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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
SDT SDT '3,4-dihydroxy-9,10-secoandrosta-1(10' non-polymer 47 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SDT
#
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
SDT OAC O O 0.000 0.000 0.000 0.000
SDT CAO C C 0.000 -0.914 -0.422 0.667
SDT CAJ C CH2 0.000 -0.650 -1.434 1.756
SDT HAJ H H 0.000 -0.730 -0.941 2.728
SDT HAJA H H 0.000 0.358 -1.835 1.634
SDT CAN C CH2 0.000 -1.675 -2.580 1.675
SDT HAN H H 0.000 -1.592 -3.227 2.551
SDT HANA H H 0.000 -1.514 -3.171 0.771
SDT CAW C CT 0.000 -3.057 -1.955 1.634
SDT CAB C CH3 0.000 -3.209 -0.983 2.806
SDT HABB H H 0.000 -2.406 -0.293 2.800
SDT HABA H H 0.000 -4.125 -0.459 2.714
SDT HAB H H 0.000 -3.203 -1.524 3.717
SDT CAP C C 0.000 -4.213 -2.913 1.618
SDT OAD O O 0.000 -4.268 -3.996 2.150
SDT CAU C CH1 0.000 -2.330 0.059 0.402
SDT HAU H H 0.000 -2.675 0.681 1.240
SDT CAV C CH1 0.000 -3.199 -1.186 0.290
SDT HAV H H 0.000 -2.893 -1.811 -0.561
SDT CAL C CH2 0.000 -4.710 -0.910 0.265
SDT HAL H H 0.000 -5.087 -0.718 -0.742
SDT HALA H H 0.000 -5.000 -0.088 0.923
SDT CAI C CH2 0.000 -5.308 -2.239 0.799
SDT HAIA H H 0.000 -5.602 -2.892 -0.025
SDT HAI H H 0.000 -6.174 -2.047 1.436
SDT CAM C CH2 0.000 -2.389 0.860 -0.899
SDT HAM H H 0.000 -3.430 1.082 -1.142
SDT HAMA H H 0.000 -1.944 0.275 -1.706
SDT CAK C CH2 0.000 -1.613 2.169 -0.728
SDT HAK H H 0.000 -0.573 1.946 -0.484
SDT HAKA H H 0.000 -2.059 2.753 0.080
SDT CAT C CR6 0.000 -1.672 2.957 -2.012
SDT CAQ C CR6 0.000 -0.696 2.781 -2.976
SDT CAA C CH3 0.000 0.424 1.800 -2.743
SDT HAAB H H 0.000 1.293 2.128 -3.251
SDT HAAA H H 0.000 0.625 1.734 -1.705
SDT HAA H H 0.000 0.140 0.847 -3.108
SDT CAG C CR16 0.000 -0.749 3.500 -4.156
SDT HAG H H 0.000 0.011 3.353 -4.913
SDT CAH C CR16 0.000 -1.772 4.405 -4.372
SDT HAH H H 0.000 -1.809 4.969 -5.295
SDT CAR C CR6 0.000 -2.748 4.590 -3.408
SDT OAE O OH1 0.000 -3.754 5.481 -3.619
SDT HOAE H H 0.000 -3.489 6.350 -3.287
SDT CAS C CR6 0.000 -2.698 3.864 -2.221
SDT OAF O OH1 0.000 -3.654 4.042 -1.272
SDT HOAF H H 0.000 -3.378 4.742 -0.665
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
SDT OAC n/a CAO START
SDT CAO OAC CAU .
SDT CAJ CAO CAN .
SDT HAJ CAJ . .
SDT HAJA CAJ . .
SDT CAN CAJ CAW .
SDT HAN CAN . .
SDT HANA CAN . .
SDT CAW CAN CAP .
SDT CAB CAW HAB .
SDT HABB CAB . .
SDT HABA CAB . .
SDT HAB CAB . .
SDT CAP CAW OAD .
SDT OAD CAP . .
SDT CAU CAO CAM .
SDT HAU CAU . .
SDT CAV CAU CAL .
SDT HAV CAV . .
SDT CAL CAV CAI .
SDT HAL CAL . .
SDT HALA CAL . .
SDT CAI CAL HAI .
SDT HAIA CAI . .
SDT HAI CAI . .
SDT CAM CAU CAK .
SDT HAM CAM . .
SDT HAMA CAM . .
SDT CAK CAM CAT .
SDT HAK CAK . .
SDT HAKA CAK . .
SDT CAT CAK CAQ .
SDT CAQ CAT CAG .
SDT CAA CAQ HAA .
SDT HAAB CAA . .
SDT HAAA CAA . .
SDT HAA CAA . .
SDT CAG CAQ CAH .
SDT HAG CAG . .
SDT CAH CAG CAR .
SDT HAH CAH . .
SDT CAR CAH CAS .
SDT OAE CAR HOAE .
SDT HOAE OAE . .
SDT CAS CAR OAF .
SDT OAF CAS HOAF .
SDT HOAF OAF . END
SDT CAP CAI . ADD
SDT CAV CAW . ADD
SDT CAT CAS . 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
SDT OAD CAP double 1.220 0.020
SDT CAP CAI single 1.510 0.020
SDT CAP CAW single 1.507 0.020
SDT CAI CAL single 1.524 0.020
SDT CAL CAV single 1.524 0.020
SDT CAV CAW single 1.524 0.020
SDT CAV CAU single 1.524 0.020
SDT CAB CAW single 1.524 0.020
SDT CAW CAN single 1.524 0.020
SDT CAN CAJ single 1.524 0.020
SDT CAJ CAO single 1.510 0.020
SDT CAU CAO single 1.500 0.020
SDT CAM CAU single 1.524 0.020
SDT CAO OAC double 1.220 0.020
SDT CAK CAM single 1.524 0.020
SDT CAT CAK single 1.511 0.020
SDT CAT CAS double 1.487 0.020
SDT CAQ CAT single 1.487 0.020
SDT OAF CAS single 1.362 0.020
SDT CAS CAR single 1.487 0.020
SDT OAE CAR single 1.362 0.020
SDT CAR CAH double 1.390 0.020
SDT CAH CAG single 1.390 0.020
SDT CAG CAQ double 1.390 0.020
SDT CAA CAQ single 1.506 0.020
SDT HAI CAI single 1.092 0.020
SDT HAIA CAI single 1.092 0.020
SDT HAL CAL single 1.092 0.020
SDT HALA CAL single 1.092 0.020
SDT HAV CAV single 1.099 0.020
SDT HAB CAB single 1.059 0.020
SDT HABA CAB single 1.059 0.020
SDT HABB CAB single 1.059 0.020
SDT HAN CAN single 1.092 0.020
SDT HANA CAN single 1.092 0.020
SDT HAJ CAJ single 1.092 0.020
SDT HAJA CAJ single 1.092 0.020
SDT HAU CAU single 1.099 0.020
SDT HAM CAM single 1.092 0.020
SDT HAMA CAM single 1.092 0.020
SDT HAK CAK single 1.092 0.020
SDT HAKA CAK single 1.092 0.020
SDT HOAF OAF single 0.967 0.020
SDT HOAE OAE single 0.967 0.020
SDT HAH CAH single 1.083 0.020
SDT HAG CAG single 1.083 0.020
SDT HAA CAA single 1.059 0.020
SDT HAAA CAA single 1.059 0.020
SDT HAAB CAA single 1.059 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
SDT OAC CAO CAJ 120.500 3.000
SDT OAC CAO CAU 120.500 3.000
SDT CAJ CAO CAU 120.000 3.000
SDT CAO CAJ HAJ 109.470 3.000
SDT CAO CAJ HAJA 109.470 3.000
SDT CAO CAJ CAN 109.470 3.000
SDT HAJ CAJ HAJA 107.900 3.000
SDT HAJ CAJ CAN 109.470 3.000
SDT HAJA CAJ CAN 109.470 3.000
SDT CAJ CAN HAN 109.470 3.000
SDT CAJ CAN HANA 109.470 3.000
SDT CAJ CAN CAW 111.000 3.000
SDT HAN CAN HANA 107.900 3.000
SDT HAN CAN CAW 109.470 3.000
SDT HANA CAN CAW 109.470 3.000
SDT CAN CAW CAB 111.000 3.000
SDT CAN CAW CAP 109.470 3.000
SDT CAN CAW CAV 111.000 3.000
SDT CAB CAW CAP 109.470 3.000
SDT CAB CAW CAV 111.000 3.000
SDT CAP CAW CAV 109.470 3.000
SDT CAW CAB HABB 109.470 3.000
SDT CAW CAB HABA 109.470 3.000
SDT CAW CAB HAB 109.470 3.000
SDT HABB CAB HABA 109.470 3.000
SDT HABB CAB HAB 109.470 3.000
SDT HABA CAB HAB 109.470 3.000
SDT CAW CAP OAD 120.500 3.000
SDT CAW CAP CAI 120.000 3.000
SDT OAD CAP CAI 120.500 3.000
SDT CAO CAU HAU 108.810 3.000
SDT CAO CAU CAV 109.470 3.000
SDT CAO CAU CAM 109.470 3.000
SDT HAU CAU CAV 108.340 3.000
SDT HAU CAU CAM 108.340 3.000
SDT CAV CAU CAM 111.000 3.000
SDT CAU CAV HAV 108.340 3.000
SDT CAU CAV CAL 111.000 3.000
SDT CAU CAV CAW 111.000 3.000
SDT HAV CAV CAL 108.340 3.000
SDT HAV CAV CAW 108.340 3.000
SDT CAL CAV CAW 111.000 3.000
SDT CAV CAL HAL 109.470 3.000
SDT CAV CAL HALA 109.470 3.000
SDT CAV CAL CAI 111.000 3.000
SDT HAL CAL HALA 107.900 3.000
SDT HAL CAL CAI 109.470 3.000
SDT HALA CAL CAI 109.470 3.000
SDT CAL CAI HAIA 109.470 3.000
SDT CAL CAI HAI 109.470 3.000
SDT CAL CAI CAP 109.470 3.000
SDT HAIA CAI HAI 107.900 3.000
SDT HAIA CAI CAP 109.470 3.000
SDT HAI CAI CAP 109.470 3.000
SDT CAU CAM HAM 109.470 3.000
SDT CAU CAM HAMA 109.470 3.000
SDT CAU CAM CAK 111.000 3.000
SDT HAM CAM HAMA 107.900 3.000
SDT HAM CAM CAK 109.470 3.000
SDT HAMA CAM CAK 109.470 3.000
SDT CAM CAK HAK 109.470 3.000
SDT CAM CAK HAKA 109.470 3.000
SDT CAM CAK CAT 109.470 3.000
SDT HAK CAK HAKA 107.900 3.000
SDT HAK CAK CAT 109.470 3.000
SDT HAKA CAK CAT 109.470 3.000
SDT CAK CAT CAQ 120.000 3.000
SDT CAK CAT CAS 120.000 3.000
SDT CAQ CAT CAS 120.000 3.000
SDT CAT CAQ CAA 120.000 3.000
SDT CAT CAQ CAG 120.000 3.000
SDT CAA CAQ CAG 120.000 3.000
SDT CAQ CAA HAAB 109.470 3.000
SDT CAQ CAA HAAA 109.470 3.000
SDT CAQ CAA HAA 109.470 3.000
SDT HAAB CAA HAAA 109.470 3.000
SDT HAAB CAA HAA 109.470 3.000
SDT HAAA CAA HAA 109.470 3.000
SDT CAQ CAG HAG 120.000 3.000
SDT CAQ CAG CAH 120.000 3.000
SDT HAG CAG CAH 120.000 3.000
SDT CAG CAH HAH 120.000 3.000
SDT CAG CAH CAR 120.000 3.000
SDT HAH CAH CAR 120.000 3.000
SDT CAH CAR OAE 120.000 3.000
SDT CAH CAR CAS 120.000 3.000
SDT OAE CAR CAS 120.000 3.000
SDT CAR OAE HOAE 109.470 3.000
SDT CAR CAS OAF 120.000 3.000
SDT CAR CAS CAT 120.000 3.000
SDT OAF CAS CAT 120.000 3.000
SDT CAS OAF HOAF 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
SDT var_1 OAC CAO CAJ CAN -120.000 20.000 3
SDT var_2 CAO CAJ CAN CAW -60.000 20.000 3
SDT var_3 CAJ CAN CAW CAP 180.000 20.000 1
SDT var_4 CAN CAW CAB HAB -66.857 20.000 1
SDT var_5 CAN CAW CAP OAD 30.000 20.000 1
SDT var_6 CAW CAP CAI CAL 0.000 20.000 3
SDT var_7 OAC CAO CAU CAM 0.000 20.000 3
SDT var_8 CAO CAU CAV CAL 180.000 20.000 3
SDT var_9 CAU CAV CAW CAN -60.000 20.000 1
SDT var_10 CAU CAV CAL CAI -150.000 20.000 3
SDT var_11 CAV CAL CAI CAP 30.000 20.000 3
SDT var_12 CAO CAU CAM CAK -67.508 20.000 3
SDT var_13 CAU CAM CAK CAT 179.975 20.000 3
SDT var_14 CAM CAK CAT CAQ -90.315 20.000 2
SDT CONST_1 CAK CAT CAS CAR 180.000 0.000 0
SDT CONST_2 CAK CAT CAQ CAG 180.000 0.000 0
SDT var_15 CAT CAQ CAA HAA 89.992 20.000 1
SDT CONST_3 CAT CAQ CAG CAH 0.000 0.000 0
SDT CONST_4 CAQ CAG CAH CAR 0.000 0.000 0
SDT CONST_5 CAG CAH CAR CAS 0.000 0.000 0
SDT var_16 CAH CAR OAE HOAE -89.980 20.000 1
SDT CONST_6 CAH CAR CAS OAF 180.000 0.000 0
SDT var_17 CAR CAS OAF HOAF -90.034 20.000 1
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
SDT chir_01 CAV CAL CAW CAU positiv
SDT chir_02 CAW CAP CAV CAB negativ
SDT chir_03 CAU CAV CAO CAM 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
SDT plan-1 CAP 0.020
SDT plan-1 OAD 0.020
SDT plan-1 CAI 0.020
SDT plan-1 CAW 0.020
SDT plan-2 CAO 0.020
SDT plan-2 CAJ 0.020
SDT plan-2 CAU 0.020
SDT plan-2 OAC 0.020
SDT plan-3 CAT 0.020
SDT plan-3 CAK 0.020
SDT plan-3 CAS 0.020
SDT plan-3 CAQ 0.020
SDT plan-3 CAR 0.020
SDT plan-3 CAH 0.020
SDT plan-3 CAG 0.020
SDT plan-3 OAF 0.020
SDT plan-3 OAE 0.020
SDT plan-3 HAH 0.020
SDT plan-3 HAG 0.020
SDT plan-3 CAA 0.020
# ------------------------------------------------------
|
