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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
PTK PTK 'pyrene-1,3,6,8-tetrasulfonic acid ' non-polymer 42 32 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PTK
#
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
PTK OAJ O OS 0.000 0.000 0.000 0.000
PTK SBD S ST 0.000 -0.603 -0.794 1.012
PTK OAD O OS 0.000 -0.474 -0.514 2.400
PTK OAC O OH1 0.000 -0.088 -2.212 0.810
PTK HOAC H H 0.000 0.837 -2.381 0.956
PTK CAT C CR6 0.000 -2.330 -0.813 0.668
PTK CAM C CR16 0.000 -3.068 -1.970 0.903
PTK HAM H H 0.000 -2.557 -2.839 1.297
PTK CAX C CR66 0.000 -2.945 0.330 0.161
PTK CAQ C CR16 0.000 -2.238 1.504 -0.087
PTK HAQ H H 0.000 -1.175 1.547 0.114
PTK CBA C CR66 0.000 -4.390 0.278 -0.128
PTK CAW C CR66 0.000 -5.134 -0.965 0.142
PTK CAO C CR16 0.000 -6.500 -1.017 -0.118
PTK HAO H H 0.000 -7.054 -1.927 0.078
PTK CAS C CR6 0.000 -4.435 -2.056 0.655
PTK SBC S ST 0.000 -5.289 -3.560 0.990
PTK OAI O OS 0.000 -5.096 -4.393 -0.145
PTK OAB O OH1 0.000 -4.570 -4.237 2.148
PTK HOAB H H 0.000 -4.904 -5.071 2.460
PTK OAA O OS 0.000 -6.573 -3.192 1.476
PTK CBB C CR66 0.000 -5.004 1.323 -0.612
PTK CAZ C CR66 0.000 -4.261 2.569 -0.877
PTK CAR C CR16 0.000 -2.899 2.627 -0.595
PTK HAR H H 0.000 -2.350 3.544 -0.769
PTK CAV C CR6 0.000 -4.962 3.661 -1.383
PTK CAN C CR16 0.000 -6.321 3.562 -1.670
PTK HAN H H 0.000 -6.822 4.415 -2.111
PTK SBF S ST 0.000 -4.102 5.157 -1.741
PTK OAH O OS 0.000 -3.156 5.337 -0.696
PTK OAL O OH1 0.000 -5.104 6.295 -1.613
PTK HOAL H H 0.000 -4.802 7.182 -1.775
PTK OAG O OS 0.000 -3.741 5.094 -3.114
PTK CAY C CR66 0.000 -6.449 1.271 -0.900
PTK CAP C CR16 0.000 -7.160 0.104 -0.633
PTK HAP H H 0.000 -8.225 0.064 -0.824
PTK CAU C CR6 0.000 -7.062 2.412 -1.413
PTK SBE S ST 0.000 -8.779 2.376 -1.809
PTK OAE O OS 0.000 -9.410 1.616 -0.787
PTK OAF O OS 0.000 -8.867 2.045 -3.189
PTK OAK O OH1 0.000 -9.303 3.798 -1.673
PTK HOAK H H 0.000 -10.223 3.958 -1.852
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
PTK OAJ n/a SBD START
PTK SBD OAJ CAT .
PTK OAD SBD . .
PTK OAC SBD HOAC .
PTK HOAC OAC . .
PTK CAT SBD CAX .
PTK CAM CAT HAM .
PTK HAM CAM . .
PTK CAX CAT CBA .
PTK CAQ CAX HAQ .
PTK HAQ CAQ . .
PTK CBA CAX CBB .
PTK CAW CBA CAS .
PTK CAO CAW HAO .
PTK HAO CAO . .
PTK CAS CAW SBC .
PTK SBC CAS OAA .
PTK OAI SBC . .
PTK OAB SBC HOAB .
PTK HOAB OAB . .
PTK OAA SBC . .
PTK CBB CBA CAY .
PTK CAZ CBB CAV .
PTK CAR CAZ HAR .
PTK HAR CAR . .
PTK CAV CAZ SBF .
PTK CAN CAV HAN .
PTK HAN CAN . .
PTK SBF CAV OAG .
PTK OAH SBF . .
PTK OAL SBF HOAL .
PTK HOAL OAL . .
PTK OAG SBF . .
PTK CAY CBB CAU .
PTK CAP CAY HAP .
PTK HAP CAP . .
PTK CAU CAY SBE .
PTK SBE CAU OAK .
PTK OAE SBE . .
PTK OAF SBE . .
PTK OAK SBE HOAK .
PTK HOAK OAK . END
PTK CAM CAS . ADD
PTK CAN CAU . ADD
PTK CAO CAP . ADD
PTK CAQ CAR . 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
PTK OAA SBC double 1.436 0.020
PTK OAB SBC single 1.635 0.020
PTK HOAB OAB single 0.967 0.020
PTK OAC SBD single 1.635 0.020
PTK HOAC OAC single 0.967 0.020
PTK OAD SBD double 1.436 0.020
PTK OAE SBE double 1.436 0.020
PTK OAF SBE double 1.436 0.020
PTK OAG SBF double 1.436 0.020
PTK OAH SBF double 1.436 0.020
PTK OAI SBC double 1.436 0.020
PTK SBD OAJ double 1.436 0.020
PTK OAK SBE single 1.635 0.020
PTK HOAK OAK single 0.967 0.020
PTK OAL SBF single 1.635 0.020
PTK HOAL OAL single 0.967 0.020
PTK CAM CAT double 1.390 0.020
PTK CAM CAS single 1.390 0.020
PTK HAM CAM single 1.083 0.020
PTK CAN CAV double 1.390 0.020
PTK CAN CAU single 1.390 0.020
PTK HAN CAN single 1.083 0.020
PTK CAO CAW single 1.390 0.020
PTK CAO CAP double 1.390 0.020
PTK HAO CAO single 1.083 0.020
PTK CAP CAY single 1.390 0.020
PTK HAP CAP single 1.083 0.020
PTK CAQ CAR single 1.390 0.020
PTK CAQ CAX double 1.390 0.020
PTK HAQ CAQ single 1.083 0.020
PTK CAR CAZ double 1.390 0.020
PTK HAR CAR single 1.083 0.020
PTK CAS CAW double 1.490 0.020
PTK SBC CAS single 1.595 0.020
PTK CAT SBD single 1.595 0.020
PTK CAX CAT single 1.490 0.020
PTK CAU CAY double 1.490 0.020
PTK SBE CAU single 1.595 0.020
PTK SBF CAV single 1.595 0.020
PTK CAV CAZ single 1.490 0.020
PTK CAW CBA single 1.490 0.020
PTK CBA CAX single 1.490 0.020
PTK CAY CBB single 1.490 0.020
PTK CAZ CBB single 1.490 0.020
PTK CBB CBA double 1.490 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
PTK OAJ SBD OAD 109.500 3.000
PTK OAJ SBD OAC 109.500 3.000
PTK OAJ SBD CAT 109.500 3.000
PTK OAD SBD OAC 109.500 3.000
PTK OAD SBD CAT 109.500 3.000
PTK OAC SBD CAT 109.500 3.000
PTK SBD OAC HOAC 120.000 3.000
PTK SBD CAT CAM 120.000 3.000
PTK SBD CAT CAX 120.000 3.000
PTK CAM CAT CAX 120.000 3.000
PTK CAT CAM HAM 120.000 3.000
PTK CAT CAM CAS 120.000 3.000
PTK HAM CAM CAS 120.000 3.000
PTK CAT CAX CAQ 120.000 3.000
PTK CAT CAX CBA 120.000 3.000
PTK CAQ CAX CBA 120.000 3.000
PTK CAX CAQ HAQ 120.000 3.000
PTK CAX CAQ CAR 120.000 3.000
PTK HAQ CAQ CAR 120.000 3.000
PTK CAX CBA CAW 120.000 3.000
PTK CAX CBA CBB 120.000 3.000
PTK CAW CBA CBB 120.000 3.000
PTK CBA CAW CAO 120.000 3.000
PTK CBA CAW CAS 120.000 3.000
PTK CAO CAW CAS 120.000 3.000
PTK CAW CAO HAO 120.000 3.000
PTK CAW CAO CAP 120.000 3.000
PTK HAO CAO CAP 120.000 3.000
PTK CAW CAS SBC 120.000 3.000
PTK CAW CAS CAM 120.000 3.000
PTK SBC CAS CAM 120.000 3.000
PTK CAS SBC OAB 109.500 3.000
PTK CAS SBC OAI 109.500 3.000
PTK CAS SBC OAA 109.500 3.000
PTK OAB SBC OAI 109.500 3.000
PTK OAB SBC OAA 109.500 3.000
PTK OAI SBC OAA 109.500 3.000
PTK SBC OAB HOAB 120.000 3.000
PTK CBA CBB CAZ 120.000 3.000
PTK CBA CBB CAY 120.000 3.000
PTK CAZ CBB CAY 120.000 3.000
PTK CBB CAZ CAR 120.000 3.000
PTK CBB CAZ CAV 120.000 3.000
PTK CAR CAZ CAV 120.000 3.000
PTK CAZ CAR HAR 120.000 3.000
PTK CAZ CAR CAQ 120.000 3.000
PTK HAR CAR CAQ 120.000 3.000
PTK CAZ CAV CAN 120.000 3.000
PTK CAZ CAV SBF 120.000 3.000
PTK CAN CAV SBF 120.000 3.000
PTK CAV CAN HAN 120.000 3.000
PTK CAV CAN CAU 120.000 3.000
PTK HAN CAN CAU 120.000 3.000
PTK CAV SBF OAL 109.500 3.000
PTK CAV SBF OAH 109.500 3.000
PTK CAV SBF OAG 109.500 3.000
PTK OAL SBF OAH 109.500 3.000
PTK OAL SBF OAG 109.500 3.000
PTK OAH SBF OAG 109.500 3.000
PTK SBF OAL HOAL 120.000 3.000
PTK CBB CAY CAP 120.000 3.000
PTK CBB CAY CAU 120.000 3.000
PTK CAP CAY CAU 120.000 3.000
PTK CAY CAP HAP 120.000 3.000
PTK CAY CAP CAO 120.000 3.000
PTK HAP CAP CAO 120.000 3.000
PTK CAY CAU SBE 120.000 3.000
PTK CAY CAU CAN 120.000 3.000
PTK SBE CAU CAN 120.000 3.000
PTK CAU SBE OAE 109.500 3.000
PTK CAU SBE OAF 109.500 3.000
PTK CAU SBE OAK 109.500 3.000
PTK OAE SBE OAF 109.500 3.000
PTK OAE SBE OAK 109.500 3.000
PTK OAF SBE OAK 109.500 3.000
PTK SBE OAK HOAK 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
PTK var_1 OAJ SBD OAC HOAC 66.489 20.000 1
PTK var_2 OAJ SBD CAT CAX -36.464 20.000 1
PTK CONST_1 SBD CAT CAM CAS 180.000 0.000 0
PTK CONST_2 CAT CAM CAS CAW 0.000 0.000 0
PTK CONST_3 SBD CAT CAX CBA 180.000 0.000 0
PTK CONST_4 CAT CAX CAQ CAR 180.000 0.000 0
PTK CONST_5 CAX CAQ CAR CAZ 0.000 0.000 0
PTK CONST_6 CAT CAX CBA CBB 180.000 0.000 0
PTK CONST_7 CAX CBA CAW CAS 0.000 0.000 0
PTK CONST_8 CBA CAW CAO CAP 0.000 0.000 0
PTK CONST_9 CAW CAO CAP CAY 0.000 0.000 0
PTK CONST_10 CBA CAW CAS SBC 180.000 0.000 0
PTK var_3 CAW CAS SBC OAA -36.520 20.000 1
PTK var_4 CAS SBC OAB HOAB -179.976 20.000 1
PTK CONST_11 CAX CBA CBB CAY 180.000 0.000 0
PTK CONST_12 CBA CBB CAZ CAV 180.000 0.000 0
PTK CONST_13 CBB CAZ CAR CAQ 0.000 0.000 0
PTK CONST_14 CBB CAZ CAV SBF 180.000 0.000 0
PTK CONST_15 CAZ CAV CAN CAU 0.000 0.000 0
PTK CONST_16 CAV CAN CAU CAY 0.000 0.000 0
PTK var_5 CAZ CAV SBF OAG 93.308 20.000 1
PTK var_6 CAV SBF OAL HOAL -179.990 20.000 1
PTK CONST_17 CBA CBB CAY CAU 180.000 0.000 0
PTK CONST_18 CBB CAY CAP CAO 0.000 0.000 0
PTK CONST_19 CBB CAY CAU SBE 180.000 0.000 0
PTK var_7 CAY CAU SBE OAK 152.677 20.000 1
PTK var_8 CAU SBE OAK HOAK -179.945 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
PTK chir_01 SBC OAA OAB OAI negativ
PTK chir_02 SBD OAC OAD OAJ negativ
PTK chir_03 SBE OAE OAF OAK negativ
PTK chir_04 SBF OAG OAH OAL 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
PTK plan-1 CAM 0.020
PTK plan-1 CAS 0.020
PTK plan-1 CAT 0.020
PTK plan-1 HAM 0.020
PTK plan-1 CAW 0.020
PTK plan-1 SBC 0.020
PTK plan-1 CAX 0.020
PTK plan-1 SBD 0.020
PTK plan-1 CAO 0.020
PTK plan-1 CBA 0.020
PTK plan-1 CAQ 0.020
PTK plan-1 CBB 0.020
PTK plan-1 CAY 0.020
PTK plan-1 CAZ 0.020
PTK plan-1 CAN 0.020
PTK plan-1 CAU 0.020
PTK plan-1 CAV 0.020
PTK plan-1 CAP 0.020
PTK plan-1 CAR 0.020
PTK plan-1 HAN 0.020
PTK plan-1 SBE 0.020
PTK plan-1 SBF 0.020
PTK plan-1 HAO 0.020
PTK plan-1 HAP 0.020
PTK plan-1 HAQ 0.020
PTK plan-1 HAR 0.020
# ------------------------------------------------------
|
