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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
CB6 CB6 '"(1R,4S,5R)-1,4,5-trihydroxy-3-[(5-m' non-polymer 41 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CB6
#
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
CB6 OAB O OC -0.500 0.000 0.000 0.000
CB6 CAP C C 0.000 -0.559 0.837 -0.743
CB6 OAC O OC -0.500 -0.334 0.830 -1.973
CB6 CAX C CT 0.000 -1.502 1.856 -0.156
CB6 CAG C C1 0.000 -2.872 1.255 -0.040
CB6 HAG H H 0.000 -2.953 0.243 0.321
CB6 OAF O OH1 0.000 -1.041 2.236 1.142
CB6 HAF H H 0.000 -1.005 1.456 1.712
CB6 CAM C CH2 0.000 -1.542 3.091 -1.058
CB6 HAM1 H H 0.000 -1.714 2.789 -2.093
CB6 HAM2 H H 0.000 -0.597 3.632 -0.990
CB6 CAV C CH1 0.000 -2.687 3.997 -0.591
CB6 HAV H H 0.000 -2.594 4.186 0.488
CB6 OAD O OH1 0.000 -2.642 5.235 -1.304
CB6 HAD H H 0.000 -3.365 5.804 -1.007
CB6 CAW C CH1 0.000 -4.013 3.287 -0.879
CB6 HAW H H 0.000 -4.186 3.262 -1.964
CB6 OAE O OH1 0.000 -5.077 4.000 -0.246
CB6 HAE H H 0.000 -5.916 3.558 -0.433
CB6 CAQ C C 0.000 -3.970 1.884 -0.349
CB6 OAN O O2 0.000 -5.147 1.227 -0.189
CB6 CAL C CH2 0.000 -5.081 -0.110 0.312
CB6 HAL1 H H 0.000 -4.609 -0.106 1.296
CB6 HAL2 H H 0.000 -4.491 -0.725 -0.371
CB6 CAS C CR5 0.000 -6.474 -0.674 0.422
CB6 CAK C CR15 0.000 -7.089 -1.330 -0.542
CB6 HAK H H 0.000 -6.630 -1.517 -1.505
CB6 SAO S S2 0.000 -7.482 -0.541 1.851
CB6 CAU C CR56 0.000 -8.798 -1.423 1.086
CB6 CAT C CR56 0.000 -8.431 -1.783 -0.213
CB6 CAJ C CR16 0.000 -10.059 -1.777 1.574
CB6 HAJ H H 0.000 -10.347 -1.498 2.581
CB6 CAR C CR16 0.000 -10.936 -2.479 0.780
CB6 HAR H H 0.000 -11.911 -2.751 1.163
CB6 CAH C CR6 0.000 -10.574 -2.838 -0.511
CB6 CAA C CH3 0.000 -11.543 -3.606 -1.372
CB6 HAA3 H H 0.000 -12.534 -3.350 -1.101
CB6 HAA2 H H 0.000 -11.381 -3.362 -2.389
CB6 HAA1 H H 0.000 -11.395 -4.645 -1.230
CB6 CAI C CR16 0.000 -9.351 -2.504 -1.006
CB6 HAI H H 0.000 -9.082 -2.793 -2.014
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
CB6 OAB n/a CAP START
CB6 CAP OAB CAX .
CB6 OAC CAP . .
CB6 CAX CAP CAM .
CB6 CAG CAX HAG .
CB6 HAG CAG . .
CB6 OAF CAX HAF .
CB6 HAF OAF . .
CB6 CAM CAX CAV .
CB6 HAM1 CAM . .
CB6 HAM2 CAM . .
CB6 CAV CAM CAW .
CB6 HAV CAV . .
CB6 OAD CAV HAD .
CB6 HAD OAD . .
CB6 CAW CAV CAQ .
CB6 HAW CAW . .
CB6 OAE CAW HAE .
CB6 HAE OAE . .
CB6 CAQ CAW OAN .
CB6 OAN CAQ CAL .
CB6 CAL OAN CAS .
CB6 HAL1 CAL . .
CB6 HAL2 CAL . .
CB6 CAS CAL SAO .
CB6 CAK CAS HAK .
CB6 HAK CAK . .
CB6 SAO CAS CAU .
CB6 CAU SAO CAJ .
CB6 CAT CAU . .
CB6 CAJ CAU CAR .
CB6 HAJ CAJ . .
CB6 CAR CAJ CAH .
CB6 HAR CAR . .
CB6 CAH CAR CAI .
CB6 CAA CAH HAA1 .
CB6 HAA3 CAA . .
CB6 HAA2 CAA . .
CB6 HAA1 CAA . .
CB6 CAI CAH HAI .
CB6 HAI CAI . END
CB6 CAK CAT . ADD
CB6 CAT CAI . ADD
CB6 CAQ 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
CB6 CAK CAT single 1.440 0.020
CB6 CAK CAS double 1.387 0.020
CB6 CAT CAI single 1.390 0.020
CB6 CAT CAU double 1.490 0.020
CB6 CAI CAH double 1.390 0.020
CB6 CAH CAR single 1.390 0.020
CB6 CAA CAH single 1.506 0.020
CB6 CAR CAJ double 1.390 0.020
CB6 CAJ CAU single 1.390 0.020
CB6 CAU SAO single 1.695 0.020
CB6 SAO CAS single 1.745 0.020
CB6 CAS CAL single 1.510 0.020
CB6 CAL OAN single 1.426 0.020
CB6 OAN CAQ single 1.454 0.020
CB6 CAQ CAG double 1.340 0.020
CB6 CAQ CAW single 1.500 0.020
CB6 CAG CAX single 1.510 0.020
CB6 CAX CAP single 1.507 0.020
CB6 OAF CAX single 1.432 0.020
CB6 CAM CAX single 1.524 0.020
CB6 OAC CAP deloc 1.250 0.020
CB6 CAP OAB deloc 1.250 0.020
CB6 CAV CAM single 1.524 0.020
CB6 OAD CAV single 1.432 0.020
CB6 CAW CAV single 1.524 0.020
CB6 OAE CAW single 1.432 0.020
CB6 HAK CAK single 1.083 0.020
CB6 HAI CAI single 1.083 0.020
CB6 HAR CAR single 1.083 0.020
CB6 HAA1 CAA single 1.059 0.020
CB6 HAA2 CAA single 1.059 0.020
CB6 HAA3 CAA single 1.059 0.020
CB6 HAJ CAJ single 1.083 0.020
CB6 HAL1 CAL single 1.092 0.020
CB6 HAL2 CAL single 1.092 0.020
CB6 HAG CAG single 1.077 0.020
CB6 HAW CAW single 1.099 0.020
CB6 HAF OAF single 0.967 0.020
CB6 HAM1 CAM single 1.092 0.020
CB6 HAM2 CAM single 1.092 0.020
CB6 HAV CAV single 1.099 0.020
CB6 HAD OAD single 0.967 0.020
CB6 HAE OAE 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
CB6 OAB CAP OAC 123.000 3.000
CB6 OAB CAP CAX 118.500 3.000
CB6 OAC CAP CAX 118.500 3.000
CB6 CAP CAX CAG 109.500 3.000
CB6 CAP CAX OAF 109.470 3.000
CB6 CAP CAX CAM 109.470 3.000
CB6 CAG CAX OAF 109.470 3.000
CB6 CAG CAX CAM 109.470 3.000
CB6 OAF CAX CAM 109.470 3.000
CB6 CAX CAG HAG 120.000 3.000
CB6 CAX CAG CAQ 120.500 3.000
CB6 HAG CAG CAQ 120.000 3.000
CB6 CAX OAF HAF 109.470 3.000
CB6 CAX CAM HAM1 109.470 3.000
CB6 CAX CAM HAM2 109.470 3.000
CB6 CAX CAM CAV 111.000 3.000
CB6 HAM1 CAM HAM2 107.900 3.000
CB6 HAM1 CAM CAV 109.470 3.000
CB6 HAM2 CAM CAV 109.470 3.000
CB6 CAM CAV HAV 108.340 3.000
CB6 CAM CAV OAD 109.470 3.000
CB6 CAM CAV CAW 111.000 3.000
CB6 HAV CAV OAD 109.470 3.000
CB6 HAV CAV CAW 108.340 3.000
CB6 OAD CAV CAW 109.470 3.000
CB6 CAV OAD HAD 109.470 3.000
CB6 CAV CAW HAW 108.340 3.000
CB6 CAV CAW OAE 109.470 3.000
CB6 CAV CAW CAQ 109.470 3.000
CB6 HAW CAW OAE 109.470 3.000
CB6 HAW CAW CAQ 108.810 3.000
CB6 OAE CAW CAQ 109.470 3.000
CB6 CAW OAE HAE 109.470 3.000
CB6 CAW CAQ OAN 120.000 3.000
CB6 CAW CAQ CAG 120.000 3.000
CB6 OAN CAQ CAG 120.000 3.000
CB6 CAQ OAN CAL 120.000 3.000
CB6 OAN CAL HAL1 109.470 3.000
CB6 OAN CAL HAL2 109.470 3.000
CB6 OAN CAL CAS 109.500 3.000
CB6 HAL1 CAL HAL2 107.900 3.000
CB6 HAL1 CAL CAS 109.470 3.000
CB6 HAL2 CAL CAS 109.470 3.000
CB6 CAL CAS CAK 126.000 3.000
CB6 CAL CAS SAO 108.000 3.000
CB6 CAK CAS SAO 108.000 3.000
CB6 CAS CAK HAK 126.000 3.000
CB6 CAS CAK CAT 108.000 3.000
CB6 HAK CAK CAT 108.000 3.000
CB6 CAS SAO CAU 92.167 3.000
CB6 SAO CAU CAT 120.000 3.000
CB6 SAO CAU CAJ 120.000 3.000
CB6 CAT CAU CAJ 120.000 3.000
CB6 CAU CAT CAK 120.000 3.000
CB6 CAU CAT CAI 120.000 3.000
CB6 CAK CAT CAI 126.000 3.000
CB6 CAU CAJ HAJ 120.000 3.000
CB6 CAU CAJ CAR 120.000 3.000
CB6 HAJ CAJ CAR 120.000 3.000
CB6 CAJ CAR HAR 120.000 3.000
CB6 CAJ CAR CAH 120.000 3.000
CB6 HAR CAR CAH 120.000 3.000
CB6 CAR CAH CAA 120.000 3.000
CB6 CAR CAH CAI 120.000 3.000
CB6 CAA CAH CAI 120.000 3.000
CB6 CAH CAA HAA3 109.470 3.000
CB6 CAH CAA HAA2 109.470 3.000
CB6 CAH CAA HAA1 109.470 3.000
CB6 HAA3 CAA HAA2 109.470 3.000
CB6 HAA3 CAA HAA1 109.470 3.000
CB6 HAA2 CAA HAA1 109.470 3.000
CB6 CAH CAI HAI 120.000 3.000
CB6 CAH CAI CAT 120.000 3.000
CB6 HAI CAI 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
CB6 var_1 OAB CAP CAX CAM 154.307 20.000 1
CB6 var_2 CAP CAX CAG CAQ -150.000 20.000 1
CB6 var_3 CAP CAX OAF HAF -59.679 20.000 1
CB6 var_4 CAP CAX CAM CAV 180.000 20.000 1
CB6 var_5 CAX CAM CAV CAW -60.000 20.000 3
CB6 var_6 CAM CAV OAD HAD -179.980 20.000 1
CB6 var_7 CAM CAV CAW CAQ 60.000 20.000 3
CB6 var_8 CAV CAW OAE HAE 179.485 20.000 1
CB6 var_9 CAV CAW CAQ OAN 150.000 20.000 3
CB6 var_10 CAW CAQ CAG CAX 0.000 20.000 1
CB6 var_11 CAW CAQ OAN CAL 179.744 20.000 1
CB6 var_12 CAQ OAN CAL CAS -179.986 20.000 1
CB6 var_13 OAN CAL CAS SAO -90.019 20.000 2
CB6 CONST_1 CAL CAS CAK CAT 180.000 0.000 0
CB6 CONST_2 CAS CAK CAT CAU 0.000 0.000 0
CB6 CONST_3 CAL CAS SAO CAU 180.000 0.000 0
CB6 CONST_4 CAS SAO CAU CAJ 180.000 0.000 0
CB6 CONST_5 SAO CAU CAT CAK 0.000 0.000 0
CB6 CONST_6 CAU CAT CAI CAH 0.000 0.000 0
CB6 CONST_7 SAO CAU CAJ CAR 180.000 0.000 0
CB6 CONST_8 CAU CAJ CAR CAH 0.000 0.000 0
CB6 CONST_9 CAJ CAR CAH CAI 0.000 0.000 0
CB6 var_14 CAR CAH CAA HAA1 -90.044 20.000 1
CB6 CONST_10 CAR CAH CAI 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
CB6 chir_01 CAX CAG CAP OAF positiv
CB6 chir_02 CAV CAM OAD CAW negativ
CB6 chir_03 CAW CAQ CAV OAE 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
CB6 plan-1 CAK 0.020
CB6 plan-1 CAT 0.020
CB6 plan-1 CAS 0.020
CB6 plan-1 HAK 0.020
CB6 plan-1 SAO 0.020
CB6 plan-1 CAI 0.020
CB6 plan-1 CAU 0.020
CB6 plan-1 CAH 0.020
CB6 plan-1 CAR 0.020
CB6 plan-1 CAJ 0.020
CB6 plan-1 HAI 0.020
CB6 plan-1 CAA 0.020
CB6 plan-1 HAR 0.020
CB6 plan-1 HAJ 0.020
CB6 plan-1 CAL 0.020
CB6 plan-2 CAQ 0.020
CB6 plan-2 OAN 0.020
CB6 plan-2 CAG 0.020
CB6 plan-2 CAW 0.020
CB6 plan-2 HAG 0.020
CB6 plan-3 CAG 0.020
CB6 plan-3 CAQ 0.020
CB6 plan-3 CAX 0.020
CB6 plan-3 HAG 0.020
CB6 plan-4 CAP 0.020
CB6 plan-4 CAX 0.020
CB6 plan-4 OAC 0.020
CB6 plan-4 OAB 0.020
# ------------------------------------------------------
|
