 0.000 -4.283 0.147 4.734
GSZ HAQ H H 0.000 -4.918 0.476 5.547
GSZ CAR C CH2 0.000 -4.165 -2.349 5.291
GSZ HAR1 H H 0.000 -4.633 -3.058 4.605
GSZ HAR2 H H 0.000 -4.876 -2.078 6.074
GSZ CAS C CH2 0.000 -2.921 -2.993 5.926
GSZ HAS1 H H 0.000 -2.271 -3.323 5.113
GSZ HAS2 H H 0.000 -3.256 -3.861 6.497
GSZ CAT C CR6 0.000 -2.160 -2.055 6.831
GSZ CAY C CR16 0.000 -2.486 -1.998 8.177
GSZ HAY H H 0.000 -3.279 -2.620 8.575
GSZ CAX C CR16 0.000 -1.783 -1.131 9.014
GSZ HAX H H 0.000 -2.029 -1.078 10.068
GSZ CAW C CR16 0.000 -0.764 -0.333 8.495
GSZ HAW H H 0.000 -0.218 0.340 9.144
GSZ CAV C CR16 0.000 -0.447 -0.402 7.137
GSZ HAV H H 0.000 0.345 0.217 6.734
GSZ CAU C CR16 0.000 -1.150 -1.269 6.301
GSZ HAU H H 0.000 -0.909 -1.327 5.247
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
GSZ OAM n/a CAL START
GSZ CAL OAM NAK .
GSZ CAN CAL CAZ .
GSZ HAN CAN . .
GSZ CBA CAN HBA1 .
GSZ HBA3 CBA . .
GSZ HBA2 CBA . .
GSZ HBA1 CBA . .
GSZ CAZ CAN HAZ1 .
GSZ HAZ3 CAZ . .
GSZ HAZ2 CAZ . .
GSZ HAZ1 CAZ . .
GSZ NAK CAL CAC .
GSZ HAK NAK . .
GSZ CAC NAK CAD .
GSZ HAC CAC . .
GSZ CAD CAC NAO .
GSZ NAE CAD CAF .
GSZ CAF NAE CAA .
GSZ HAF CAF . .
GSZ CAI CAF OAJ .
GSZ HAI1 CAI . .
GSZ HAI2 CAI . .
GSZ OAJ CAI HAJ .
GSZ HAJ OAJ . .
GSZ CAA CAF CAB .
GSZ HAA CAA . .
GSZ OAH CAA HAH .
GSZ HAH OAH . .
GSZ CAB CAA OAG .
GSZ HAB CAB . .
GSZ OAG CAB HAG .
GSZ HAG OAG . .
GSZ NAO CAD CAP .
GSZ HAO NAO . .
GSZ CAP NAO CAR .
GSZ CAQ CAP HAQ .
GSZ HAQ CAQ . .
GSZ CAR CAP CAS .
GSZ HAR1 CAR . .
GSZ HAR2 CAR . .
GSZ CAS CAR CAT .
GSZ HAS1 CAS . .
GSZ HAS2 CAS . .
GSZ CAT CAS CAY .
GSZ CAY CAT CAX .
GSZ HAY CAY . .
GSZ CAX CAY CAW .
GSZ HAX CAX . .
GSZ CAW CAX CAV .
GSZ HAW CAW . .
GSZ CAV CAW CAU .
GSZ HAV CAV . .
GSZ CAU CAV HAU .
GSZ HAU CAU . END
GSZ CAC CAB . ADD
GSZ NAE CAQ . ADD
GSZ CAT CAU . 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
GSZ CAZ CAN single 1.524 0.020
GSZ HAZ1 CAZ single 1.059 0.020
GSZ HAZ2 CAZ single 1.059 0.020
GSZ HAZ3 CAZ single 1.059 0.020
GSZ CBA CAN single 1.524 0.020
GSZ CAN CAL single 1.500 0.020
GSZ HAN CAN single 1.099 0.020
GSZ HBA1 CBA single 1.059 0.020
GSZ HBA2 CBA single 1.059 0.020
GSZ HBA3 CBA single 1.059 0.020
GSZ CAL OAM double 1.220 0.020
GSZ NAK CAL single 1.330 0.020
GSZ CAC NAK single 1.450 0.020
GSZ HAK NAK single 1.010 0.020
GSZ CAC CAB single 1.524 0.020
GSZ CAD CAC single 1.480 0.020
GSZ HAC CAC single 1.099 0.020
GSZ OAG CAB single 1.432 0.020
GSZ CAB CAA single 1.524 0.020
GSZ HAB CAB single 1.099 0.020
GSZ HAG OAG single 0.967 0.020
GSZ OAH CAA single 1.432 0.020
GSZ CAA CAF single 1.524 0.020
GSZ HAA CAA single 1.099 0.020
GSZ HAH OAH single 0.967 0.020
GSZ CAI CAF single 1.524 0.020
GSZ CAF NAE single 1.485 0.020
GSZ HAF CAF single 1.099 0.020
GSZ OAJ CAI single 1.432 0.020
GSZ HAI1 CAI single 1.092 0.020
GSZ HAI2 CAI single 1.092 0.020
GSZ HAJ OAJ single 0.967 0.020
GSZ NAE CAQ single 1.337 0.020
GSZ NAE CAD double 1.337 0.020
GSZ CAQ CAP double 1.387 0.020
GSZ HAQ CAQ single 1.083 0.020
GSZ NAO CAD single 1.340 0.020
GSZ CAP NAO single 1.340 0.020
GSZ HAO NAO single 1.040 0.020
GSZ CAR CAP single 1.510 0.020
GSZ CAS CAR single 1.524 0.020
GSZ HAR1 CAR single 1.092 0.020
GSZ HAR2 CAR single 1.092 0.020
GSZ CAT CAS single 1.511 0.020
GSZ HAS1 CAS single 1.092 0.020
GSZ HAS2 CAS single 1.092 0.020
GSZ CAT CAU single 1.390 0.020
GSZ CAY CAT double 1.390 0.020
GSZ CAU CAV double 1.390 0.020
GSZ HAU CAU single 1.083 0.020
GSZ CAV CAW single 1.390 0.020
GSZ HAV CAV single 1.083 0.020
GSZ CAW CAX double 1.390 0.020
GSZ HAW CAW single 1.083 0.020
GSZ CAX CAY single 1.390 0.020
GSZ HAX CAX single 1.083 0.020
GSZ HAY CAY single 1.083 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
GSZ OAM CAL CAN 120.500 3.000
GSZ OAM CAL NAK 123.000 3.000
GSZ CAN CAL NAK 116.500 3.000
GSZ CAL CAN HAN 108.810 3.000
GSZ CAL CAN CBA 109.470 3.000
GSZ CAL CAN CAZ 109.470 3.000
GSZ HAN CAN CBA 108.340 3.000
GSZ HAN CAN CAZ 108.340 3.000
GSZ CBA CAN CAZ 111.000 3.000
GSZ CAN CBA HBA3 109.470 3.000
GSZ CAN CBA HBA2 109.470 3.000
GSZ CAN CBA HBA1 109.470 3.000
GSZ HBA3 CBA HBA2 109.470 3.000
GSZ HBA3 CBA HBA1 109.470 3.000
GSZ HBA2 CBA HBA1 109.470 3.000
GSZ CAN CAZ HAZ3 109.470 3.000
GSZ CAN CAZ HAZ2 109.470 3.000
GSZ CAN CAZ HAZ1 109.470 3.000
GSZ HAZ3 CAZ HAZ2 109.470 3.000
GSZ HAZ3 CAZ HAZ1 109.470 3.000
GSZ HAZ2 CAZ HAZ1 109.470 3.000
GSZ CAL NAK HAK 120.000 3.000
GSZ CAL NAK CAC 121.500 3.000
GSZ HAK NAK CAC 118.500 3.000
GSZ NAK CAC HAC 108.550 3.000
GSZ NAK CAC CAD 109.470 3.000
GSZ NAK CAC CAB 110.000 3.000
GSZ HAC CAC CAD 109.470 3.000
GSZ HAC CAC CAB 108.340 3.000
GSZ CAD CAC CAB 109.470 3.000
GSZ CAC CAD NAE 126.000 3.000
GSZ CAC CAD NAO 126.000 3.000
GSZ NAE CAD NAO 108.000 3.000
GSZ CAD NAE CAF 126.000 3.000
GSZ CAD NAE CAQ 108.000 3.000
GSZ CAF NAE CAQ 126.000 3.000
GSZ NAE CAF HAF 109.470 3.000
GSZ NAE CAF CAI 109.470 3.000
GSZ NAE CAF CAA 109.470 3.000
GSZ HAF CAF CAI 108.340 3.000
GSZ HAF CAF CAA 108.340 3.000
GSZ CAI CAF CAA 111.000 3.000
GSZ CAF CAI HAI1 109.470 3.000
GSZ CAF CAI HAI2 109.470 3.000
GSZ CAF CAI OAJ 109.470 3.000
GSZ HAI1 CAI HAI2 107.900 3.000
GSZ HAI1 CAI OAJ 109.470 3.000
GSZ HAI2 CAI OAJ 109.470 3.000
GSZ CAI OAJ HAJ 109.470 3.000
GSZ CAF CAA HAA 108.340 3.000
GSZ CAF CAA OAH 109.470 3.000
GSZ CAF CAA CAB 111.000 3.000
GSZ HAA CAA OAH 109.470 3.000
GSZ HAA CAA CAB 108.340 3.000
GSZ OAH CAA CAB 109.470 3.000
GSZ CAA OAH HAH 109.470 3.000
GSZ CAA CAB HAB 108.340 3.000
GSZ CAA CAB OAG 109.470 3.000
GSZ CAA CAB CAC 111.000 3.000
GSZ HAB CAB OAG 109.470 3.000
GSZ HAB CAB CAC 108.340 3.000
GSZ OAG CAB CAC 109.470 3.000
GSZ CAB OAG HAG 109.470 3.000
GSZ CAD NAO HAO 126.000 3.000
GSZ CAD NAO CAP 108.000 3.000
GSZ HAO NAO CAP 126.000 3.000
GSZ NAO CAP CAQ 108.000 3.000
GSZ NAO CAP CAR 126.000 3.000
GSZ CAQ CAP CAR 126.000 3.000
GSZ CAP CAQ HAQ 126.000 3.000
GSZ CAP CAQ NAE 108.000 3.000
GSZ HAQ CAQ NAE 126.000 3.000
GSZ CAP CAR HAR1 109.470 3.000
GSZ CAP CAR HAR2 109.470 3.000
GSZ CAP CAR CAS 109.470 3.000
GSZ HAR1 CAR HAR2 107.900 3.000
GSZ HAR1 CAR CAS 109.470 3.000
GSZ HAR2 CAR CAS 109.470 3.000
GSZ CAR CAS HAS1 109.470 3.000
GSZ CAR CAS HAS2 109.470 3.000
GSZ CAR CAS CAT 109.470 3.000
GSZ HAS1 CAS HAS2 107.900 3.000
GSZ HAS1 CAS CAT 109.470 3.000
GSZ HAS2 CAS CAT 109.470 3.000
GSZ CAS CAT CAY 120.000 3.000
GSZ CAS CAT CAU 120.000 3.000
GSZ CAY CAT CAU 120.000 3.000
GSZ CAT CAY HAY 120.000 3.000
GSZ CAT CAY CAX 120.000 3.000
GSZ HAY CAY CAX 120.000 3.000
GSZ CAY CAX HAX 120.000 3.000
GSZ CAY CAX CAW 120.000 3.000
GSZ HAX CAX CAW 120.000 3.000
GSZ CAX CAW HAW 120.000 3.000
GSZ CAX CAW CAV 120.000 3.000
GSZ HAW CAW CAV 120.000 3.000
GSZ CAW CAV HAV 120.000 3.000
GSZ CAW CAV CAU 120.000 3.000
GSZ HAV CAV CAU 120.000 3.000
GSZ CAV CAU HAU 120.000 3.000
GSZ CAV CAU CAT 120.000 3.000
GSZ HAU CAU CAT 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
GSZ var_1 OAM CAL CAN CAZ -91.058 20.000 3
GSZ var_2 CAL CAN CBA HBA1 56.902 20.000 3
GSZ var_3 CAL CAN CAZ HAZ1 179.377 20.000 3
GSZ CONST_1 OAM CAL NAK CAC 0.000 0.000 0
GSZ var_4 CAL NAK CAC CAD 146.047 20.000 3
GSZ var_5 NAK CAC CAB CAA -90.000 20.000 3
GSZ var_6 NAK CAC CAD NAO -60.000 20.000 1
GSZ CONST_2 CAC CAD NAE CAF 0.000 0.000 0
GSZ CONST_3 CAD NAE CAQ CAP 0.000 0.000 0
GSZ var_7 CAD NAE CAF CAA -30.000 20.000 1
GSZ var_8 NAE CAF CAI OAJ 176.936 20.000 3
GSZ var_9 CAF CAI OAJ HAJ -35.662 20.000 1
GSZ var_10 NAE CAF CAA CAB 30.000 20.000 3
GSZ var_11 CAF CAA OAH HAH 22.556 20.000 1
GSZ var_12 CAF CAA CAB OAG 60.000 20.000 3
GSZ var_13 CAA CAB OAG HAG 62.894 20.000 1
GSZ CONST_4 CAC CAD NAO CAP 180.000 0.000 0
GSZ CONST_5 CAD NAO CAP CAR 180.000 0.000 0
GSZ CONST_6 NAO CAP CAQ NAE 0.000 0.000 0
GSZ var_14 NAO CAP CAR CAS 63.569 20.000 2
GSZ var_15 CAP CAR CAS CAT 56.648 20.000 3
GSZ var_16 CAR CAS CAT CAY 89.978 20.000 2
GSZ CONST_7 CAS CAT CAU CAV 180.000 0.000 0
GSZ CONST_8 CAS CAT CAY CAX 180.000 0.000 0
GSZ CONST_9 CAT CAY CAX CAW 0.000 0.000 0
GSZ CONST_10 CAY CAX CAW CAV 0.000 0.000 0
GSZ CONST_11 CAX CAW CAV CAU 0.000 0.000 0
GSZ CONST_12 CAW CAV CAU CAT 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
GSZ chir_01 CAN CAZ CBA CAL negativ
GSZ chir_02 CAC NAK CAB CAD positiv
GSZ chir_03 CAB CAC OAG CAA negativ
GSZ chir_04 CAA CAB OAH CAF positiv
GSZ chir_05 CAF CAA CAI NAE 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
GSZ plan-1 CAL 0.020
GSZ plan-1 CAN 0.020
GSZ plan-1 OAM 0.020
GSZ plan-1 NAK 0.020
GSZ plan-1 HAK 0.020
GSZ plan-2 NAK 0.020
GSZ plan-2 CAL 0.020
GSZ plan-2 CAC 0.020
GSZ plan-2 HAK 0.020
GSZ plan-3 NAE 0.020
GSZ plan-3 CAF 0.020
GSZ plan-3 CAQ 0.020
GSZ plan-3 CAD 0.020
GSZ plan-3 NAO 0.020
GSZ plan-3 CAP 0.020
GSZ plan-3 HAQ 0.020
GSZ plan-3 CAC 0.020
GSZ plan-3 HAO 0.020
GSZ plan-3 CAR 0.020
GSZ plan-4 CAT 0.020
GSZ plan-4 CAS 0.020
GSZ plan-4 CAU 0.020
GSZ plan-4 CAY 0.020
GSZ plan-4 CAV 0.020
GSZ plan-4 CAW 0.020
GSZ plan-4 CAX 0.020
GSZ plan-4 HAU 0.020
GSZ plan-4 HAV 0.020
GSZ plan-4 HAW 0.020
GSZ plan-4 HAX 0.020
GSZ plan-4 HAY 0.020
# ------------------------------------------------------
|
