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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
KYS KYS 'N-(4-{[(2-AMINOETHYL)AMINO]SULFONYL}' non-polymer 68 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KYS
#
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
KYS CL2 CL CL 0.000 28.477 28.023 -17.394
KYS RU1 RU RU 0.000 26.644 29.231 -18.100
KYS C5 C CH1 0.000 25.152 30.774 -18.445
KYS H5 H H 0.000 24.089 30.498 -18.470
KYS C10 C CH1 0.000 25.917 30.635 -19.595
KYS H10 H H 0.000 25.459 30.267 -20.524
KYS C9 C CH1 0.000 27.396 30.733 -19.477
KYS H9 H H 0.000 28.033 30.432 -20.320
KYS C8 C CH1 0.000 27.961 30.959 -18.232
KYS H8 H H 0.000 29.043 30.821 -18.100
KYS C7 C CH1 0.000 27.150 31.098 -17.108
KYS H7 H H 0.000 27.610 31.065 -16.110
KYS C6 C CH1 0.000 25.766 31.011 -17.217
KYS H6 H H 0.000 25.170 30.906 -16.300
KYS N27 N NH1 0.000 26.530 27.645 -19.508
KYS HN27 H H 0.000 27.283 27.282 -20.075
KYS C29 C CH2 0.000 25.142 27.184 -19.491
KYS H291 H H 0.000 25.027 26.289 -20.106
KYS H292 H H 0.000 24.473 27.965 -19.858
KYS C28 C CH2 0.000 24.792 26.852 -18.029
KYS H281 H H 0.000 25.235 25.883 -17.790
KYS H282 H H 0.000 23.705 26.783 -17.952
KYS N26 N NT 0.000 25.295 27.879 -17.074
KYS S30 S ST 0.000 25.766 27.123 -15.688
KYS O31 O OS 0.000 26.134 28.170 -14.712
KYS O32 O OS 0.000 26.898 26.189 -15.883
KYS C33 C CR6 0.000 24.477 26.293 -15.214
KYS C23 C CR16 0.000 23.536 26.869 -14.590
KYS H23 H H 0.000 23.621 27.924 -14.360
KYS C22 C CR16 0.000 22.424 26.194 -14.204
KYS H22 H H 0.000 21.661 26.735 -13.657
KYS C24 C CR16 0.000 24.312 24.970 -15.502
KYS H24 H H 0.000 25.086 24.443 -16.047
KYS C20 C CR16 0.000 23.197 24.305 -15.118
KYS H20 H H 0.000 23.084 23.252 -15.347
KYS C21 C CR6 0.000 22.228 24.961 -14.449
KYS N19 N NH1 0.000 21.075 24.376 -14.027
KYS HN19 H H 0.000 21.111 23.533 -13.473
KYS C39 C C 0.000 19.889 24.919 -14.347
KYS O41 O O 0.000 19.777 25.932 -15.038
KYS C40 C CH2 0.000 18.612 24.306 -13.798
KYS H401 H H 0.000 18.886 23.566 -13.043
KYS H402 H H 0.000 18.091 23.810 -14.620
KYS C45 C CH2 0.000 17.691 25.364 -13.170
KYS H451 H H 0.000 16.756 24.876 -12.887
KYS H452 H H 0.000 17.488 26.128 -13.923
KYS C46 C CH2 0.000 18.322 26.015 -11.937
KYS H461 H H 0.000 19.275 26.446 -12.250
KYS H462 H H 0.000 18.505 25.222 -11.209
KYS C47 C CH2 0.000 17.454 27.100 -11.303
KYS H471 H H 0.000 16.510 26.633 -11.016
KYS H472 H H 0.000 17.267 27.854 -12.070
KYS C48 C CH1 0.000 18.092 27.763 -10.076
KYS H48 H H 0.000 19.161 27.913 -10.284
KYS S52 S S2 0.000 17.947 26.757 -8.615
KYS C51 C CH2 0.000 18.542 28.150 -7.694
KYS H512 H H 0.000 19.615 28.286 -7.843
KYS H511 H H 0.000 18.336 28.029 -6.628
KYS C49 C CH1 0.000 17.483 29.119 -9.698
KYS H49 H H 0.000 17.897 29.921 -10.325
KYS C50 C CH1 0.000 17.796 29.368 -8.222
KYS H50 H H 0.000 18.391 30.283 -8.093
KYS N55 N NH1 0.000 16.488 29.512 -7.630
KYS HN55 H H 0.000 16.343 29.702 -6.649
KYS N53 N NH1 0.000 16.031 29.156 -9.707
KYS HN53 H H 0.000 15.481 29.032 -10.545
KYS C54 C C 0.000 15.490 29.370 -8.501
KYS O56 O O 0.000 14.294 29.446 -8.237
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
KYS CL2 n/a RU1 START
KYS RU1 CL2 N27 .
KYS C5 RU1 C6 .
KYS H5 C5 . .
KYS C10 C5 C9 .
KYS H10 C10 . .
KYS C9 C10 C8 .
KYS H9 C9 . .
KYS C8 C9 C7 .
KYS H8 C8 . .
KYS C7 C8 H7 .
KYS H7 C7 . .
KYS C6 C5 H6 .
KYS H6 C6 . .
KYS N27 RU1 C29 .
KYS HN27 N27 . .
KYS C29 N27 C28 .
KYS H291 C29 . .
KYS H292 C29 . .
KYS C28 C29 N26 .
KYS H281 C28 . .
KYS H282 C28 . .
KYS N26 C28 S30 .
KYS S30 N26 C33 .
KYS O31 S30 . .
KYS O32 S30 . .
KYS C33 S30 C24 .
KYS C23 C33 C22 .
KYS H23 C23 . .
KYS C22 C23 H22 .
KYS H22 C22 . .
KYS C24 C33 C20 .
KYS H24 C24 . .
KYS C20 C24 C21 .
KYS H20 C20 . .
KYS C21 C20 N19 .
KYS N19 C21 C39 .
KYS HN19 N19 . .
KYS C39 N19 C40 .
KYS O41 C39 . .
KYS C40 C39 C45 .
KYS H401 C40 . .
KYS H402 C40 . .
KYS C45 C40 C46 .
KYS H451 C45 . .
KYS H452 C45 . .
KYS C46 C45 C47 .
KYS H461 C46 . .
KYS H462 C46 . .
KYS C47 C46 C48 .
KYS H471 C47 . .
KYS H472 C47 . .
KYS C48 C47 C49 .
KYS H48 C48 . .
KYS S52 C48 C51 .
KYS C51 S52 H511 .
KYS H512 C51 . .
KYS H511 C51 . .
KYS C49 C48 N53 .
KYS H49 C49 . .
KYS C50 C49 N55 .
KYS H50 C50 . .
KYS N55 C50 HN55 .
KYS HN55 N55 . .
KYS N53 C49 C54 .
KYS HN53 N53 . .
KYS C54 N53 O56 .
KYS O56 C54 . END
KYS C54 N55 . ADD
KYS C50 C51 . ADD
KYS C21 C22 . ADD
KYS N26 RU1 . ADD
KYS RU1 C6 . ADD
KYS RU1 C7 . ADD
KYS RU1 C8 . ADD
KYS RU1 C9 . ADD
KYS RU1 C10 . ADD
KYS C6 C7 . 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
KYS O56 C54 double 1.220 0.020
KYS C54 N53 single 1.330 0.020
KYS C54 N55 single 1.330 0.020
KYS N55 C50 single 1.450 0.020
KYS HN55 N55 single 1.010 0.020
KYS C50 C49 single 1.524 0.020
KYS C50 C51 single 1.524 0.020
KYS H50 C50 single 1.099 0.020
KYS C51 S52 single 1.762 0.020
KYS H511 C51 single 1.092 0.020
KYS H512 C51 single 1.092 0.020
KYS S52 C48 single 1.765 0.020
KYS N53 C49 single 1.450 0.020
KYS HN53 N53 single 1.010 0.020
KYS C49 C48 single 1.524 0.020
KYS H49 C49 single 1.099 0.020
KYS C48 C47 single 1.524 0.020
KYS H48 C48 single 1.099 0.020
KYS C47 C46 single 1.524 0.020
KYS H471 C47 single 1.092 0.020
KYS H472 C47 single 1.092 0.020
KYS C46 C45 single 1.524 0.020
KYS H461 C46 single 1.092 0.020
KYS H462 C46 single 1.092 0.020
KYS C45 C40 single 1.524 0.020
KYS H451 C45 single 1.092 0.020
KYS H452 C45 single 1.092 0.020
KYS C40 C39 single 1.510 0.020
KYS H401 C40 single 1.092 0.020
KYS H402 C40 single 1.092 0.020
KYS O41 C39 double 1.220 0.020
KYS C39 N19 single 1.330 0.020
KYS N19 C21 single 1.350 0.020
KYS HN19 N19 single 1.010 0.020
KYS C21 C20 double 1.390 0.020
KYS C21 C22 single 1.390 0.020
KYS C22 C23 double 1.390 0.020
KYS H22 C22 single 1.083 0.020
KYS C23 C33 single 1.390 0.020
KYS H23 C23 single 1.083 0.020
KYS C20 C24 single 1.390 0.020
KYS H20 C20 single 1.083 0.020
KYS C24 C33 double 1.390 0.020
KYS H24 C24 single 1.083 0.020
KYS C33 S30 single 1.595 0.020
KYS S30 N26 single 1.610 0.020
KYS O32 S30 double 1.436 0.020
KYS O31 S30 double 1.436 0.020
KYS N26 RU1 single 2.168 0.020
KYS N26 C28 single 1.469 0.020
KYS RU1 C10 single 2.176 0.020
KYS N27 RU1 single 2.124 0.020
KYS RU1 C9 single 2.172 0.020
KYS C5 RU1 single 2.174 0.020
KYS RU1 C8 single 2.177 0.020
KYS RU1 CL2 single 2.306 0.020
KYS RU1 C6 single 2.172 0.020
KYS RU1 C7 single 2.174 0.020
KYS C6 C5 single 1.524 0.020
KYS C6 C7 double 1.524 0.020
KYS H6 C6 single 1.099 0.020
KYS C7 C8 single 1.524 0.020
KYS H7 C7 single 1.099 0.020
KYS C8 C9 double 1.524 0.020
KYS H8 C8 single 1.099 0.020
KYS C9 C10 single 1.524 0.020
KYS H9 C9 single 1.099 0.020
KYS C10 C5 double 1.524 0.020
KYS H10 C10 single 1.099 0.020
KYS H5 C5 single 1.099 0.020
KYS C28 C29 single 1.524 0.020
KYS H281 C28 single 1.092 0.020
KYS H282 C28 single 1.092 0.020
KYS C29 N27 single 1.450 0.020
KYS H291 C29 single 1.092 0.020
KYS H292 C29 single 1.092 0.020
KYS HN27 N27 single 1.010 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
KYS CL2 RU1 C5 165.005 3.000
KYS CL2 RU1 N27 81.631 3.000
KYS CL2 RU1 N26 91.320 3.000
KYS CL2 RU1 C6 128.761 3.000
KYS CL2 RU1 C7 97.191 3.000
KYS CL2 RU1 C8 87.334 3.000
KYS CL2 RU1 C9 106.329 3.000
KYS CL2 RU1 C10 144.482 3.000
KYS C5 RU1 N27 112.829 3.000
KYS N26 RU1 C6 93.849 3.000
KYS N26 RU1 C7 117.675 3.000
KYS C6 RU1 C7 41.054 3.000
KYS N26 RU1 C8 154.190 3.000
KYS C6 RU1 C8 67.586 3.000
KYS C7 RU1 C8 41.011 3.000
KYS N26 RU1 C9 161.207 3.000
KYS C6 RU1 C9 80.270 3.000
KYS C7 RU1 C9 67.344 3.000
KYS C8 RU1 C9 41.030 3.000
KYS N26 RU1 C10 121.307 3.000
KYS C6 RU1 C10 67.389 3.000
KYS C7 RU1 C10 80.627 3.000
KYS C8 RU1 C10 69.406 3.000
KYS C9 RU1 C10 41.037 3.000
KYS C5 RU1 N26 95.203 3.000
KYS N27 RU1 N26 79.319 3.000
KYS C5 RU1 C6 41.054 3.000
KYS N27 RU1 C6 149.279 3.000
KYS C5 RU1 C7 67.827 3.000
KYS N27 RU1 C7 163.007 3.000
KYS C5 RU1 C8 80.919 3.000
KYS N27 RU1 C8 125.810 3.000
KYS C5 RU1 C9 69.279 3.000
KYS N27 RU1 C9 96.586 3.000
KYS C5 RU1 C10 41.018 3.000
KYS N27 RU1 C10 90.482 3.000
KYS RU1 C5 H5 109.500 3.000
KYS RU1 C5 C10 69.562 3.000
KYS RU1 C5 C6 69.417 3.000
KYS H5 C5 C10 108.340 3.000
KYS H5 C5 C6 108.340 3.000
KYS C10 C5 C6 111.000 3.000
KYS C5 C10 H10 108.340 3.000
KYS C5 C10 C9 111.000 3.000
KYS C5 C10 RU1 69.419 3.000
KYS H10 C10 C9 108.340 3.000
KYS H10 C10 RU1 109.500 3.000
KYS C9 C10 RU1 69.343 3.000
KYS C10 C9 H9 108.340 3.000
KYS C10 C9 C8 111.000 3.000
KYS C10 C9 RU1 69.620 3.000
KYS H9 C9 C8 108.340 3.000
KYS H9 C9 RU1 109.500 3.000
KYS C8 C9 RU1 69.649 3.000
KYS C9 C8 H8 108.340 3.000
KYS C9 C8 C7 111.000 3.000
KYS C9 C8 RU1 69.321 3.000
KYS H8 C8 C7 108.340 3.000
KYS H8 C8 RU1 109.500 3.000
KYS C7 C8 RU1 69.396 3.000
KYS C8 C7 H7 108.340 3.000
KYS C8 C7 RU1 69.592 3.000
KYS C8 C7 C6 111.000 3.000
KYS RU1 C7 C6 69.418 3.000
KYS H7 C7 RU1 109.500 3.000
KYS H7 C7 C6 108.340 3.000
KYS C5 C6 H6 108.340 3.000
KYS C5 C6 RU1 69.529 3.000
KYS C5 C6 C7 111.000 3.000
KYS RU1 C6 C7 69.528 3.000
KYS H6 C6 RU1 109.500 3.000
KYS H6 C6 C7 108.340 3.000
KYS RU1 N27 HN27 120.000 3.000
KYS RU1 N27 C29 120.000 3.000
KYS HN27 N27 C29 118.500 3.000
KYS N27 C29 H291 109.470 3.000
KYS N27 C29 H292 109.470 3.000
KYS N27 C29 C28 112.000 3.000
KYS H291 C29 H292 107.900 3.000
KYS H291 C29 C28 109.470 3.000
KYS H292 C29 C28 109.470 3.000
KYS C29 C28 H281 109.470 3.000
KYS C29 C28 H282 109.470 3.000
KYS C29 C28 N26 109.470 3.000
KYS H281 C28 H282 107.900 3.000
KYS H281 C28 N26 109.470 3.000
KYS H282 C28 N26 109.470 3.000
KYS C28 N26 S30 109.500 3.000
KYS C28 N26 RU1 109.500 3.000
KYS S30 N26 RU1 109.500 3.000
KYS N26 S30 O31 109.500 3.000
KYS N26 S30 O32 109.500 3.000
KYS N26 S30 C33 109.500 3.000
KYS O31 S30 O32 109.500 3.000
KYS O31 S30 C33 109.500 3.000
KYS O32 S30 C33 109.500 3.000
KYS S30 C33 C23 120.000 3.000
KYS S30 C33 C24 120.000 3.000
KYS C23 C33 C24 120.000 3.000
KYS C33 C23 H23 120.000 3.000
KYS C33 C23 C22 120.000 3.000
KYS H23 C23 C22 120.000 3.000
KYS C23 C22 H22 120.000 3.000
KYS C23 C22 C21 120.000 3.000
KYS H22 C22 C21 120.000 3.000
KYS C33 C24 H24 120.000 3.000
KYS C33 C24 C20 120.000 3.000
KYS H24 C24 C20 120.000 3.000
KYS C24 C20 H20 120.000 3.000
KYS C24 C20 C21 120.000 3.000
KYS H20 C20 C21 120.000 3.000
KYS C20 C21 N19 120.000 3.000
KYS C20 C21 C22 120.000 3.000
KYS N19 C21 C22 120.000 3.000
KYS C21 N19 HN19 120.000 3.000
KYS C21 N19 C39 120.000 3.000
KYS HN19 N19 C39 120.000 3.000
KYS N19 C39 O41 123.000 3.000
KYS N19 C39 C40 116.500 3.000
KYS O41 C39 C40 120.500 3.000
KYS C39 C40 H401 109.470 3.000
KYS C39 C40 H402 109.470 3.000
KYS C39 C40 C45 109.470 3.000
KYS H401 C40 H402 107.900 3.000
KYS H401 C40 C45 109.470 3.000
KYS H402 C40 C45 109.470 3.000
KYS C40 C45 H451 109.470 3.000
KYS C40 C45 H452 109.470 3.000
KYS C40 C45 C46 111.000 3.000
KYS H451 C45 H452 107.900 3.000
KYS H451 C45 C46 109.470 3.000
KYS H452 C45 C46 109.470 3.000
KYS C45 C46 H461 109.470 3.000
KYS C45 C46 H462 109.470 3.000
KYS C45 C46 C47 111.000 3.000
KYS H461 C46 H462 107.900 3.000
KYS H461 C46 C47 109.470 3.000
KYS H462 C46 C47 109.470 3.000
KYS C46 C47 H471 109.470 3.000
KYS C46 C47 H472 109.470 3.000
KYS C46 C47 C48 111.000 3.000
KYS H471 C47 H472 107.900 3.000
KYS H471 C47 C48 109.470 3.000
KYS H472 C47 C48 109.470 3.000
KYS C47 C48 H48 108.340 3.000
KYS C47 C48 S52 109.500 3.000
KYS C47 C48 C49 111.000 3.000
KYS H48 C48 S52 109.500 3.000
KYS H48 C48 C49 108.340 3.000
KYS S52 C48 C49 109.500 3.000
KYS C48 S52 C51 87.420 3.000
KYS S52 C51 H512 109.500 3.000
KYS S52 C51 H511 109.500 3.000
KYS S52 C51 C50 109.500 3.000
KYS H512 C51 H511 107.900 3.000
KYS H512 C51 C50 109.470 3.000
KYS H511 C51 C50 109.470 3.000
KYS C48 C49 H49 108.340 3.000
KYS C48 C49 C50 111.000 3.000
KYS C48 C49 N53 110.000 3.000
KYS H49 C49 C50 108.340 3.000
KYS H49 C49 N53 108.550 3.000
KYS C50 C49 N53 110.000 3.000
KYS C49 C50 H50 108.340 3.000
KYS C49 C50 N55 110.000 3.000
KYS C49 C50 C51 111.000 3.000
KYS H50 C50 N55 108.550 3.000
KYS H50 C50 C51 108.340 3.000
KYS N55 C50 C51 110.000 3.000
KYS C50 N55 HN55 118.500 3.000
KYS C50 N55 C54 121.500 3.000
KYS HN55 N55 C54 120.000 3.000
KYS C49 N53 HN53 118.500 3.000
KYS C49 N53 C54 121.500 3.000
KYS HN53 N53 C54 120.000 3.000
KYS N53 C54 O56 123.000 3.000
KYS N53 C54 N55 120.000 3.000
KYS O56 C54 N55 123.000 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
KYS var_1 CL2 RU1 C6 C5 171.669 20.000 1
KYS var_2 CL2 RU1 C7 C8 75.960 20.000 1
KYS var_3 CL2 RU1 C8 C9 121.825 20.000 1
KYS var_4 CL2 RU1 C9 C10 166.026 20.000 1
KYS var_5 CL2 RU1 C10 C5 -154.738 20.000 1
KYS var_6 CL2 RU1 C5 C6 -25.891 20.000 1
KYS var_7 RU1 C5 C10 C9 -53.397 20.000 3
KYS var_8 C5 C10 C9 C8 -0.029 20.000 3
KYS var_9 C10 C9 C8 C7 -0.279 20.000 3
KYS var_10 C9 C8 C7 RU1 53.721 20.000 3
KYS var_11 C5 C6 C7 C8 0.462 20.000 3
KYS var_12 CL2 RU1 N27 C29 131.226 20.000 1
KYS var_13 RU1 N27 C29 C28 -54.078 20.000 3
KYS var_14 N27 C29 C28 N26 43.221 20.000 3
KYS var_15 C29 C28 N26 S30 -144.260 20.000 1
KYS var_16 C28 N26 RU1 CL2 -95.838 20.000 1
KYS var_17 C28 N26 S30 C33 -55.393 20.000 1
KYS var_18 N26 S30 C33 C24 96.718 20.000 1
KYS CONST_1 S30 C33 C23 C22 180.000 0.000 0
KYS CONST_2 C33 C23 C22 C21 0.000 0.000 0
KYS CONST_3 S30 C33 C24 C20 180.000 0.000 0
KYS CONST_4 C33 C24 C20 C21 0.000 0.000 0
KYS CONST_5 C24 C20 C21 N19 180.000 0.000 0
KYS CONST_6 C20 C21 C22 C23 0.000 0.000 0
KYS var_19 C20 C21 N19 C39 -127.220 20.000 1
KYS CONST_7 C21 N19 C39 C40 180.000 0.000 0
KYS var_20 N19 C39 C40 C45 130.671 20.000 3
KYS var_21 C39 C40 C45 C46 -64.724 20.000 3
KYS var_22 C40 C45 C46 C47 178.473 20.000 3
KYS var_23 C45 C46 C47 C48 -179.397 20.000 3
KYS var_24 C46 C47 C48 C49 161.318 20.000 3
KYS var_25 C47 C48 S52 C51 -170.505 20.000 1
KYS var_26 C48 S52 C51 C50 44.427 20.000 1
KYS var_27 C47 C48 C49 N53 45.178 20.000 3
KYS var_28 C48 C49 C50 N55 -121.194 20.000 3
KYS var_29 C49 C50 C51 S52 -30.780 20.000 3
KYS var_30 C49 C50 N55 C54 0.929 20.000 3
KYS var_31 C48 C49 N53 C54 115.307 20.000 3
KYS CONST_8 C49 N53 C54 O56 180.000 0.000 0
KYS CONST_9 N53 C54 N55 C50 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
KYS chir_01 C50 N55 C51 C49 negativ
KYS chir_02 C49 C50 N53 C48 positiv
KYS chir_03 C48 S52 C49 C47 positiv
KYS chir_04 S30 C33 O31 O32 negativ
KYS chir_05 N26 S30 RU1 C28 negativ
KYS chir_06 C6 RU1 C7 C5 negativ
KYS chir_07 C7 RU1 C6 C8 positiv
KYS chir_08 C8 RU1 C7 C9 positiv
KYS chir_09 C9 RU1 C8 C10 positiv
KYS chir_10 C10 RU1 C9 C5 positiv
KYS chir_11 C5 RU1 C6 C10 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
KYS plan-1 C54 0.020
KYS plan-1 O56 0.020
KYS plan-1 N55 0.020
KYS plan-1 N53 0.020
KYS plan-1 HN55 0.020
KYS plan-1 HN53 0.020
KYS plan-2 N55 0.020
KYS plan-2 C54 0.020
KYS plan-2 C50 0.020
KYS plan-2 HN55 0.020
KYS plan-3 N53 0.020
KYS plan-3 C54 0.020
KYS plan-3 C49 0.020
KYS plan-3 HN53 0.020
KYS plan-4 C39 0.020
KYS plan-4 C40 0.020
KYS plan-4 O41 0.020
KYS plan-4 N19 0.020
KYS plan-4 HN19 0.020
KYS plan-5 N19 0.020
KYS plan-5 C39 0.020
KYS plan-5 C21 0.020
KYS plan-5 HN19 0.020
KYS plan-6 C21 0.020
KYS plan-6 N19 0.020
KYS plan-6 C22 0.020
KYS plan-6 C20 0.020
KYS plan-6 C23 0.020
KYS plan-6 C24 0.020
KYS plan-6 C33 0.020
KYS plan-6 H22 0.020
KYS plan-6 H23 0.020
KYS plan-6 H20 0.020
KYS plan-6 H24 0.020
KYS plan-6 S30 0.020
KYS plan-6 HN19 0.020
KYS plan-7 N27 0.020
KYS plan-7 RU1 0.020
KYS plan-7 C29 0.020
KYS plan-7 HN27 0.020
# ------------------------------------------------------
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