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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
R7U R7U 'RUTHENIUM WIRE, 7 CARBON LINKER ' non-polymer 121 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_R7U
#
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
R7U CM1 C CH3 0.000 0.105 0.074 -0.051
R7U HM13 H H 0.000 -0.377 -0.070 -1.017
R7U HM12 H H 0.000 -0.369 0.903 0.473
R7U HM11 H H 0.000 1.161 0.292 -0.199
R7U NNG N N 0.000 -0.032 -1.140 0.743
R7U CM2 C CH3 0.000 1.152 -1.875 1.215
R7U HM21 H H 0.000 2.056 -1.367 0.877
R7U HM22 H H 0.000 1.145 -1.916 2.306
R7U HM23 H H 0.000 1.135 -2.890 0.814
R7U CNE C CR6 0.000 -1.314 -1.605 1.053
R7U CND C CR16 0.000 -1.450 -2.755 1.798
R7U HND H H 0.000 -0.566 -3.278 2.132
R7U CNC C CR16 0.000 -2.682 -3.247 2.124
R7U HNC H H 0.000 -2.706 -4.154 2.712
R7U CNB C CR16 0.000 -3.875 -2.709 1.780
R7U HNB H H 0.000 -4.812 -3.155 2.081
R7U CNA C CR6 0.000 -3.825 -1.576 1.036
R7U CNF C CR16 0.000 -2.556 -1.052 0.700
R7U HNF H H 0.000 -2.540 -0.143 0.117
R7U OL5 O O2 0.000 -4.955 -0.942 0.634
R7U CL4 C CH2 0.000 -6.093 -1.662 1.107
R7U HL71 H H 0.000 -6.092 -1.705 2.197
R7U HL72 H H 0.000 -6.097 -2.675 0.705
R7U CL3 C CH2 0.000 -7.337 -0.915 0.626
R7U HL61 H H 0.000 -7.378 -0.873 -0.463
R7U HL62 H H 0.000 -7.373 0.097 1.029
R7U CL2 C CH2 0.000 -8.525 -1.717 1.151
R7U HL51 H H 0.000 -8.488 -1.755 2.240
R7U HL52 H H 0.000 -8.487 -2.730 0.751
R7U CL1 C CH2 0.000 -9.814 -1.045 0.710
R7U HL41 H H 0.000 -9.885 -0.998 -0.377
R7U HL42 H H 0.000 -9.899 -0.039 1.122
R7U CL0 C CH2 0.000 -10.941 -1.918 1.259
R7U HL31 H H 0.000 -10.898 -1.969 2.346
R7U HL32 H H 0.000 -10.887 -2.925 0.847
R7U CL5 C CH2 0.000 -12.243 -1.265 0.832
R7U HL21 H H 0.000 -12.291 -1.227 -0.256
R7U HL22 H H 0.000 -12.290 -0.253 1.232
R7U CL6 C CH2 0.000 -13.418 -2.081 1.367
R7U HL11 H H 0.000 -13.407 -2.082 2.457
R7U HL12 H H 0.000 -13.356 -3.107 1.003
R7U CA0 C CR6 0.000 -14.685 -1.452 0.879
R7U CAK C CR66 0.000 -15.456 -1.804 -0.210
R7U CAM C CR16 0.000 -15.301 -0.497 1.684
R7U HAM H H 0.000 -14.982 -0.387 2.713
R7U CAN C CR16 0.000 -16.281 0.291 1.212
R7U HAN H H 0.000 -16.405 1.247 1.703
R7U NAA N NR6 0.000 -17.139 0.025 0.186
R7U CAB C CR66 0.000 -16.672 -1.034 -0.603
R7U RU RU RU 0.000 -19.040 0.557 -0.322
R7U NBA N NT 0.000 -19.968 -0.977 0.728
R7U CBB C CH2 0.000 -19.224 -1.641 1.724
R7U HBK H H 0.000 -18.569 -0.929 2.220
R7U HBB1 H H 0.000 -18.624 -2.423 1.264
R7U CBC C CH2 0.000 -20.160 -2.252 2.733
R7U HBJ H H 0.000 -20.161 -1.565 3.583
R7U HBC1 H H 0.000 -19.695 -3.196 3.029
R7U CBD C CH2 0.000 -21.558 -2.502 2.296
R7U HBI H H 0.000 -22.125 -2.311 3.209
R7U HBD0 H H 0.000 -21.550 -3.575 2.091
R7U CBE C CH2 0.000 -22.113 -1.872 1.298
R7U HBE0 H H 0.000 -23.122 -1.637 1.520
R7U HBH H H 0.000 -22.075 -2.460 0.418
R7U CBF C CH1 0.000 -21.350 -0.626 1.092
R7U HBF H H 0.000 -21.310 -0.109 2.054
R7U CBG C CH1 0.000 -21.932 0.311 0.116
R7U HBG H H 0.000 -21.873 1.282 0.650
R7U CBH C CH2 0.000 -23.400 0.219 -0.236
R7U HBE H H 0.000 -24.009 0.014 0.636
R7U HBH1 H H 0.000 -23.585 -0.537 -0.989
R7U CBI C CH2 0.000 -23.757 1.606 -0.799
R7U HBD H H 0.000 -23.527 2.387 -0.078
R7U HBI1 H H 0.000 -24.811 1.657 -1.063
R7U CBJ C CH2 0.000 -22.923 1.798 -2.029
R7U HBC H H 0.000 -23.136 2.789 -2.439
R7U HBJ1 H H 0.000 -23.205 1.035 -2.759
R7U CBK C CH2 0.000 -21.444 1.683 -1.721
R7U HBK1 H H 0.000 -21.183 2.581 -1.131
R7U HBB H H 0.000 -20.924 1.721 -2.697
R7U NBL N NT 0.000 -21.045 0.519 -1.016
R7U NCA N NT 0.000 -18.315 2.201 -1.352
R7U CCB C CH2 0.000 -18.627 2.311 -2.722
R7U HCK H H 0.000 -19.688 2.540 -2.856
R7U HCB1 H H 0.000 -18.388 1.382 -3.246
R7U CCC C CH2 0.000 -17.780 3.455 -3.293
R7U HCJ H H 0.000 -18.119 3.642 -4.306
R7U HCC1 H H 0.000 -16.748 3.120 -3.314
R7U CCD C CH2 0.000 -17.882 4.733 -2.478
R7U HCI H H 0.000 -18.896 5.121 -2.539
R7U HCD1 H H 0.000 -17.188 5.471 -2.874
R7U CCE C CH2 0.000 -17.536 4.436 -1.024
R7U HCE1 H H 0.000 -17.597 5.312 -0.392
R7U HCH H H 0.000 -16.563 3.978 -0.910
R7U CCF C CH1 0.000 -18.614 3.444 -0.623
R7U HCF H H 0.000 -19.609 3.826 -0.917
R7U CCG C CH1 0.000 -18.577 3.199 0.843
R7U HCG H H 0.000 -17.559 2.847 1.036
R7U CCH C C1 0.000 -18.746 4.399 1.763
R7U HCE H H 0.000 -18.997 5.400 1.424
R7U CCI C C1 0.000 -18.516 4.016 3.232
R7U HCD H H 0.000 -17.900 4.562 3.944
R7U CCJ C CH2 0.000 -19.288 2.758 3.517
R7U HCC H H 0.000 -20.343 3.026 3.576
R7U HCJ1 H H 0.000 -18.956 2.382 4.485
R7U CCK C CH2 0.000 -19.094 1.676 2.454
R7U HCK1 H H 0.000 -19.711 0.838 2.765
R7U HCB H H 0.000 -18.046 1.393 2.505
R7U NCL N NT 0.000 -19.423 2.040 1.119
R7U NAD N NR6 0.000 -18.628 -0.743 -1.861
R7U CAC C CR66 0.000 -17.400 -1.380 -1.650
R7U CAE C CR16 0.000 -19.271 -1.157 -3.021
R7U HAE H H 0.000 -20.280 -0.804 -3.192
R7U CAF C CR16 0.000 -18.720 -1.972 -3.952
R7U HAF H H 0.000 -19.216 -2.063 -4.910
R7U CAG C CR16 0.000 -17.550 -2.700 -3.746
R7U HAG H H 0.000 -17.186 -3.429 -4.453
R7U CAH C CR66 0.000 -16.899 -2.416 -2.573
R7U CAI C CR16 0.000 -15.656 -3.066 -2.267
R7U HAI H H 0.000 -15.254 -3.792 -2.959
R7U CAJ C CR16 0.000 -14.984 -2.790 -1.142
R7U HAJ H H 0.000 -14.068 -3.321 -0.931
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
R7U CM1 n/a NNG START
R7U HM13 CM1 . .
R7U HM12 CM1 . .
R7U HM11 CM1 . .
R7U NNG CM1 CNE .
R7U CM2 NNG HM23 .
R7U HM21 CM2 . .
R7U HM22 CM2 . .
R7U HM23 CM2 . .
R7U CNE NNG CND .
R7U CND CNE CNC .
R7U HND CND . .
R7U CNC CND CNB .
R7U HNC CNC . .
R7U CNB CNC CNA .
R7U HNB CNB . .
R7U CNA CNB OL5 .
R7U CNF CNA HNF .
R7U HNF CNF . .
R7U OL5 CNA CL4 .
R7U CL4 OL5 CL3 .
R7U HL71 CL4 . .
R7U HL72 CL4 . .
R7U CL3 CL4 CL2 .
R7U HL61 CL3 . .
R7U HL62 CL3 . .
R7U CL2 CL3 CL1 .
R7U HL51 CL2 . .
R7U HL52 CL2 . .
R7U CL1 CL2 CL0 .
R7U HL41 CL1 . .
R7U HL42 CL1 . .
R7U CL0 CL1 CL5 .
R7U HL31 CL0 . .
R7U HL32 CL0 . .
R7U CL5 CL0 CL6 .
R7U HL21 CL5 . .
R7U HL22 CL5 . .
R7U CL6 CL5 CA0 .
R7U HL11 CL6 . .
R7U HL12 CL6 . .
R7U CA0 CL6 CAM .
R7U CAK CA0 . .
R7U CAM CA0 CAN .
R7U HAM CAM . .
R7U CAN CAM NAA .
R7U HAN CAN . .
R7U NAA CAN RU .
R7U CAB NAA . .
R7U RU NAA NAD .
R7U NBA RU CBF .
R7U CBB NBA CBC .
R7U HBK CBB . .
R7U HBB1 CBB . .
R7U CBC CBB CBD .
R7U HBJ CBC . .
R7U HBC1 CBC . .
R7U CBD CBC CBE .
R7U HBI CBD . .
R7U HBD0 CBD . .
R7U CBE CBD HBH .
R7U HBE0 CBE . .
R7U HBH CBE . .
R7U CBF NBA CBG .
R7U HBF CBF . .
R7U CBG CBF NBL .
R7U HBG CBG . .
R7U CBH CBG CBI .
R7U HBE CBH . .
R7U HBH1 CBH . .
R7U CBI CBH CBJ .
R7U HBD CBI . .
R7U HBI1 CBI . .
R7U CBJ CBI CBK .
R7U HBC CBJ . .
R7U HBJ1 CBJ . .
R7U CBK CBJ HBB .
R7U HBK1 CBK . .
R7U HBB CBK . .
R7U NBL CBG . .
R7U NCA RU CCF .
R7U CCB NCA CCC .
R7U HCK CCB . .
R7U HCB1 CCB . .
R7U CCC CCB CCD .
R7U HCJ CCC . .
R7U HCC1 CCC . .
R7U CCD CCC CCE .
R7U HCI CCD . .
R7U HCD1 CCD . .
R7U CCE CCD HCH .
R7U HCE1 CCE . .
R7U HCH CCE . .
R7U CCF NCA CCG .
R7U HCF CCF . .
R7U CCG CCF NCL .
R7U HCG CCG . .
R7U CCH CCG CCI .
R7U HCE CCH . .
R7U CCI CCH CCJ .
R7U HCD CCI . .
R7U CCJ CCI CCK .
R7U HCC CCJ . .
R7U HCJ1 CCJ . .
R7U CCK CCJ HCB .
R7U HCK1 CCK . .
R7U HCB CCK . .
R7U NCL CCG . .
R7U NAD RU CAE .
R7U CAC NAD . .
R7U CAE NAD CAF .
R7U HAE CAE . .
R7U CAF CAE CAG .
R7U HAF CAF . .
R7U CAG CAF CAH .
R7U HAG CAG . .
R7U CAH CAG CAI .
R7U CAI CAH CAJ .
R7U HAI CAI . .
R7U CAJ CAI HAJ .
R7U HAJ CAJ . END
R7U CNE CNF . ADD
R7U CAK CAJ . ADD
R7U CAK CAB . ADD
R7U CAB CAC . ADD
R7U CAC CAH . ADD
R7U RU NCL . ADD
R7U RU NBL . ADD
R7U NCL CCK . ADD
R7U CCF CCE . ADD
R7U NBL CBK . ADD
R7U 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
R7U CM2 NNG single 1.465 0.020
R7U HM23 CM2 single 1.091 0.020
R7U HM22 CM2 single 1.090 0.020
R7U HM21 CM2 single 1.090 0.020
R7U NNG CM1 single 1.465 0.020
R7U CNE NNG single 1.397 0.020
R7U HM13 CM1 single 1.090 0.020
R7U HM12 CM1 single 1.091 0.020
R7U HM11 CM1 single 1.090 0.020
R7U CNE CNF single 1.387 0.020
R7U CND CNE double 1.390 0.020
R7U CNF CNA double 1.387 0.020
R7U HNF CNF single 1.079 0.020
R7U CNA CNB single 1.387 0.020
R7U OL5 CNA single 1.359 0.020
R7U CNB CNC double 1.382 0.020
R7U HNB CNB single 1.080 0.020
R7U CNC CND single 1.381 0.020
R7U HNC CNC single 1.081 0.020
R7U HND CND single 1.081 0.020
R7U CL4 OL5 single 1.429 0.020
R7U CL3 CL4 single 1.530 0.020
R7U HL71 CL4 single 1.090 0.020
R7U HL72 CL4 single 1.090 0.020
R7U CL2 CL3 single 1.529 0.020
R7U HL61 CL3 single 1.090 0.020
R7U HL62 CL3 single 1.090 0.020
R7U CL1 CL2 single 1.530 0.020
R7U HL51 CL2 single 1.090 0.020
R7U HL52 CL2 single 1.090 0.020
R7U CL0 CL1 single 1.530 0.020
R7U HL41 CL1 single 1.090 0.020
R7U HL42 CL1 single 1.090 0.020
R7U CAK CAJ single 1.459 0.020
R7U CAK CAB single 1.470 0.020
R7U CAK CA0 double 1.389 0.020
R7U CAJ CAI double 1.355 0.020
R7U HAJ CAJ single 1.080 0.020
R7U CAB CAC double 1.322 0.020
R7U CAB NAA single 1.400 0.020
R7U CAC CAH single 1.468 0.020
R7U CAC NAD single 1.394 0.020
R7U CAI CAH single 1.457 0.020
R7U CAH CAG double 1.388 0.020
R7U CAM CA0 single 1.410 0.020
R7U CA0 CL6 single 1.505 0.020
R7U HAI CAI single 1.081 0.020
R7U CAG CAF single 1.410 0.020
R7U HAG CAG single 1.079 0.020
R7U CAF CAE double 1.347 0.020
R7U HAF CAF single 1.083 0.020
R7U CAE NAD single 1.388 0.020
R7U HAE CAE single 1.083 0.020
R7U NAD RU single 2.038 0.020
R7U NAA CAN single 1.385 0.020
R7U RU NAA single 2.035 0.020
R7U CAN CAM double 1.347 0.020
R7U HAN CAN single 1.081 0.020
R7U HAM CAM single 1.084 0.020
R7U RU NCL single 2.116 0.020
R7U NCA RU single 2.102 0.020
R7U RU NBL single 2.124 0.020
R7U NBA RU single 2.117 0.020
R7U NCL CCK single 1.451 0.020
R7U NCL CCG single 1.493 0.020
R7U CCK CCJ single 1.538 0.020
R7U HCB CCK single 1.086 0.020
R7U HCK1 CCK single 1.088 0.020
R7U CCJ CCI single 1.531 0.020
R7U HCC CCJ single 1.090 0.020
R7U HCJ1 CCJ single 1.089 0.020
R7U CCI CCH double 1.539 0.020
R7U HCD CCI single 1.089 0.020
R7U CCH CCG single 1.521 0.020
R7U CCG CCF single 1.508 0.020
R7U HCG CCG single 1.094 0.020
R7U HCE CCH single 1.087 0.020
R7U CCF CCE single 1.523 0.020
R7U CCF NCA single 1.473 0.020
R7U HCF CCF single 1.105 0.020
R7U CCE CCD single 1.544 0.020
R7U HCH CCE single 1.082 0.020
R7U HCE1 CCE single 1.083 0.020
R7U CCD CCC single 1.536 0.020
R7U HCI CCD single 1.089 0.020
R7U HCD1 CCD single 1.088 0.020
R7U CCC CCB single 1.549 0.020
R7U HCJ CCC single 1.085 0.020
R7U HCC1 CCC single 1.085 0.020
R7U CCB NCA single 1.443 0.020
R7U HCK CCB single 1.076 0.020
R7U HCB1 CCB single 1.093 0.020
R7U NBL CBK single 1.441 0.020
R7U NBL CBG single 1.483 0.020
R7U CBK CBJ single 1.533 0.020
R7U HBB CBK single 1.106 0.020
R7U HBK1 CBK single 1.084 0.020
R7U CL5 CL0 single 1.529 0.020
R7U HL31 CL0 single 1.090 0.020
R7U HL32 CL0 single 1.089 0.020
R7U CBJ CBI single 1.529 0.020
R7U HBC CBJ single 1.094 0.020
R7U HBJ1 CBJ single 1.093 0.020
R7U CBI CBH single 1.544 0.020
R7U HBD CBI single 1.087 0.020
R7U HBI1 CBI single 1.088 0.020
R7U CL6 CL5 single 1.530 0.020
R7U HL11 CL6 single 1.090 0.020
R7U HL12 CL6 single 1.090 0.020
R7U HL21 CL5 single 1.090 0.020
R7U HL22 CL5 single 1.089 0.020
R7U CBH CBG single 1.520 0.020
R7U CBG CBF single 1.499 0.020
R7U HBG CBG single 1.110 0.020
R7U HBE CBH single 1.083 0.020
R7U HBH1 CBH single 1.083 0.020
R7U CBF CBE single 1.508 0.020
R7U CBF NBA single 1.486 0.020
R7U HBF CBF single 1.092 0.020
R7U CBE CBD single 1.326 0.020
R7U HBH CBE single 1.059 0.020
R7U CBD CBC single 1.503 0.020
R7U HBI CBD single 1.077 0.020
R7U CBC CBB single 1.530 0.020
R7U HBJ CBC single 1.094 0.020
R7U HBC1 CBC single 1.093 0.020
R7U CBB NBA single 1.440 0.020
R7U HBK CBB single 1.100 0.020
R7U HBB1 CBB single 1.087 0.020
R7U HBE0 CBE single 1.092 0.020
R7U 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
R7U HM13 CM1 HM12 109.472 3.000
R7U HM13 CM1 HM11 109.469 3.000
R7U HM12 CM1 HM11 109.441 3.000
R7U HM13 CM1 NNG 109.479 3.000
R7U HM12 CM1 NNG 109.488 3.000
R7U HM11 CM1 NNG 109.479 3.000
R7U CM1 NNG CM2 120.005 3.000
R7U CM1 NNG CNE 120.000 3.000
R7U CM2 NNG CNE 119.996 3.000
R7U NNG CM2 HM21 109.483 3.000
R7U NNG CM2 HM22 109.440 3.000
R7U NNG CM2 HM23 109.463 3.000
R7U HM21 CM2 HM22 109.503 3.000
R7U HM21 CM2 HM23 109.443 3.000
R7U HM22 CM2 HM23 109.495 3.000
R7U NNG CNE CND 120.048 3.000
R7U NNG CNE CNF 120.015 3.000
R7U CND CNE CNF 119.936 3.000
R7U CNE CND HND 119.956 3.000
R7U CNE CND CNC 120.012 3.000
R7U HND CND CNC 120.032 3.000
R7U CND CNC HNC 119.917 3.000
R7U CND CNC CNB 120.141 3.000
R7U HNC CNC CNB 119.943 3.000
R7U CNC CNB HNB 119.938 3.000
R7U CNC CNB CNA 120.103 3.000
R7U HNB CNB CNA 119.959 3.000
R7U CNB CNA CNF 119.948 3.000
R7U CNB CNA OL5 120.021 3.000
R7U CNF CNA OL5 120.030 3.000
R7U CNA CNF HNF 119.997 3.000
R7U CNA CNF CNE 119.858 3.000
R7U HNF CNF CNE 120.143 3.000
R7U CNA OL5 CL4 106.794 3.000
R7U OL5 CL4 HL71 109.452 3.000
R7U OL5 CL4 HL72 109.457 3.000
R7U OL5 CL4 CL3 109.482 3.000
R7U HL71 CL4 HL72 109.482 3.000
R7U HL71 CL4 CL3 109.503 3.000
R7U HL72 CL4 CL3 109.452 3.000
R7U CL4 CL3 HL61 109.454 3.000
R7U CL4 CL3 HL62 109.420 3.000
R7U CL4 CL3 CL2 109.481 3.000
R7U HL61 CL3 HL62 109.449 3.000
R7U HL61 CL3 CL2 109.514 3.000
R7U HL62 CL3 CL2 109.509 3.000
R7U CL3 CL2 HL51 109.514 3.000
R7U CL3 CL2 HL52 109.435 3.000
R7U CL3 CL2 CL1 109.481 3.000
R7U HL51 CL2 HL52 109.491 3.000
R7U HL51 CL2 CL1 109.454 3.000
R7U HL52 CL2 CL1 109.452 3.000
R7U CL2 CL1 HL41 109.454 3.000
R7U CL2 CL1 HL42 109.452 3.000
R7U CL2 CL1 CL0 109.495 3.000
R7U HL41 CL1 HL42 109.491 3.000
R7U HL41 CL1 CL0 109.479 3.000
R7U HL42 CL1 CL0 109.456 3.000
R7U CL1 CL0 HL31 109.439 3.000
R7U CL1 CL0 HL32 109.452 3.000
R7U CL1 CL0 CL5 109.462 3.000
R7U HL31 CL0 HL32 109.479 3.000
R7U HL31 CL0 CL5 109.492 3.000
R7U HL32 CL0 CL5 109.502 3.000
R7U CL0 CL5 HL21 109.492 3.000
R7U CL0 CL5 HL22 109.502 3.000
R7U CL0 CL5 CL6 109.462 3.000
R7U HL21 CL5 HL22 109.479 3.000
R7U HL21 CL5 CL6 109.439 3.000
R7U HL22 CL5 CL6 109.452 3.000
R7U CL5 CL6 HL11 109.439 3.000
R7U CL5 CL6 HL12 109.456 3.000
R7U CL5 CL6 CA0 109.490 3.000
R7U HL11 CL6 HL12 109.482 3.000
R7U HL11 CL6 CA0 109.496 3.000
R7U HL12 CL6 CA0 109.465 3.000
R7U CL6 CA0 CAK 121.210 3.000
R7U CL6 CA0 CAM 119.601 3.000
R7U CAK CA0 CAM 119.174 3.000
R7U CA0 CAK CAJ 122.428 3.000
R7U CA0 CAK CAB 118.093 3.000
R7U CAJ CAK CAB 119.479 3.000
R7U CA0 CAM HAM 119.271 3.000
R7U CA0 CAM CAN 121.836 3.000
R7U HAM CAM CAN 118.893 3.000
R7U CAM CAN HAN 117.029 3.000
R7U CAM CAN NAA 121.971 3.000
R7U HAN CAN NAA 120.890 3.000
R7U CAN NAA CAB 118.405 3.000
R7U CAN NAA RU 133.514 3.000
R7U CAB NAA RU 108.079 3.000
R7U NAA CAB CAK 120.060 3.000
R7U NAA CAB CAC 119.765 3.000
R7U CAK CAB CAC 120.172 3.000
R7U NAA RU NBA 94.296 3.000
R7U NAA RU NCA 90.958 3.000
R7U NAA RU NAD 83.517 3.000
R7U NAA RU NCL 96.175 3.000
R7U NAA RU NBL 166.559 3.000
R7U NBA RU NCA 174.493 3.000
R7U NBA RU NAD 90.562 3.000
R7U NCA RU NAD 91.670 3.000
R7U NCL RU NBL 91.988 3.000
R7U NBA RU NCL 95.026 3.000
R7U NCA RU NCL 82.753 3.000
R7U NAD RU NCL 174.411 3.000
R7U NBA RU NBL 74.310 3.000
R7U NCA RU NBL 100.676 3.000
R7U NAD RU NBL 89.387 3.000
R7U RU NBA CBB 112.065 3.000
R7U RU NBA CBF 106.074 3.000
R7U CBB NBA CBF 107.830 3.000
R7U NBA CBB HBK 109.105 3.000
R7U NBA CBB HBB1 111.516 3.000
R7U NBA CBB CBC 111.504 3.000
R7U HBK CBB HBB1 107.519 3.000
R7U HBK CBB CBC 107.732 3.000
R7U HBB1 CBB CBC 109.312 3.000
R7U CBB CBC HBJ 108.610 3.000
R7U CBB CBC HBC1 108.515 3.000
R7U CBB CBC CBD 113.898 3.000
R7U HBJ CBC HBC1 108.553 3.000
R7U HBJ CBC CBD 108.668 3.000
R7U HBC1 CBC CBD 108.481 3.000
R7U CBC CBD HBI 119.832 3.000
R7U CBC CBD HBD0 109.470 3.000
R7U CBC CBD CBE 119.751 3.000
R7U HBI CBD HBD0 107.900 3.000
R7U HBI CBD CBE 120.418 3.000
R7U HBD0 CBD CBE 109.470 3.000
R7U CBD CBE HBE0 109.470 3.000
R7U CBD CBE HBH 124.481 3.000
R7U CBD CBE CBF 112.207 3.000
R7U HBE0 CBE HBH 107.900 3.000
R7U HBE0 CBE CBF 109.470 3.000
R7U HBH CBE CBF 123.313 3.000
R7U NBA CBF HBF 111.363 3.000
R7U NBA CBF CBG 110.655 3.000
R7U NBA CBF CBE 104.268 3.000
R7U HBF CBF CBG 106.795 3.000
R7U HBF CBF CBE 106.712 3.000
R7U CBG CBF CBE 117.037 3.000
R7U CBF CBG HBG 105.597 3.000
R7U CBF CBG CBH 116.791 3.000
R7U CBF CBG NBL 111.175 3.000
R7U HBG CBG CBH 106.134 3.000
R7U HBG CBG NBL 106.808 3.000
R7U CBH CBG NBL 109.671 3.000
R7U CBG CBH HBE 109.991 3.000
R7U CBG CBH HBH1 109.824 3.000
R7U CBG CBH CBI 104.671 3.000
R7U HBE CBH HBH1 111.847 3.000
R7U HBE CBH CBI 110.222 3.000
R7U HBH1 CBH CBI 110.045 3.000
R7U CBH CBI HBD 109.699 3.000
R7U CBH CBI HBI1 109.651 3.000
R7U CBH CBI CBJ 107.791 3.000
R7U HBD CBI HBI1 110.133 3.000
R7U HBD CBI CBJ 109.806 3.000
R7U HBI1 CBI CBJ 109.723 3.000
R7U CBI CBJ HBC 109.002 3.000
R7U CBI CBJ HBJ1 109.034 3.000
R7U CBI CBJ CBK 112.365 3.000
R7U HBC CBJ HBJ1 108.327 3.000
R7U HBC CBJ CBK 109.008 3.000
R7U HBJ1 CBJ CBK 109.024 3.000
R7U CBJ CBK HBK1 109.883 3.000
R7U CBJ CBK HBB 105.034 3.000
R7U CBJ CBK NBL 112.346 3.000
R7U HBK1 CBK HBB 110.357 3.000
R7U HBK1 CBK NBL 111.799 3.000
R7U HBB CBK NBL 107.171 3.000
R7U CBG NBL RU 104.047 3.000
R7U CBG NBL CBK 108.207 3.000
R7U RU NBL CBK 111.785 3.000
R7U RU NCA CCB 114.819 3.000
R7U RU NCA CCF 108.337 3.000
R7U CCB NCA CCF 105.977 3.000
R7U NCA CCB HCK 112.763 3.000
R7U NCA CCB HCB1 109.996 3.000
R7U NCA CCB CCC 106.710 3.000
R7U HCK CCB HCB1 112.342 3.000
R7U HCK CCB CCC 110.086 3.000
R7U HCB1 CCB CCC 104.470 3.000
R7U CCB CCC HCJ 109.008 3.000
R7U CCB CCC HCC1 109.101 3.000
R7U CCB CCC CCD 108.939 3.000
R7U HCJ CCC HCC1 110.730 3.000
R7U HCJ CCC CCD 109.399 3.000
R7U HCC1 CCC CCD 109.635 3.000
R7U CCC CCD HCI 109.310 3.000
R7U CCC CCD HCD1 109.231 3.000
R7U CCC CCD CCE 108.931 3.000
R7U HCI CCD HCD1 109.988 3.000
R7U HCI CCD CCE 109.672 3.000
R7U HCD1 CCD CCE 109.689 3.000
R7U CCD CCE HCE1 110.042 3.000
R7U CCD CCE HCH 110.242 3.000
R7U CCD CCE CCF 105.701 3.000
R7U HCE1 CCE HCH 111.590 3.000
R7U HCE1 CCE CCF 109.498 3.000
R7U HCH CCE CCF 109.595 3.000
R7U NCA CCF HCF 108.038 3.000
R7U NCA CCF CCG 110.452 3.000
R7U NCA CCF CCE 107.662 3.000
R7U HCF CCF CCG 106.855 3.000
R7U HCF CCF CCE 106.569 3.000
R7U CCG CCF CCE 116.898 3.000
R7U CCF CCG HCG 108.265 3.000
R7U CCF CCG CCH 114.348 3.000
R7U CCF CCG NCL 106.629 3.000
R7U HCG CCG CCH 108.862 3.000
R7U HCG CCG NCL 109.662 3.000
R7U CCH CCG NCL 109.000 3.000
R7U CCG CCH HCE 109.990 3.000
R7U CCG CCH CCI 106.724 3.000
R7U HCE CCH CCI 109.589 3.000
R7U CCH CCI HCD 109.469 3.000
R7U CCH CCI CCJ 108.292 3.000
R7U HCD CCI CCJ 109.573 3.000
R7U CCI CCJ HCC 109.384 3.000
R7U CCI CCJ HCJ1 109.487 3.000
R7U CCI CCJ CCK 110.205 3.000
R7U HCC CCJ HCJ1 109.560 3.000
R7U HCC CCJ CCK 109.030 3.000
R7U HCJ1 CCJ CCK 109.159 3.000
R7U CCJ CCK HCK1 107.649 3.000
R7U CCJ CCK HCB 108.612 3.000
R7U CCJ CCK NCL 109.964 3.000
R7U HCK1 CCK HCB 107.245 3.000
R7U HCK1 CCK NCL 111.656 3.000
R7U HCB CCK NCL 111.567 3.000
R7U CCG NCL RU 105.102 3.000
R7U CCG NCL CCK 106.109 3.000
R7U RU NCL CCK 110.929 3.000
R7U RU NAD CAC 108.185 3.000
R7U RU NAD CAE 132.007 3.000
R7U CAC NAD CAE 119.804 3.000
R7U NAD CAC CAB 119.918 3.000
R7U NAD CAC CAH 119.219 3.000
R7U CAB CAC CAH 120.858 3.000
R7U NAD CAE HAE 119.421 3.000
R7U NAD CAE CAF 121.336 3.000
R7U HAE CAE CAF 119.243 3.000
R7U CAE CAF HAF 119.065 3.000
R7U CAE CAF CAG 121.661 3.000
R7U HAF CAF CAG 119.273 3.000
R7U CAF CAG HAG 120.169 3.000
R7U CAF CAG CAH 119.553 3.000
R7U HAG CAG CAH 120.278 3.000
R7U CAG CAH CAI 122.275 3.000
R7U CAG CAH CAC 118.368 3.000
R7U CAI CAH CAC 119.357 3.000
R7U CAH CAI HAI 120.146 3.000
R7U CAH CAI CAJ 119.924 3.000
R7U HAI CAI CAJ 119.930 3.000
R7U CAI CAJ HAJ 118.937 3.000
R7U CAI CAJ CAK 120.142 3.000
R7U HAJ CAJ CAK 120.921 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
R7U var_1 HM11 CM1 NNG CNE 180.000 20.000 3
R7U var_2 CM1 NNG CM2 HM23 -120.004 20.000 3
R7U var_3 CM1 NNG CNE CND 180.000 20.000 3
R7U CONST_1 NNG CNE CNF CNA 179.691 0.000 0
R7U CONST_2 NNG CNE CND CNC -179.966 0.000 0
R7U CONST_3 CNE CND CNC CNB -0.048 0.000 0
R7U CONST_4 CND CNC CNB CNA 0.034 0.000 0
R7U CONST_5 CNC CNB CNA OL5 179.980 0.000 0
R7U CONST_6 CNB CNA CNF CNE 0.591 0.000 0
R7U var_4 CNB CNA OL5 CL4 0.000 20.000 3
R7U var_5 CNA OL5 CL4 CL3 180.000 20.000 3
R7U var_6 OL5 CL4 CL3 CL2 180.000 20.000 3
R7U var_7 CL4 CL3 CL2 CL1 179.972 20.000 3
R7U var_8 CL3 CL2 CL1 CL0 -179.966 20.000 3
R7U var_9 CL2 CL1 CL0 CL5 -179.972 20.000 3
R7U var_10 CL1 CL0 CL5 CL6 179.972 20.000 3
R7U var_11 CL0 CL5 CL6 CA0 180.000 20.000 3
R7U var_12 CL5 CL6 CA0 CAM -83.630 20.000 2
R7U CONST_7 CL6 CA0 CAK CAJ -2.450 0.000 0
R7U CONST_8 CA0 CAK CAJ CAI -178.200 0.000 0
R7U CONST_9 CA0 CAK CAB NAA -0.086 0.000 0
R7U CONST_10 CL6 CA0 CAM CAN -178.744 0.000 0
R7U CONST_11 CA0 CAM CAN NAA 3.432 0.000 0
R7U CONST_12 CAM CAN NAA RU 173.003 0.000 0
R7U CONST_13 CAN NAA CAB CAK 5.824 0.000 0
R7U CONST_14 NAA CAB CAC NAD -1.184 0.000 0
R7U CONST_15 CAN NAA RU NAD 173.116 0.000 0
R7U var_13 NAA RU NCL CCG 65.226 20.000 3
R7U var_14 NAA RU NBL CBG 81.745 20.000 3
R7U var_15 NAA RU NBA CBF 140.322 20.000 3
R7U var_16 RU NBA CBB CBC 156.649 20.000 3
R7U var_17 NBA CBB CBC CBD 13.369 20.000 3
R7U var_18 CBB CBC CBD CBE -36.265 20.000 3
R7U var_19 CBC CBD CBE CBF -0.284 20.000 3
R7U var_20 RU NBA CBF CBG 35.746 20.000 3
R7U var_21 NBA CBF CBE CBD 55.431 20.000 3
R7U var_22 NBA CBF CBG NBL 4.990 20.000 3
R7U var_23 CBF CBG CBH CBI 162.728 20.000 3
R7U var_24 CBG CBH CBI CBJ 61.163 20.000 3
R7U var_25 CBH CBI CBJ CBK -53.848 20.000 3
R7U var_26 CBI CBJ CBK NBL 51.919 20.000 3
R7U var_27 CBF CBG NBL RU -42.936 20.000 3
R7U var_28 CBG NBL CBK CBJ -56.247 20.000 3
R7U var_29 NAA RU NCA CCF -100.376 20.000 3
R7U var_30 RU NCA CCB CCC -170.647 20.000 3
R7U var_31 NCA CCB CCC CCD -62.193 20.000 3
R7U var_32 CCB CCC CCD CCE 56.516 20.000 3
R7U var_33 CCC CCD CCE CCF -57.815 20.000 3
R7U var_34 RU NCA CCF CCG 33.471 20.000 3
R7U var_35 NCA CCF CCE CCD 66.363 20.000 3
R7U var_36 NCA CCF CCG NCL -56.553 20.000 3
R7U var_37 CCF CCG CCH CCI -174.330 20.000 3
R7U var_38 CCG CCH CCI CCJ -58.577 20.000 3
R7U var_39 CCH CCI CCJ CCK 55.526 20.000 3
R7U var_40 CCI CCJ CCK NCL -59.586 20.000 3
R7U var_41 CCF CCG NCL RU 49.207 20.000 3
R7U var_42 CCG NCL CCK CCJ 64.350 20.000 3
R7U CONST_16 NAA RU NAD CAE -174.857 0.000 0
R7U CONST_17 RU NAD CAC CAB -4.383 0.000 0
R7U CONST_18 NAD CAC CAH CAG 2.000 0.000 0
R7U CONST_19 RU NAD CAE CAF -177.258 0.000 0
R7U CONST_20 NAD CAE CAF CAG -0.000 0.000 0
R7U CONST_21 CAE CAF CAG CAH -0.936 0.000 0
R7U CONST_22 CAF CAG CAH CAI -179.980 0.000 0
R7U CONST_23 CAG CAH CAI CAJ 178.197 0.000 0
R7U CONST_24 CAH CAI CAJ CAK -0.642 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
R7U chir_01 NCL RU CCK CCG negativ
. . . . .
R7U chir_02 CCG NCL CCH CCF positiv
. . . . .
R7U chir_03 CCF CCG CCE NCA negativ
. . . . .
R7U chir_04 NCA RU CCF CCB positiv
. . . . .
R7U chir_05 NBL RU CBK CBG positiv
. . . . .
R7U chir_06 CBG NBL CBH CBF negativ
. . . . .
R7U chir_07 CBF CBG CBE NBA negativ
. . . . .
R7U chir_08 NBA RU CBF CBB positiv
. . . . .
R7U 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
R7U plan-1 NNG 0.020
R7U plan-1 CM2 0.020
R7U plan-1 CM1 0.020
R7U plan-1 CNE 0.020
R7U plan-2 CNE 0.020
R7U plan-2 NNG 0.020
R7U plan-2 CNF 0.020
R7U plan-2 CND 0.020
R7U plan-2 CNA 0.020
R7U plan-2 CNB 0.020
R7U plan-2 CNC 0.020
R7U plan-2 HNF 0.020
R7U plan-2 OL5 0.020
R7U plan-2 HNB 0.020
R7U plan-2 HNC 0.020
R7U plan-2 HND 0.020
R7U plan-3 CAK 0.020
R7U plan-3 CAJ 0.020
R7U plan-3 CAB 0.020
R7U plan-3 CA0 0.020
R7U plan-3 NAA 0.020
R7U plan-3 CAN 0.020
R7U plan-3 CAM 0.020
R7U plan-3 CAI 0.020
R7U plan-3 HAJ 0.020
R7U plan-3 CAC 0.020
R7U plan-3 CAH 0.020
R7U plan-3 NAD 0.020
R7U plan-3 CAG 0.020
R7U plan-3 CAF 0.020
R7U plan-3 CAE 0.020
R7U plan-3 CL6 0.020
R7U plan-3 HAI 0.020
R7U plan-3 HAG 0.020
R7U plan-3 HAF 0.020
R7U plan-3 HAE 0.020
R7U plan-3 RU 0.020
R7U plan-3 HAN 0.020
R7U plan-3 HAM 0.020
R7U plan-4 CCI 0.020
R7U plan-4 CCJ 0.020
R7U plan-4 CCH 0.020
R7U plan-4 HCD 0.020
R7U plan-4 HCE 0.020
R7U plan-5 CCH 0.020
R7U plan-5 CCI 0.020
R7U plan-5 CCG 0.020
R7U plan-5 HCE 0.020
R7U plan-5 HCD 0.020
# ------------------------------------------------------
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