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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
R9A R9A 'RUTHENIUM WIRE, 9 CARBON LINKER ' non-polymer 127 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R9A
#
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
R9A CM1 C CH3 0.000 0.099 0.061 -0.057
R9A HM13 H H 0.000 -0.391 -0.208 -0.992
R9A HM12 H H 0.000 -0.360 0.961 0.349
R9A HM11 H H 0.000 1.157 0.240 -0.238
R9A NNG N N 0.000 -0.051 -1.031 0.897
R9A CM2 C CH3 0.000 1.124 -1.713 1.465
R9A HM21 H H 0.000 2.034 -1.270 1.057
R9A HM22 H H 0.000 1.121 -1.602 2.550
R9A HM23 H H 0.000 1.089 -2.773 1.208
R9A CNE C CR6 0.000 -1.334 -1.427 1.274
R9A CND C CR16 0.000 -1.481 -2.460 2.171
R9A HND H H 0.000 -0.606 -2.949 2.570
R9A CNC C CR16 0.000 -2.726 -2.872 2.562
R9A HNC H H 0.000 -2.763 -3.683 3.274
R9A CNB C CR16 0.000 -3.918 -2.371 2.150
R9A HNB H H 0.000 -4.860 -2.757 2.510
R9A CNA C CR6 0.000 -3.846 -1.351 1.256
R9A CNF C CR16 0.000 -2.569 -0.905 0.850
R9A HNF H H 0.000 -2.539 -0.085 0.148
R9A OL5 O O2 0.000 -4.969 -0.759 0.773
R9A CL4 C CH2 0.000 -6.119 -1.386 1.345
R9A HL91 H H 0.000 -6.108 -1.278 2.429
R9A HL92 H H 0.000 -6.138 -2.445 1.087
R9A CL3 C CH2 0.000 -7.359 -0.698 0.774
R9A HL81 H H 0.000 -7.405 -0.807 -0.310
R9A HL82 H H 0.000 -7.375 0.361 1.033
R9A CL2 C CH2 0.000 -8.562 -1.398 1.409
R9A HL71 H H 0.000 -8.514 -1.289 2.493
R9A HL72 H H 0.000 -8.545 -2.456 1.150
R9A CL1 C CH2 0.000 -9.845 -0.769 0.892
R9A HL61 H H 0.000 -9.910 -0.877 -0.191
R9A HL62 H H 0.000 -9.881 0.289 1.153
R9A CL0 C CH2 0.000 -11.015 -1.497 1.549
R9A HL51 H H 0.000 -10.981 -1.385 2.632
R9A HL52 H H 0.000 -11.004 -2.556 1.293
R9A CL5 C CH2 0.000 -12.291 -0.855 1.009
R9A HL41 H H 0.000 -12.349 -0.958 -0.075
R9A HL42 H H 0.000 -12.337 0.201 1.275
R9A CL6 C CH2 0.000 -13.457 -1.594 1.654
R9A HL31 H H 0.000 -13.413 -1.495 2.739
R9A HL32 H H 0.000 -13.429 -2.650 1.385
R9A CL7 C CH2 0.000 -14.744 -0.973 1.139
R9A HL21 H H 0.000 -14.805 -1.091 0.057
R9A HL22 H H 0.000 -14.769 0.087 1.390
R9A CL8 C CH2 0.000 -15.927 -1.682 1.798
R9A HL11 H H 0.000 -15.908 -1.521 2.876
R9A HL12 H H 0.000 -15.886 -2.752 1.591
R9A CA0 C CR6 0.000 -17.191 -1.109 1.227
R9A CAK C CR66 0.000 -17.928 -1.555 0.156
R9A CAM C CR16 0.000 -17.789 -0.024 1.859
R9A HAM H H 0.000 -17.385 0.297 2.812
R9A CAN C CR16 0.000 -18.838 0.648 1.356
R9A HAN H H 0.000 -19.085 1.586 1.836
R9A NAA N NR6 0.000 -19.626 0.274 0.304
R9A CAB C CR66 0.000 -19.058 -0.771 -0.418
R9A RU RU RU 0.000 -21.499 0.720 -0.358
R9A NBA N NT 0.000 -22.412 -0.678 0.915
R9A CBB C CH2 0.000 -21.498 -1.680 1.372
R9A HBB H H 0.000 -20.849 -1.250 2.136
R9A HBB1 H H 0.000 -20.893 -2.022 0.532
R9A CBC C CH2 0.000 -22.259 -2.844 1.953
R9A HBC H H 0.000 -21.916 -2.917 2.990
R9A HBC1 H H 0.000 -21.912 -3.717 1.394
R9A CBD C CH2 0.000 -23.728 -2.792 1.923
R9A HBD H H 0.000 -23.970 -2.440 2.928
R9A HBD0 H H 0.000 -23.997 -3.847 1.834
R9A CBE C CH2 0.000 -24.389 -2.103 1.053
R9A HBE0 H H 0.000 -25.029 -1.426 1.571
R9A HBE H H 0.000 -24.978 -2.770 0.468
R9A CBF C CH1 0.000 -23.486 -1.350 0.178
R9A HBF H H 0.000 -22.971 -2.122 -0.410
R9A CBG C CH1 0.000 -24.129 -0.501 -0.824
R9A HBG H H 0.000 -23.737 -0.931 -1.767
R9A CBH C CH2 0.000 -25.615 -0.541 -1.066
R9A HBH H H 0.000 -26.154 0.096 -0.378
R9A HBH1 H H 0.000 -26.007 -1.548 -1.004
R9A CBI C CH2 0.000 -25.784 -0.009 -2.502
R9A HBI H H 0.000 -26.835 -0.017 -2.780
R9A HBI1 H H 0.000 -25.222 -0.629 -3.196
R9A CBJ C CH2 0.000 -25.264 1.391 -2.548
R9A HBJ H H 0.000 -25.917 2.011 -1.928
R9A HBJ1 H H 0.000 -25.318 1.733 -3.585
R9A CBK C CH2 0.000 -23.840 1.501 -2.052
R9A HBK1 H H 0.000 -23.646 2.561 -1.927
R9A HBK H H 0.000 -23.214 1.113 -2.847
R9A NBL N NT 0.000 -23.547 0.820 -0.842
R9A NCA N NT 0.000 -20.762 2.349 -1.418
R9A CCB C CH2 0.000 -20.918 2.317 -2.808
R9A HCB H H 0.000 -21.974 2.398 -3.045
R9A HCB1 H H 0.000 -20.536 1.374 -3.183
R9A CCC C CH2 0.000 -20.158 3.470 -3.459
R9A HCC H H 0.000 -20.473 3.523 -4.498
R9A HCC1 H H 0.000 -19.099 3.229 -3.414
R9A CCD C CH2 0.000 -20.403 4.803 -2.789
R9A HCD H H 0.000 -21.441 5.100 -2.915
R9A HCD1 H H 0.000 -19.755 5.562 -3.220
R9A CCE C CH2 0.000 -20.092 4.652 -1.303
R9A HCE1 H H 0.000 -20.208 5.584 -0.766
R9A HCE H H 0.000 -19.097 4.261 -1.133
R9A CCF C CH1 0.000 -21.128 3.645 -0.808
R9A HCF H H 0.000 -22.147 3.948 -1.106
R9A CCG C CH1 0.000 -21.031 3.475 0.677
R9A HCG H H 0.000 -20.006 3.139 0.847
R9A CCH C C1 0.000 -21.174 4.714 1.549
R9A HCH H H 0.000 -21.379 5.714 1.178
R9A CCI C C1 0.000 -20.987 4.348 3.027
R9A HCI H H 0.000 -20.333 4.878 3.720
R9A CCJ C CH2 0.000 -21.839 3.148 3.389
R9A HCJ H H 0.000 -22.869 3.499 3.444
R9A HCJ1 H H 0.000 -21.515 2.820 4.377
R9A CCK C CH2 0.000 -21.749 1.975 2.404
R9A HCK1 H H 0.000 -22.545 1.293 2.677
R9A HCK H H 0.000 -20.792 1.503 2.588
R9A NCL N NT 0.000 -21.859 2.309 1.018
R9A NAD N NR6 0.000 -20.985 -0.632 -1.776
R9A CAC C CR66 0.000 -19.767 -1.229 -1.434
R9A CAE C CR16 0.000 -21.507 -1.126 -2.948
R9A HAE H H 0.000 -22.311 -0.567 -3.409
R9A CAF C CR16 0.000 -21.100 -2.246 -3.568
R9A HAF H H 0.000 -21.697 -2.613 -4.395
R9A CAG C CR16 0.000 -19.970 -2.961 -3.220
R9A HAG H H 0.000 -19.625 -3.828 -3.762
R9A CAH C CR66 0.000 -19.332 -2.458 -2.118
R9A CAI C CR16 0.000 -18.181 -3.153 -1.631
R9A HAI H H 0.000 -17.836 -4.034 -2.152
R9A CAJ C CR16 0.000 -17.526 -2.736 -0.548
R9A HAJ H H 0.000 -16.676 -3.299 -0.194
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
R9A CM1 n/a NNG START
R9A HM13 CM1 . .
R9A HM12 CM1 . .
R9A HM11 CM1 . .
R9A NNG CM1 CNE .
R9A CM2 NNG HM23 .
R9A HM21 CM2 . .
R9A HM22 CM2 . .
R9A HM23 CM2 . .
R9A CNE NNG CND .
R9A CND CNE CNC .
R9A HND CND . .
R9A CNC CND CNB .
R9A HNC CNC . .
R9A CNB CNC CNA .
R9A HNB CNB . .
R9A CNA CNB OL5 .
R9A CNF CNA HNF .
R9A HNF CNF . .
R9A OL5 CNA CL4 .
R9A CL4 OL5 CL3 .
R9A HL91 CL4 . .
R9A HL92 CL4 . .
R9A CL3 CL4 CL2 .
R9A HL81 CL3 . .
R9A HL82 CL3 . .
R9A CL2 CL3 CL1 .
R9A HL71 CL2 . .
R9A HL72 CL2 . .
R9A CL1 CL2 CL0 .
R9A HL61 CL1 . .
R9A HL62 CL1 . .
R9A CL0 CL1 CL5 .
R9A HL51 CL0 . .
R9A HL52 CL0 . .
R9A CL5 CL0 CL6 .
R9A HL41 CL5 . .
R9A HL42 CL5 . .
R9A CL6 CL5 CL7 .
R9A HL31 CL6 . .
R9A HL32 CL6 . .
R9A CL7 CL6 CL8 .
R9A HL21 CL7 . .
R9A HL22 CL7 . .
R9A CL8 CL7 CA0 .
R9A HL11 CL8 . .
R9A HL12 CL8 . .
R9A CA0 CL8 CAM .
R9A CAK CA0 . .
R9A CAM CA0 CAN .
R9A HAM CAM . .
R9A CAN CAM NAA .
R9A HAN CAN . .
R9A NAA CAN RU .
R9A CAB NAA . .
R9A RU NAA NAD .
R9A NBA RU CBF .
R9A CBB NBA CBC .
R9A HBB CBB . .
R9A HBB1 CBB . .
R9A CBC CBB CBD .
R9A HBC CBC . .
R9A HBC1 CBC . .
R9A CBD CBC CBE .
R9A HBD CBD . .
R9A HBD0 CBD . .
R9A CBE CBD HBE .
R9A HBE0 CBE . .
R9A HBE CBE . .
R9A CBF NBA CBG .
R9A HBF CBF . .
R9A CBG CBF NBL .
R9A HBG CBG . .
R9A CBH CBG CBI .
R9A HBH CBH . .
R9A HBH1 CBH . .
R9A CBI CBH CBJ .
R9A HBI CBI . .
R9A HBI1 CBI . .
R9A CBJ CBI CBK .
R9A HBJ CBJ . .
R9A HBJ1 CBJ . .
R9A CBK CBJ HBK .
R9A HBK1 CBK . .
R9A HBK CBK . .
R9A NBL CBG . .
R9A NCA RU CCF .
R9A CCB NCA CCC .
R9A HCB CCB . .
R9A HCB1 CCB . .
R9A CCC CCB CCD .
R9A HCC CCC . .
R9A HCC1 CCC . .
R9A CCD CCC CCE .
R9A HCD CCD . .
R9A HCD1 CCD . .
R9A CCE CCD HCE .
R9A HCE1 CCE . .
R9A HCE CCE . .
R9A CCF NCA CCG .
R9A HCF CCF . .
R9A CCG CCF NCL .
R9A HCG CCG . .
R9A CCH CCG CCI .
R9A HCH CCH . .
R9A CCI CCH CCJ .
R9A HCI CCI . .
R9A CCJ CCI CCK .
R9A HCJ CCJ . .
R9A HCJ1 CCJ . .
R9A CCK CCJ HCK .
R9A HCK1 CCK . .
R9A HCK CCK . .
R9A NCL CCG . .
R9A NAD RU CAE .
R9A CAC NAD . .
R9A CAE NAD CAF .
R9A HAE CAE . .
R9A CAF CAE CAG .
R9A HAF CAF . .
R9A CAG CAF CAH .
R9A HAG CAG . .
R9A CAH CAG CAI .
R9A CAI CAH CAJ .
R9A HAI CAI . .
R9A CAJ CAI HAJ .
R9A HAJ CAJ . END
R9A CNE CNF . ADD
R9A CAK CAJ . ADD
R9A CAK CAB . ADD
R9A CAB CAC . ADD
R9A CAC CAH . ADD
R9A RU NCL . ADD
R9A RU NBL . ADD
R9A NCL CCK . ADD
R9A CCF CCE . ADD
R9A NBL CBK . ADD
R9A CBF CBE . 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
R9A CM2 NNG single 1.466 0.020
R9A HM23 CM2 single 1.090 0.020
R9A HM22 CM2 single 1.090 0.020
R9A HM21 CM2 single 1.090 0.020
R9A NNG CM1 single 1.465 0.020
R9A CNE NNG single 1.396 0.020
R9A HM13 CM1 single 1.089 0.020
R9A HM12 CM1 single 1.089 0.020
R9A HM11 CM1 single 1.089 0.020
R9A CNE CNF single 1.389 0.020
R9A CND CNE double 1.390 0.020
R9A CNF CNA double 1.386 0.020
R9A HNF CNF single 1.079 0.020
R9A CNA CNB single 1.388 0.020
R9A OL5 CNA single 1.359 0.020
R9A CNB CNC double 1.382 0.020
R9A HNB CNB single 1.080 0.020
R9A CNC CND single 1.381 0.020
R9A HNC CNC single 1.080 0.020
R9A HND CND single 1.080 0.020
R9A CL4 OL5 single 1.429 0.020
R9A CL3 CL4 single 1.529 0.020
R9A HL91 CL4 single 1.090 0.020
R9A HL92 CL4 single 1.090 0.020
R9A CL2 CL3 single 1.530 0.020
R9A HL81 CL3 single 1.090 0.020
R9A HL82 CL3 single 1.090 0.020
R9A CL1 CL2 single 1.530 0.020
R9A HL71 CL2 single 1.090 0.020
R9A HL72 CL2 single 1.090 0.020
R9A CL0 CL1 single 1.530 0.020
R9A HL61 CL1 single 1.090 0.020
R9A HL62 CL1 single 1.090 0.020
R9A CAK CAJ single 1.458 0.020
R9A CAK CAB single 1.471 0.020
R9A CAK CA0 double 1.388 0.020
R9A CAJ CAI double 1.356 0.020
R9A HAJ CAJ single 1.079 0.020
R9A CAB CAC double 1.323 0.020
R9A CAB NAA single 1.399 0.020
R9A CAC CAH single 1.468 0.020
R9A CAC NAD single 1.398 0.020
R9A CAI CAH single 1.458 0.020
R9A CAH CAG double 1.389 0.020
R9A CAM CA0 single 1.410 0.020
R9A CA0 CL8 single 1.506 0.020
R9A HAI CAI single 1.079 0.020
R9A CAG CAF single 1.409 0.020
R9A HAG CAG single 1.079 0.020
R9A CAF CAE double 1.347 0.020
R9A HAF CAF single 1.084 0.020
R9A CAE NAD single 1.387 0.020
R9A HAE CAE single 1.082 0.020
R9A NAD RU single 2.033 0.020
R9A NAA CAN single 1.386 0.020
R9A RU NAA single 2.036 0.020
R9A CAN CAM double 1.347 0.020
R9A HAN CAN single 1.082 0.020
R9A HAM CAM single 1.083 0.020
R9A RU NCL single 2.120 0.020
R9A NCA RU single 2.102 0.020
R9A RU NBL single 2.116 0.020
R9A NBA RU single 2.122 0.020
R9A NCL CCK single 1.448 0.020
R9A NCL CCG single 1.484 0.020
R9A CCK CCJ single 1.536 0.020
R9A HCK CCK single 1.083 0.020
R9A HCK1 CCK single 1.099 0.020
R9A CCJ CCI single 1.531 0.020
R9A HCJ CCJ single 1.091 0.020
R9A HCJ1 CCJ single 1.090 0.020
R9A CCI CCH double 1.539 0.020
R9A HCI CCI single 1.090 0.020
R9A CCH CCG single 1.521 0.020
R9A CCG CCF single 1.514 0.020
R9A HCG CCG single 1.093 0.020
R9A HCH CCH single 1.086 0.020
R9A CCF CCE single 1.522 0.020
R9A CCF NCA single 1.469 0.020
R9A HCF CCF single 1.105 0.020
R9A CCE CCD single 1.545 0.020
R9A HCE CCE single 1.082 0.020
R9A HCE1 CCE single 1.084 0.020
R9A CCD CCC single 1.534 0.020
R9A HCD CCD single 1.087 0.020
R9A HCD1 CCD single 1.087 0.020
R9A CCC CCB single 1.547 0.020
R9A HCC CCC single 1.089 0.020
R9A HCC1 CCC single 1.087 0.020
R9A CCB NCA single 1.435 0.020
R9A HCB CCB single 1.091 0.020
R9A HCB1 CCB single 1.085 0.020
R9A NBL CBK single 1.440 0.020
R9A NBL CBG single 1.481 0.020
R9A CBK CBJ single 1.535 0.020
R9A HBK CBK single 1.084 0.020
R9A HBK1 CBK single 1.105 0.020
R9A CL5 CL0 single 1.530 0.020
R9A HL51 CL0 single 1.090 0.020
R9A HL52 CL0 single 1.090 0.020
R9A CBJ CBI single 1.528 0.020
R9A HBJ CBJ single 1.095 0.020
R9A HBJ1 CBJ single 1.093 0.020
R9A CBI CBH single 1.544 0.020
R9A HBI CBI single 1.089 0.020
R9A HBI1 CBI single 1.088 0.020
R9A CL7 CL6 single 1.530 0.020
R9A CL6 CL5 single 1.530 0.020
R9A HL31 CL6 single 1.090 0.020
R9A HL32 CL6 single 1.090 0.020
R9A CL8 CL7 single 1.530 0.020
R9A HL21 CL7 single 1.090 0.020
R9A HL22 CL7 single 1.090 0.020
R9A HL41 CL5 single 1.090 0.020
R9A HL42 CL5 single 1.090 0.020
R9A CBH CBG single 1.523 0.020
R9A CBG CBF single 1.495 0.020
R9A HBG CBG single 1.109 0.020
R9A HL11 CL8 single 1.090 0.020
R9A HL12 CL8 single 1.090 0.020
R9A HBH CBH single 1.081 0.020
R9A HBH1 CBH single 1.081 0.020
R9A CBF CBE single 1.503 0.020
R9A CBF NBA single 1.495 0.020
R9A HBF CBF single 1.098 0.020
R9A CBE CBD single 1.322 0.020
R9A HBE CBE single 1.065 0.020
R9A CBD CBC single 1.501 0.020
R9A HBD CBD single 1.083 0.020
R9A CBC CBB single 1.528 0.020
R9A HBC CBC single 1.096 0.020
R9A HBC1 CBC single 1.094 0.020
R9A CBB NBA single 1.455 0.020
R9A HBB CBB single 1.092 0.020
R9A HBB1 CBB single 1.091 0.020
R9A HBE0 CBE single 1.092 0.020
R9A HBD0 CBD single 1.092 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
R9A HM13 CM1 HM12 109.489 3.000
R9A HM13 CM1 HM11 109.476 3.000
R9A HM12 CM1 HM11 109.509 3.000
R9A HM13 CM1 NNG 109.459 3.000
R9A HM12 CM1 NNG 109.428 3.000
R9A HM11 CM1 NNG 109.467 3.000
R9A CM1 NNG CM2 119.980 3.000
R9A CM1 NNG CNE 120.021 3.000
R9A CM2 NNG CNE 119.999 3.000
R9A NNG CM2 HM21 109.446 3.000
R9A NNG CM2 HM22 109.477 3.000
R9A NNG CM2 HM23 109.416 3.000
R9A HM21 CM2 HM22 109.523 3.000
R9A HM21 CM2 HM23 109.478 3.000
R9A HM22 CM2 HM23 109.487 3.000
R9A NNG CNE CND 120.068 3.000
R9A NNG CNE CNF 120.042 3.000
R9A CND CNE CNF 119.890 3.000
R9A CNE CND HND 119.967 3.000
R9A CNE CND CNC 120.045 3.000
R9A HND CND CNC 119.988 3.000
R9A CND CNC HNC 119.905 3.000
R9A CND CNC CNB 120.143 3.000
R9A HNC CNC CNB 119.951 3.000
R9A CNC CNB HNB 119.959 3.000
R9A CNC CNB CNA 120.065 3.000
R9A HNB CNB CNA 119.976 3.000
R9A CNB CNA CNF 120.035 3.000
R9A CNB CNA OL5 120.019 3.000
R9A CNF CNA OL5 119.946 3.000
R9A CNA CNF HNF 120.147 3.000
R9A CNA CNF CNE 119.820 3.000
R9A HNF CNF CNE 120.031 3.000
R9A CNA OL5 CL4 106.812 3.000
R9A OL5 CL4 HL91 109.444 3.000
R9A OL5 CL4 HL92 109.464 3.000
R9A OL5 CL4 CL3 109.523 3.000
R9A HL91 CL4 HL92 109.459 3.000
R9A HL91 CL4 CL3 109.463 3.000
R9A HL92 CL4 CL3 109.475 3.000
R9A CL4 CL3 HL81 109.463 3.000
R9A CL4 CL3 HL82 109.475 3.000
R9A CL4 CL3 CL2 109.506 3.000
R9A HL81 CL3 HL82 109.459 3.000
R9A HL81 CL3 CL2 109.447 3.000
R9A HL82 CL3 CL2 109.478 3.000
R9A CL3 CL2 HL71 109.447 3.000
R9A CL3 CL2 HL72 109.478 3.000
R9A CL3 CL2 CL1 109.483 3.000
R9A HL71 CL2 HL72 109.459 3.000
R9A HL71 CL2 CL1 109.450 3.000
R9A HL72 CL2 CL1 109.511 3.000
R9A CL2 CL1 HL61 109.450 3.000
R9A CL2 CL1 HL62 109.511 3.000
R9A CL2 CL1 CL0 109.483 3.000
R9A HL61 CL1 HL62 109.459 3.000
R9A HL61 CL1 CL0 109.447 3.000
R9A HL62 CL1 CL0 109.478 3.000
R9A CL1 CL0 HL51 109.447 3.000
R9A CL1 CL0 HL52 109.519 3.000
R9A CL1 CL0 CL5 109.521 3.000
R9A HL51 CL0 HL52 109.467 3.000
R9A HL51 CL0 CL5 109.454 3.000
R9A HL52 CL0 CL5 109.419 3.000
R9A CL0 CL5 HL41 109.454 3.000
R9A CL0 CL5 HL42 109.420 3.000
R9A CL0 CL5 CL6 109.521 3.000
R9A HL41 CL5 HL42 109.467 3.000
R9A HL41 CL5 CL6 109.447 3.000
R9A HL42 CL5 CL6 109.519 3.000
R9A CL5 CL6 HL31 109.447 3.000
R9A CL5 CL6 HL32 109.478 3.000
R9A CL5 CL6 CL7 109.483 3.000
R9A HL31 CL6 HL32 109.459 3.000
R9A HL31 CL6 CL7 109.450 3.000
R9A HL32 CL6 CL7 109.511 3.000
R9A CL6 CL7 HL21 109.450 3.000
R9A CL6 CL7 HL22 109.511 3.000
R9A CL6 CL7 CL8 109.463 3.000
R9A HL21 CL7 HL22 109.459 3.000
R9A HL21 CL7 CL8 109.478 3.000
R9A HL22 CL7 CL8 109.466 3.000
R9A CL7 CL8 HL11 109.478 3.000
R9A CL7 CL8 HL12 109.435 3.000
R9A CL7 CL8 CA0 109.479 3.000
R9A HL11 CL8 HL12 109.511 3.000
R9A HL11 CL8 CA0 109.480 3.000
R9A HL12 CL8 CA0 109.444 3.000
R9A CL8 CA0 CAK 121.072 3.000
R9A CL8 CA0 CAM 119.518 3.000
R9A CAK CA0 CAM 119.408 3.000
R9A CA0 CAK CAJ 122.573 3.000
R9A CA0 CAK CAB 118.092 3.000
R9A CAJ CAK CAB 119.334 3.000
R9A CA0 CAM HAM 119.267 3.000
R9A CA0 CAM CAN 121.816 3.000
R9A HAM CAM CAN 118.916 3.000
R9A CAM CAN HAN 117.655 3.000
R9A CAM CAN NAA 121.733 3.000
R9A HAN CAN NAA 120.595 3.000
R9A CAN NAA CAB 118.903 3.000
R9A CAN NAA RU 133.215 3.000
R9A CAB NAA RU 107.882 3.000
R9A NAA CAB CAK 119.758 3.000
R9A NAA CAB CAC 119.768 3.000
R9A CAK CAB CAC 120.473 3.000
R9A NAA RU NBA 92.069 3.000
R9A NAA RU NCA 91.048 3.000
R9A NAA RU NAD 83.716 3.000
R9A NAA RU NCL 95.281 3.000
R9A NAA RU NBL 167.145 3.000
R9A NBA RU NCA 173.486 3.000
R9A NBA RU NAD 93.336 3.000
R9A NCA RU NAD 92.689 3.000
R9A NCL RU NBL 87.665 3.000
R9A NBA RU NCL 91.909 3.000
R9A NCA RU NCL 82.107 3.000
R9A NAD RU NCL 174.691 3.000
R9A NBA RU NBL 75.303 3.000
R9A NCA RU NBL 101.759 3.000
R9A NAD RU NBL 94.457 3.000
R9A RU NBA CBB 110.016 3.000
R9A RU NBA CBF 105.048 3.000
R9A CBB NBA CBF 104.120 3.000
R9A NBA CBB HBB 109.547 3.000
R9A NBA CBB HBB1 109.688 3.000
R9A NBA CBB CBC 111.093 3.000
R9A HBB CBB HBB1 109.336 3.000
R9A HBB CBB CBC 108.204 3.000
R9A HBB1 CBB CBC 108.939 3.000
R9A CBB CBC HBC 108.316 3.000
R9A CBB CBC HBC1 108.658 3.000
R9A CBB CBC CBD 114.482 3.000
R9A HBC CBC HBC1 108.138 3.000
R9A HBC CBC CBD 108.321 3.000
R9A HBC1 CBC CBD 108.757 3.000
R9A CBC CBD HBD 119.068 3.000
R9A CBC CBD HBD0 109.470 3.000
R9A CBC CBD CBE 121.274 3.000
R9A HBD CBD HBD0 107.900 3.000
R9A HBD CBD CBE 119.658 3.000
R9A HBD0 CBD CBE 109.470 3.000
R9A CBD CBE HBE0 109.470 3.000
R9A CBD CBE HBE 123.238 3.000
R9A CBD CBE CBF 114.198 3.000
R9A HBE0 CBE HBE 107.900 3.000
R9A HBE0 CBE CBF 109.470 3.000
R9A HBE CBE CBF 122.564 3.000
R9A NBA CBF HBF 108.575 3.000
R9A NBA CBF CBG 110.958 3.000
R9A NBA CBF CBE 104.212 3.000
R9A HBF CBF CBG 107.539 3.000
R9A HBF CBF CBE 108.302 3.000
R9A CBG CBF CBE 116.992 3.000
R9A CBF CBG HBG 105.516 3.000
R9A CBF CBG CBH 117.249 3.000
R9A CBF CBG NBL 112.183 3.000
R9A HBG CBG CBH 104.986 3.000
R9A HBG CBG NBL 107.519 3.000
R9A CBH CBG NBL 108.683 3.000
R9A CBG CBH HBH 109.792 3.000
R9A CBG CBH HBH1 109.792 3.000
R9A CBG CBH CBI 104.368 3.000
R9A HBH CBH HBH1 112.067 3.000
R9A HBH CBH CBI 110.223 3.000
R9A HBH1 CBH CBI 110.321 3.000
R9A CBH CBI HBI 109.372 3.000
R9A CBH CBI HBI1 109.598 3.000
R9A CBH CBI CBJ 108.559 3.000
R9A HBI CBI HBI1 109.864 3.000
R9A HBI CBI CBJ 109.642 3.000
R9A HBI1 CBI CBJ 109.784 3.000
R9A CBI CBJ HBJ 108.928 3.000
R9A CBI CBJ HBJ1 109.109 3.000
R9A CBI CBJ CBK 112.544 3.000
R9A HBJ CBJ HBJ1 108.358 3.000
R9A HBJ CBJ CBK 108.801 3.000
R9A HBJ1 CBJ CBK 109.016 3.000
R9A CBJ CBK HBK1 105.861 3.000
R9A CBJ CBK HBK 109.649 3.000
R9A CBJ CBK NBL 111.466 3.000
R9A HBK1 CBK HBK 109.689 3.000
R9A HBK1 CBK NBL 107.829 3.000
R9A HBK CBK NBL 112.129 3.000
R9A CBG NBL RU 104.981 3.000
R9A CBG NBL CBK 108.036 3.000
R9A RU NBL CBK 112.495 3.000
R9A RU NCA CCB 114.817 3.000
R9A RU NCA CCF 108.035 3.000
R9A CCB NCA CCF 109.494 3.000
R9A NCA CCB HCB 111.210 3.000
R9A NCA CCB HCB1 112.706 3.000
R9A NCA CCB CCC 108.345 3.000
R9A HCB CCB HCB1 109.805 3.000
R9A HCB CCB CCC 108.487 3.000
R9A HCB1 CCB CCC 106.064 3.000
R9A CCB CCC HCC 109.033 3.000
R9A CCB CCC HCC1 109.023 3.000
R9A CCB CCC CCD 109.938 3.000
R9A HCC CCC HCC1 110.127 3.000
R9A HCC CCC CCD 109.326 3.000
R9A HCC1 CCC CCD 109.382 3.000
R9A CCC CCD HCD 109.529 3.000
R9A CCC CCD HCD1 109.393 3.000
R9A CCC CCD CCE 108.289 3.000
R9A HCD CCD HCD1 110.330 3.000
R9A HCD CCD CCE 109.684 3.000
R9A HCD1 CCD CCE 109.583 3.000
R9A CCD CCE HCE1 109.969 3.000
R9A CCD CCE HCE 110.331 3.000
R9A CCD CCE CCF 105.272 3.000
R9A HCE1 CCE HCE 111.561 3.000
R9A HCE1 CCE CCF 109.592 3.000
R9A HCE CCE CCF 109.926 3.000
R9A NCA CCF HCF 108.271 3.000
R9A NCA CCF CCG 109.311 3.000
R9A NCA CCF CCE 108.847 3.000
R9A HCF CCF CCG 106.738 3.000
R9A HCF CCF CCE 107.036 3.000
R9A CCG CCF CCE 116.349 3.000
R9A CCF CCG HCG 107.960 3.000
R9A CCF CCG CCH 114.977 3.000
R9A CCF CCG NCL 105.098 3.000
R9A HCG CCG CCH 109.052 3.000
R9A HCG CCG NCL 110.545 3.000
R9A CCH CCG NCL 109.139 3.000
R9A CCG CCH HCH 110.040 3.000
R9A CCG CCH CCI 106.539 3.000
R9A HCH CCH CCI 109.664 3.000
R9A CCH CCI HCI 109.336 3.000
R9A CCH CCI CCJ 108.851 3.000
R9A HCI CCI CCJ 109.491 3.000
R9A CCI CCJ HCJ 109.225 3.000
R9A CCI CCJ HCJ1 109.314 3.000
R9A CCI CCJ CCK 110.577 3.000
R9A HCJ CCJ HCJ1 109.346 3.000
R9A HCJ CCJ CCK 109.096 3.000
R9A HCJ1 CCJ CCK 109.265 3.000
R9A CCJ CCK HCK1 107.969 3.000
R9A CCJ CCK HCK 109.722 3.000
R9A CCJ CCK NCL 109.901 3.000
R9A HCK1 CCK HCK 107.789 3.000
R9A HCK1 CCK NCL 109.173 3.000
R9A HCK CCK NCL 112.173 3.000
R9A CCG NCL RU 105.141 3.000
R9A CCG NCL CCK 109.300 3.000
R9A RU NCL CCK 110.131 3.000
R9A RU NAD CAC 107.879 3.000
R9A RU NAD CAE 133.082 3.000
R9A CAC NAD CAE 119.039 3.000
R9A NAD CAC CAB 119.992 3.000
R9A NAD CAC CAH 119.503 3.000
R9A CAB CAC CAH 120.498 3.000
R9A NAD CAE HAE 120.034 3.000
R9A NAD CAE CAF 121.788 3.000
R9A HAE CAE CAF 118.164 3.000
R9A CAE CAF HAF 118.970 3.000
R9A CAE CAF CAG 121.708 3.000
R9A HAF CAF CAG 119.321 3.000
R9A CAF CAG HAG 120.345 3.000
R9A CAF CAG CAH 119.281 3.000
R9A HAG CAG CAH 120.374 3.000
R9A CAG CAH CAI 122.026 3.000
R9A CAG CAH CAC 118.431 3.000
R9A CAI CAH CAC 119.542 3.000
R9A CAH CAI HAI 120.099 3.000
R9A CAH CAI CAJ 119.868 3.000
R9A HAI CAI CAJ 120.033 3.000
R9A CAI CAJ HAJ 118.891 3.000
R9A CAI CAJ CAK 120.113 3.000
R9A HAJ CAJ CAK 120.996 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
R9A var_1 HM11 CM1 NNG CNE 179.934 20.000 3
R9A var_2 CM1 NNG CM2 HM23 -120.038 20.000 3
R9A var_3 CM1 NNG CNE CND 180.000 20.000 3
R9A CONST_1 NNG CNE CNF CNA 179.673 0.000 0
R9A CONST_2 NNG CNE CND CNC 180.000 0.000 0
R9A CONST_3 CNE CND CNC CNB 0.101 0.000 0
R9A CONST_4 CND CNC CNB CNA -0.105 0.000 0
R9A CONST_5 CNC CNB CNA OL5 180.000 0.000 0
R9A CONST_6 CNB CNA CNF CNE 0.526 0.000 0
R9A var_4 CNB CNA OL5 CL4 0.052 20.000 3
R9A var_5 CNA OL5 CL4 CL3 179.966 20.000 3
R9A var_6 OL5 CL4 CL3 CL2 180.000 20.000 3
R9A var_7 CL4 CL3 CL2 CL1 -179.966 20.000 3
R9A var_8 CL3 CL2 CL1 CL0 180.000 20.000 3
R9A var_9 CL2 CL1 CL0 CL5 179.966 20.000 3
R9A var_10 CL1 CL0 CL5 CL6 -179.972 20.000 3
R9A var_11 CL0 CL5 CL6 CL7 -179.972 20.000 3
R9A var_12 CL5 CL6 CL7 CL8 180.000 20.000 3
R9A var_13 CL6 CL7 CL8 CA0 179.956 20.000 3
R9A var_14 CL7 CL8 CA0 CAM -84.391 20.000 2
R9A CONST_7 CL8 CA0 CAK CAJ -0.497 0.000 0
R9A CONST_8 CA0 CAK CAJ CAI -177.102 0.000 0
R9A CONST_9 CA0 CAK CAB NAA -2.729 0.000 0
R9A CONST_10 CL8 CA0 CAM CAN -178.383 0.000 0
R9A CONST_11 CA0 CAM CAN NAA 1.289 0.000 0
R9A CONST_12 CAM CAN NAA RU 174.545 0.000 0
R9A CONST_13 CAN NAA CAB CAK 6.134 0.000 0
R9A CONST_14 NAA CAB CAC NAD 0.485 0.000 0
R9A CONST_15 CAN NAA RU NAD 172.764 0.000 0
R9A var_15 NAA RU NCL CCG 65.002 20.000 3
R9A var_16 NAA RU NBL CBG -35.593 20.000 3
R9A var_17 NAA RU NBA CBF -131.076 20.000 3
R9A var_18 RU NBA CBB CBC -167.372 20.000 3
R9A var_19 NBA CBB CBC CBD 6.135 20.000 3
R9A var_20 CBB CBC CBD CBE 24.280 20.000 3
R9A var_21 CBC CBD CBE CBF -0.103 20.000 3
R9A var_22 RU NBA CBF CBG -37.839 20.000 3
R9A var_23 NBA CBF CBE CBD -50.979 20.000 3
R9A var_24 NBA CBF CBG NBL -0.369 20.000 3
R9A var_25 CBF CBG CBH CBI -161.326 20.000 3
R9A var_26 CBG CBH CBI CBJ -60.260 20.000 3
R9A var_27 CBH CBI CBJ CBK 52.564 20.000 3
R9A var_28 CBI CBJ CBK NBL -51.550 20.000 3
R9A var_29 CBF CBG NBL RU 38.516 20.000 3
R9A var_30 CBG NBL CBK CBJ 58.162 20.000 3
R9A var_31 NAA RU NCA CCF -101.421 20.000 3
R9A var_32 RU NCA CCB CCC -175.150 20.000 3
R9A var_33 NCA CCB CCC CCD -58.375 20.000 3
R9A var_34 CCB CCC CCD CCE 57.785 20.000 3
R9A var_35 CCC CCD CCE CCF -60.355 20.000 3
R9A var_36 RU NCA CCF CCG 36.977 20.000 3
R9A var_37 NCA CCF CCE CCD 65.801 20.000 3
R9A var_38 NCA CCF CCG NCL -60.153 20.000 3
R9A var_39 CCF CCG CCH CCI -177.467 20.000 3
R9A var_40 CCG CCH CCI CCJ -59.355 20.000 3
R9A var_41 CCH CCI CCJ CCK 56.024 20.000 3
R9A var_42 CCI CCJ CCK NCL -56.809 20.000 3
R9A var_43 CCF CCG NCL RU 51.185 20.000 3
R9A var_44 CCG NCL CCK CCJ 61.191 20.000 3
R9A CONST_16 NAA RU NAD CAE -172.410 0.000 0
R9A CONST_17 RU NAD CAC CAB -6.613 0.000 0
R9A CONST_18 NAD CAC CAH CAG 2.809 0.000 0
R9A CONST_19 RU NAD CAE CAF -175.043 0.000 0
R9A CONST_20 NAD CAE CAF CAG -1.326 0.000 0
R9A CONST_21 CAE CAF CAG CAH -1.780 0.000 0
R9A CONST_22 CAF CAG CAH CAI -179.086 0.000 0
R9A CONST_23 CAG CAH CAI CAJ 176.623 0.000 0
R9A CONST_24 CAH CAI CAJ CAK -0.063 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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
R9A chir_01 NCL RU CCK CCG negativ
. . . . .
R9A chir_02 CCG NCL CCH CCF positiv
. . . . .
R9A chir_03 CCF CCG CCE NCA negativ
. . . . .
R9A chir_04 NCA RU CCF CCB positiv
. . . . .
R9A chir_05 NBL RU CBK CBG negativ
. . . . .
R9A chir_06 CBG NBL CBH CBF positiv
. . . . .
R9A chir_07 CBF CBG CBE NBA positiv
. . . . .
R9A chir_08 NBA RU CBF CBB negativ
. . . . .
R9A chir_09 RU NAA NBL NCA cross4
NCL NBA NAD . .
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
R9A plan-1 NNG 0.020
R9A plan-1 CM2 0.020
R9A plan-1 CM1 0.020
R9A plan-1 CNE 0.020
R9A plan-2 CNE 0.020
R9A plan-2 NNG 0.020
R9A plan-2 CNF 0.020
R9A plan-2 CND 0.020
R9A plan-2 CNA 0.020
R9A plan-2 CNB 0.020
R9A plan-2 CNC 0.020
R9A plan-2 HNF 0.020
R9A plan-2 OL5 0.020
R9A plan-2 HNB 0.020
R9A plan-2 HNC 0.020
R9A plan-2 HND 0.020
R9A plan-3 CAK 0.020
R9A plan-3 CAJ 0.020
R9A plan-3 CAB 0.020
R9A plan-3 CA0 0.020
R9A plan-3 NAA 0.020
R9A plan-3 CAN 0.020
R9A plan-3 CAM 0.020
R9A plan-3 CAI 0.020
R9A plan-3 HAJ 0.020
R9A plan-3 CAC 0.020
R9A plan-3 CAH 0.020
R9A plan-3 NAD 0.020
R9A plan-3 CAG 0.020
R9A plan-3 CAF 0.020
R9A plan-3 CAE 0.020
R9A plan-3 CL8 0.020
R9A plan-3 HAI 0.020
R9A plan-3 HAG 0.020
R9A plan-3 HAF 0.020
R9A plan-3 HAE 0.020
R9A plan-3 RU 0.020
R9A plan-3 HAN 0.020
R9A plan-3 HAM 0.020
R9A plan-4 CCI 0.020
R9A plan-4 CCJ 0.020
R9A plan-4 CCH 0.020
R9A plan-4 HCI 0.020
R9A plan-4 HCH 0.020
R9A plan-5 CCH 0.020
R9A plan-5 CCI 0.020
R9A plan-5 CCG 0.020
R9A plan-5 HCH 0.020
R9A plan-5 HCI 0.020
# ------------------------------------------------------
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