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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
CYE CYE '. ' non-polymer 124 69 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CYE
#
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
CYE O1 O O 0.000 0.000 0.000 0.000
CYE C1 C C 0.000 -1.127 0.459 -0.023
CYE C40 C CR5 0.000 -1.266 1.907 -0.135
CYE C37 C CR15 0.000 -2.419 2.657 -0.178
CYE H41 H H 0.000 -3.433 2.278 -0.133
CYE C36 C CR5 0.000 -2.038 4.002 -0.290
CYE C38 C CR15 0.000 -0.679 4.048 -0.312
CYE H42 H H 0.000 -0.080 4.946 -0.392
CYE N14 N NR5 0.000 -0.199 2.784 -0.218
CYE C39 C CH2 0.000 1.217 2.409 -0.205
CYE H43 H H 0.000 1.359 1.551 0.455
CYE H44 H H 0.000 1.812 3.249 0.158
CYE C3 C CH2 0.000 1.661 2.043 -1.623
CYE H4 H H 0.000 1.517 2.901 -2.282
CYE H5 H H 0.000 1.064 1.203 -1.985
CYE C2 C CH2 0.000 3.140 1.650 -1.609
CYE H2 H H 0.000 3.282 0.792 -0.949
CYE H3 H H 0.000 3.735 2.490 -1.246
CYE N16 N NH2 0.000 3.565 1.299 -2.971
CYE H56 H H 0.000 3.836 0.347 -3.193
CYE H55 H H 0.000 3.592 2.005 -3.697
CYE N1 N NH1 0.000 -2.163 -0.412 0.057
CYE H1 H H 0.000 -3.128 -0.115 0.030
CYE C42 C CH2 0.000 -1.771 -1.830 0.185
CYE H47 H H 0.000 -1.221 -1.953 1.120
CYE H48 H H 0.000 -1.122 -2.086 -0.655
CYE C43 C CH2 0.000 -2.992 -2.749 0.186
CYE H49 H H 0.000 -3.566 -2.610 -0.733
CYE H50 H H 0.000 -3.626 -2.528 1.047
CYE C45 C CH2 0.000 -2.502 -4.199 0.269
CYE H52 H H 0.000 -1.878 -4.308 1.159
CYE H53 H H 0.000 -1.907 -4.420 -0.620
CYE C44 C C 0.000 -3.662 -5.154 0.348
CYE O8 O O 0.000 -4.798 -4.729 0.351
CYE N15 N NH1 0.000 -3.438 -6.483 0.414
CYE H51 H H 0.000 -2.488 -6.827 0.421
CYE C4 C CR5 0.000 -4.500 -7.392 0.472
CYE N2 N NRD5 0.000 -5.787 -7.045 0.497
CYE C5 C CR15 0.000 -4.424 -8.751 0.508
CYE H6 H H 0.000 -3.520 -9.346 0.502
CYE N3 N NR5 0.000 -5.706 -9.220 0.555
CYE C6 C CH3 0.000 -6.116 -10.626 0.604
CYE H9 H H 0.000 -6.996 -10.752 0.031
CYE H8 H H 0.000 -5.343 -11.228 0.207
CYE H7 H H 0.000 -6.302 -10.900 1.608
CYE C7 C CR5 0.000 -6.531 -8.136 0.546
CYE C8 C C 0.000 -7.992 -8.111 0.585
CYE O2 O O 0.000 -8.526 -7.019 0.606
CYE N4 N NH1 0.000 -8.793 -9.182 0.599
CYE H10 H H 0.000 -8.425 -10.122 0.583
CYE C9 C CR5 0.000 -10.179 -8.928 0.637
CYE C10 C CR15 0.000 -10.714 -7.626 0.649
CYE H11 H H 0.000 -10.155 -6.699 0.629
CYE C11 C CR15 0.000 -11.210 -9.801 0.667
CYE H12 H H 0.000 -11.121 -10.881 0.667
CYE N5 N NR5 0.000 -12.378 -9.101 0.698
CYE C12 C CH3 0.000 -13.722 -9.682 0.736
CYE H15 H H 0.000 -14.365 -9.113 0.118
CYE H14 H H 0.000 -13.681 -10.678 0.386
CYE H13 H H 0.000 -14.080 -9.668 1.731
CYE C13 C CR5 0.000 -12.086 -7.758 0.690
CYE C14 C C 0.000 -13.029 -6.636 0.717
CYE O3 O O 0.000 -12.611 -5.493 0.693
CYE N6 N NH1 0.000 -14.364 -6.865 0.768
CYE H16 H H 0.000 -14.740 -7.802 0.802
CYE C15 C CR5 0.000 -15.208 -5.726 0.771
CYE C16 C CR15 0.000 -14.815 -4.385 0.697
CYE H17 H H 0.000 -13.799 -4.016 0.637
CYE C17 C CR15 0.000 -16.563 -5.764 0.843
CYE H18 H H 0.000 -17.168 -6.660 0.908
CYE N7 N NR5 0.000 -17.033 -4.492 0.820
CYE C18 C CH3 0.000 -18.444 -4.104 0.888
CYE H22 H H 0.000 -19.036 -4.865 0.453
CYE H20 H H 0.000 -18.721 -3.971 1.900
CYE H19 H H 0.000 -18.582 -3.199 0.359
CYE C19 C CR5 0.000 -15.961 -3.623 0.716
CYE C22 C C 0.000 -16.096 -2.170 0.669
CYE O4 O O 0.000 -17.225 -1.713 0.680
CYE N8 N NH1 0.000 -15.069 -1.290 0.598
CYE H23 H H 0.000 -14.102 -1.578 0.621
CYE C20 C CH2 0.000 -15.476 0.125 0.485
CYE H24 H H 0.000 -16.077 0.381 1.360
CYE H25 H H 0.000 -16.081 0.238 -0.417
CYE C21 C CH2 0.000 -14.265 1.054 0.408
CYE H26 H H 0.000 -13.679 0.832 -0.486
CYE H27 H H 0.000 -13.638 0.927 1.294
CYE C41 C CH2 0.000 -14.773 2.501 0.342
CYE H45 H H 0.000 -15.321 2.722 1.261
CYE H46 H H 0.000 -15.444 2.598 -0.513
CYE C23 C C 0.000 -13.629 3.463 0.196
CYE O5 O O 0.000 -12.489 3.049 0.179
CYE N9 N NH1 0.000 -13.866 4.788 0.084
CYE H28 H H 0.000 -14.816 5.131 0.097
CYE C24 C CR5 0.000 -12.803 5.687 -0.051
CYE C25 C CR15 0.000 -11.384 5.307 -0.052
CYE H29 H H 0.000 -10.986 4.305 0.050
CYE C26 C CR15 0.000 -12.863 7.017 -0.200
CYE H30 H H 0.000 -13.769 7.610 -0.239
CYE N10 N NT1 1.000 -11.557 7.510 -0.297
CYE H21 H H 0.000 -11.382 8.179 0.471
CYE C27 C CH3 0.000 -11.380 8.187 -1.588
CYE H33 H H 0.000 -10.385 8.538 -1.669
CYE H32 H H 0.000 -11.580 7.506 -2.374
CYE H31 H H 0.000 -12.049 9.005 -1.652
CYE C28 C CR5 0.000 -10.665 6.447 -0.203
CYE C29 C C 0.000 -9.216 6.470 -0.246
CYE O6 O O 0.000 -8.652 5.402 -0.091
CYE N11 N NH1 0.000 -8.429 7.533 -0.439
CYE H34 H H 0.000 -8.805 8.463 -0.559
CYE C30 C CR5 0.000 -7.042 7.278 -0.463
CYE C31 C CR15 0.000 -6.518 5.979 -0.329
CYE H35 H H 0.000 -7.083 5.064 -0.196
CYE C32 C CR15 0.000 -6.008 8.133 -0.605
CYE H36 H H 0.000 -6.090 9.206 -0.728
CYE N12 N NR5 0.000 -4.845 7.425 -0.567
CYE C33 C CH3 0.000 -3.497 7.988 -0.685
CYE H39 H H 0.000 -2.893 7.330 -1.250
CYE H38 H H 0.000 -3.553 8.926 -1.170
CYE H37 H H 0.000 -3.085 8.110 0.281
CYE C34 C CR5 0.000 -5.144 6.095 -0.398
CYE C35 C C 0.000 -4.219 4.965 -0.303
CYE O7 O O 0.000 -4.673 3.845 -0.161
CYE N13 N NH1 0.000 -2.891 5.117 -0.366
CYE H40 H H 0.000 -2.497 6.041 -0.470
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
CYE O1 n/a C1 START
CYE C1 O1 N1 .
CYE C40 C1 N14 .
CYE C37 C40 C36 .
CYE H41 C37 . .
CYE C36 C37 C38 .
CYE C38 C36 H42 .
CYE H42 C38 . .
CYE N14 C40 C39 .
CYE C39 N14 C3 .
CYE H43 C39 . .
CYE H44 C39 . .
CYE C3 C39 C2 .
CYE H4 C3 . .
CYE H5 C3 . .
CYE C2 C3 N16 .
CYE H2 C2 . .
CYE H3 C2 . .
CYE N16 C2 H55 .
CYE H56 N16 . .
CYE H55 N16 . .
CYE N1 C1 C42 .
CYE H1 N1 . .
CYE C42 N1 C43 .
CYE H47 C42 . .
CYE H48 C42 . .
CYE C43 C42 C45 .
CYE H49 C43 . .
CYE H50 C43 . .
CYE C45 C43 C44 .
CYE H52 C45 . .
CYE H53 C45 . .
CYE C44 C45 N15 .
CYE O8 C44 . .
CYE N15 C44 C4 .
CYE H51 N15 . .
CYE C4 N15 C5 .
CYE N2 C4 . .
CYE C5 C4 N3 .
CYE H6 C5 . .
CYE N3 C5 C7 .
CYE C6 N3 H7 .
CYE H9 C6 . .
CYE H8 C6 . .
CYE H7 C6 . .
CYE C7 N3 C8 .
CYE C8 C7 N4 .
CYE O2 C8 . .
CYE N4 C8 C9 .
CYE H10 N4 . .
CYE C9 N4 C11 .
CYE C10 C9 H11 .
CYE H11 C10 . .
CYE C11 C9 N5 .
CYE H12 C11 . .
CYE N5 C11 C13 .
CYE C12 N5 H13 .
CYE H15 C12 . .
CYE H14 C12 . .
CYE H13 C12 . .
CYE C13 N5 C14 .
CYE C14 C13 N6 .
CYE O3 C14 . .
CYE N6 C14 C15 .
CYE H16 N6 . .
CYE C15 N6 C17 .
CYE C16 C15 H17 .
CYE H17 C16 . .
CYE C17 C15 N7 .
CYE H18 C17 . .
CYE N7 C17 C19 .
CYE C18 N7 H19 .
CYE H22 C18 . .
CYE H20 C18 . .
CYE H19 C18 . .
CYE C19 N7 C22 .
CYE C22 C19 N8 .
CYE O4 C22 . .
CYE N8 C22 C20 .
CYE H23 N8 . .
CYE C20 N8 C21 .
CYE H24 C20 . .
CYE H25 C20 . .
CYE C21 C20 C41 .
CYE H26 C21 . .
CYE H27 C21 . .
CYE C41 C21 C23 .
CYE H45 C41 . .
CYE H46 C41 . .
CYE C23 C41 N9 .
CYE O5 C23 . .
CYE N9 C23 C24 .
CYE H28 N9 . .
CYE C24 N9 C26 .
CYE C25 C24 H29 .
CYE H29 C25 . .
CYE C26 C24 N10 .
CYE H30 C26 . .
CYE N10 C26 C28 .
CYE H21 N10 . .
CYE C27 N10 H31 .
CYE H33 C27 . .
CYE H32 C27 . .
CYE H31 C27 . .
CYE C28 N10 C29 .
CYE C29 C28 N11 .
CYE O6 C29 . .
CYE N11 C29 C30 .
CYE H34 N11 . .
CYE C30 N11 C32 .
CYE C31 C30 H35 .
CYE H35 C31 . .
CYE C32 C30 N12 .
CYE H36 C32 . .
CYE N12 C32 C34 .
CYE C33 N12 H37 .
CYE H39 C33 . .
CYE H38 C33 . .
CYE H37 C33 . .
CYE C34 N12 C35 .
CYE C35 C34 N13 .
CYE O7 C35 . .
CYE N13 C35 H40 .
CYE H40 N13 . END
CYE N14 C38 . ADD
CYE C36 N13 . ADD
CYE C34 C31 . ADD
CYE C28 C25 . ADD
CYE C19 C16 . ADD
CYE C13 C10 . ADD
CYE C7 N2 . 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
CYE N16 C2 single 1.450 0.020
CYE H55 N16 single 1.010 0.020
CYE H56 N16 single 1.010 0.020
CYE C2 C3 single 1.524 0.020
CYE H2 C2 single 1.092 0.020
CYE H3 C2 single 1.092 0.020
CYE C3 C39 single 1.524 0.020
CYE H4 C3 single 1.092 0.020
CYE H5 C3 single 1.092 0.020
CYE C39 N14 single 1.462 0.020
CYE H43 C39 single 1.092 0.020
CYE H44 C39 single 1.092 0.020
CYE N14 C38 single 1.337 0.020
CYE N14 C40 single 1.337 0.020
CYE C38 C36 double 1.387 0.020
CYE H42 C38 single 1.083 0.020
CYE C36 N13 single 1.350 0.020
CYE C36 C37 single 1.387 0.020
CYE N13 C35 single 1.330 0.020
CYE H40 N13 single 1.010 0.020
CYE O7 C35 double 1.220 0.020
CYE C35 C34 single 1.490 0.020
CYE C34 C31 double 1.387 0.020
CYE C34 N12 single 1.337 0.020
CYE C31 C30 single 1.387 0.020
CYE H35 C31 single 1.083 0.020
CYE C30 N11 single 1.350 0.020
CYE C32 C30 double 1.387 0.020
CYE N11 C29 single 1.330 0.020
CYE H34 N11 single 1.010 0.020
CYE O6 C29 double 1.220 0.020
CYE C29 C28 single 1.490 0.020
CYE C28 C25 double 1.387 0.020
CYE C28 N10 single 1.455 0.020
CYE C25 C24 single 1.387 0.020
CYE H29 C25 single 1.083 0.020
CYE C24 N9 single 1.350 0.020
CYE C26 C24 double 1.387 0.020
CYE N9 C23 single 1.330 0.020
CYE H28 N9 single 1.010 0.020
CYE O5 C23 double 1.220 0.020
CYE C23 C41 single 1.510 0.020
CYE C41 C21 single 1.524 0.020
CYE H45 C41 single 1.092 0.020
CYE H46 C41 single 1.092 0.020
CYE C21 C20 single 1.524 0.020
CYE H26 C21 single 1.092 0.020
CYE H27 C21 single 1.092 0.020
CYE C20 N8 single 1.450 0.020
CYE H24 C20 single 1.092 0.020
CYE H25 C20 single 1.092 0.020
CYE N8 C22 single 1.330 0.020
CYE H23 N8 single 1.010 0.020
CYE O4 C22 double 1.220 0.020
CYE C22 C19 single 1.490 0.020
CYE C19 C16 double 1.387 0.020
CYE C19 N7 single 1.337 0.020
CYE C16 C15 single 1.387 0.020
CYE H17 C16 single 1.083 0.020
CYE C15 N6 single 1.350 0.020
CYE C17 C15 double 1.387 0.020
CYE N6 C14 single 1.330 0.020
CYE H16 N6 single 1.010 0.020
CYE O3 C14 double 1.220 0.020
CYE C14 C13 single 1.490 0.020
CYE C13 C10 double 1.387 0.020
CYE C13 N5 single 1.337 0.020
CYE C10 C9 single 1.387 0.020
CYE H11 C10 single 1.083 0.020
CYE C9 N4 single 1.350 0.020
CYE C11 C9 double 1.387 0.020
CYE N4 C8 single 1.330 0.020
CYE H10 N4 single 1.010 0.020
CYE O2 C8 double 1.220 0.020
CYE C8 C7 single 1.490 0.020
CYE C7 N2 double 1.350 0.020
CYE C7 N3 single 1.337 0.020
CYE N2 C4 single 1.350 0.020
CYE C4 N15 single 1.350 0.020
CYE C5 C4 double 1.387 0.020
CYE N15 C44 single 1.330 0.020
CYE H51 N15 single 1.010 0.020
CYE O8 C44 double 1.220 0.020
CYE C44 C45 single 1.510 0.020
CYE C45 C43 single 1.524 0.020
CYE H52 C45 single 1.092 0.020
CYE H53 C45 single 1.092 0.020
CYE C43 C42 single 1.524 0.020
CYE H49 C43 single 1.092 0.020
CYE H50 C43 single 1.092 0.020
CYE C42 N1 single 1.450 0.020
CYE H47 C42 single 1.092 0.020
CYE H48 C42 single 1.092 0.020
CYE N1 C1 single 1.330 0.020
CYE H1 N1 single 1.010 0.020
CYE C1 O1 double 1.220 0.020
CYE C40 C1 single 1.490 0.020
CYE C37 C40 double 1.387 0.020
CYE H41 C37 single 1.083 0.020
CYE N3 C5 single 1.337 0.020
CYE H6 C5 single 1.083 0.020
CYE C6 N3 single 1.485 0.020
CYE H7 C6 single 1.059 0.020
CYE H8 C6 single 1.059 0.020
CYE H9 C6 single 1.059 0.020
CYE N5 C11 single 1.337 0.020
CYE H12 C11 single 1.083 0.020
CYE C12 N5 single 1.485 0.020
CYE H13 C12 single 1.059 0.020
CYE H14 C12 single 1.059 0.020
CYE H15 C12 single 1.059 0.020
CYE N7 C17 single 1.337 0.020
CYE H18 C17 single 1.083 0.020
CYE C18 N7 single 1.485 0.020
CYE H19 C18 single 1.059 0.020
CYE H20 C18 single 1.059 0.020
CYE H22 C18 single 1.059 0.020
CYE N10 C26 single 1.455 0.020
CYE H30 C26 single 1.083 0.020
CYE C27 N10 single 1.472 0.020
CYE H21 N10 single 1.033 0.020
CYE H31 C27 single 1.059 0.020
CYE H32 C27 single 1.059 0.020
CYE H33 C27 single 1.059 0.020
CYE N12 C32 single 1.337 0.020
CYE H36 C32 single 1.083 0.020
CYE C33 N12 single 1.485 0.020
CYE H37 C33 single 1.059 0.020
CYE H38 C33 single 1.059 0.020
CYE H39 C33 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
CYE O1 C1 C40 120.500 3.000
CYE O1 C1 N1 123.000 3.000
CYE C40 C1 N1 120.000 3.000
CYE C1 C40 C37 126.000 3.000
CYE C1 C40 N14 126.000 3.000
CYE C37 C40 N14 108.000 3.000
CYE C40 C37 H41 126.000 3.000
CYE C40 C37 C36 108.000 3.000
CYE H41 C37 C36 126.000 3.000
CYE C37 C36 C38 108.000 3.000
CYE C37 C36 N13 126.000 3.000
CYE C38 C36 N13 126.000 3.000
CYE C36 C38 H42 126.000 3.000
CYE C36 C38 N14 108.000 3.000
CYE H42 C38 N14 126.000 3.000
CYE C40 N14 C39 126.000 3.000
CYE C40 N14 C38 108.000 3.000
CYE C39 N14 C38 126.000 3.000
CYE N14 C39 H43 109.500 3.000
CYE N14 C39 H44 109.500 3.000
CYE N14 C39 C3 109.500 3.000
CYE H43 C39 H44 107.900 3.000
CYE H43 C39 C3 109.470 3.000
CYE H44 C39 C3 109.470 3.000
CYE C39 C3 H4 109.470 3.000
CYE C39 C3 H5 109.470 3.000
CYE C39 C3 C2 111.000 3.000
CYE H4 C3 H5 107.900 3.000
CYE H4 C3 C2 109.470 3.000
CYE H5 C3 C2 109.470 3.000
CYE C3 C2 H2 109.470 3.000
CYE C3 C2 H3 109.470 3.000
CYE C3 C2 N16 109.470 3.000
CYE H2 C2 H3 107.900 3.000
CYE H2 C2 N16 109.470 3.000
CYE H3 C2 N16 109.470 3.000
CYE C2 N16 H56 120.000 3.000
CYE C2 N16 H55 120.000 3.000
CYE H56 N16 H55 120.000 3.000
CYE C1 N1 H1 120.000 3.000
CYE C1 N1 C42 121.500 3.000
CYE H1 N1 C42 118.500 3.000
CYE N1 C42 H47 109.470 3.000
CYE N1 C42 H48 109.470 3.000
CYE N1 C42 C43 112.000 3.000
CYE H47 C42 H48 107.900 3.000
CYE H47 C42 C43 109.470 3.000
CYE H48 C42 C43 109.470 3.000
CYE C42 C43 H49 109.470 3.000
CYE C42 C43 H50 109.470 3.000
CYE C42 C43 C45 111.000 3.000
CYE H49 C43 H50 107.900 3.000
CYE H49 C43 C45 109.470 3.000
CYE H50 C43 C45 109.470 3.000
CYE C43 C45 H52 109.470 3.000
CYE C43 C45 H53 109.470 3.000
CYE C43 C45 C44 109.470 3.000
CYE H52 C45 H53 107.900 3.000
CYE H52 C45 C44 109.470 3.000
CYE H53 C45 C44 109.470 3.000
CYE C45 C44 O8 120.500 3.000
CYE C45 C44 N15 116.500 3.000
CYE O8 C44 N15 123.000 3.000
CYE C44 N15 H51 120.000 3.000
CYE C44 N15 C4 120.000 3.000
CYE H51 N15 C4 120.000 3.000
CYE N15 C4 N2 108.000 3.000
CYE N15 C4 C5 126.000 3.000
CYE N2 C4 C5 108.000 3.000
CYE C4 N2 C7 108.000 3.000
CYE C4 C5 H6 126.000 3.000
CYE C4 C5 N3 108.000 3.000
CYE H6 C5 N3 126.000 3.000
CYE C5 N3 C6 126.000 3.000
CYE C5 N3 C7 108.000 3.000
CYE C6 N3 C7 126.000 3.000
CYE N3 C6 H9 109.470 3.000
CYE N3 C6 H8 109.470 3.000
CYE N3 C6 H7 109.470 3.000
CYE H9 C6 H8 109.470 3.000
CYE H9 C6 H7 109.470 3.000
CYE H8 C6 H7 109.470 3.000
CYE N3 C7 C8 126.000 3.000
CYE N3 C7 N2 108.000 3.000
CYE C8 C7 N2 126.000 3.000
CYE C7 C8 O2 120.500 3.000
CYE C7 C8 N4 120.000 3.000
CYE O2 C8 N4 123.000 3.000
CYE C8 N4 H10 120.000 3.000
CYE C8 N4 C9 120.000 3.000
CYE H10 N4 C9 120.000 3.000
CYE N4 C9 C10 126.000 3.000
CYE N4 C9 C11 126.000 3.000
CYE C10 C9 C11 108.000 3.000
CYE C9 C10 H11 126.000 3.000
CYE C9 C10 C13 108.000 3.000
CYE H11 C10 C13 126.000 3.000
CYE C9 C11 H12 126.000 3.000
CYE C9 C11 N5 108.000 3.000
CYE H12 C11 N5 126.000 3.000
CYE C11 N5 C12 126.000 3.000
CYE C11 N5 C13 108.000 3.000
CYE C12 N5 C13 126.000 3.000
CYE N5 C12 H15 109.470 3.000
CYE N5 C12 H14 109.470 3.000
CYE N5 C12 H13 109.470 3.000
CYE H15 C12 H14 109.470 3.000
CYE H15 C12 H13 109.470 3.000
CYE H14 C12 H13 109.470 3.000
CYE N5 C13 C14 126.000 3.000
CYE N5 C13 C10 108.000 3.000
CYE C14 C13 C10 126.000 3.000
CYE C13 C14 O3 120.500 3.000
CYE C13 C14 N6 120.000 3.000
CYE O3 C14 N6 123.000 3.000
CYE C14 N6 H16 120.000 3.000
CYE C14 N6 C15 120.000 3.000
CYE H16 N6 C15 120.000 3.000
CYE N6 C15 C16 126.000 3.000
CYE N6 C15 C17 126.000 3.000
CYE C16 C15 C17 108.000 3.000
CYE C15 C16 H17 126.000 3.000
CYE C15 C16 C19 108.000 3.000
CYE H17 C16 C19 126.000 3.000
CYE C15 C17 H18 126.000 3.000
CYE C15 C17 N7 108.000 3.000
CYE H18 C17 N7 126.000 3.000
CYE C17 N7 C18 126.000 3.000
CYE C17 N7 C19 108.000 3.000
CYE C18 N7 C19 126.000 3.000
CYE N7 C18 H22 109.470 3.000
CYE N7 C18 H20 109.470 3.000
CYE N7 C18 H19 109.470 3.000
CYE H22 C18 H20 109.470 3.000
CYE H22 C18 H19 109.470 3.000
CYE H20 C18 H19 109.470 3.000
CYE N7 C19 C22 126.000 3.000
CYE N7 C19 C16 108.000 3.000
CYE C22 C19 C16 126.000 3.000
CYE C19 C22 O4 120.500 3.000
CYE C19 C22 N8 120.000 3.000
CYE O4 C22 N8 123.000 3.000
CYE C22 N8 H23 120.000 3.000
CYE C22 N8 C20 121.500 3.000
CYE H23 N8 C20 118.500 3.000
CYE N8 C20 H24 109.470 3.000
CYE N8 C20 H25 109.470 3.000
CYE N8 C20 C21 112.000 3.000
CYE H24 C20 H25 107.900 3.000
CYE H24 C20 C21 109.470 3.000
CYE H25 C20 C21 109.470 3.000
CYE C20 C21 H26 109.470 3.000
CYE C20 C21 H27 109.470 3.000
CYE C20 C21 C41 111.000 3.000
CYE H26 C21 H27 107.900 3.000
CYE H26 C21 C41 109.470 3.000
CYE H27 C21 C41 109.470 3.000
CYE C21 C41 H45 109.470 3.000
CYE C21 C41 H46 109.470 3.000
CYE C21 C41 C23 109.470 3.000
CYE H45 C41 H46 107.900 3.000
CYE H45 C41 C23 109.470 3.000
CYE H46 C41 C23 109.470 3.000
CYE C41 C23 O5 120.500 3.000
CYE C41 C23 N9 116.500 3.000
CYE O5 C23 N9 123.000 3.000
CYE C23 N9 H28 120.000 3.000
CYE C23 N9 C24 120.000 3.000
CYE H28 N9 C24 120.000 3.000
CYE N9 C24 C25 126.000 3.000
CYE N9 C24 C26 126.000 3.000
CYE C25 C24 C26 108.000 3.000
CYE C24 C25 H29 126.000 3.000
CYE C24 C25 C28 108.000 3.000
CYE H29 C25 C28 126.000 3.000
CYE C24 C26 H30 126.000 3.000
CYE C24 C26 N10 108.000 3.000
CYE H30 C26 N10 108.000 3.000
CYE C26 N10 H21 109.500 3.000
CYE C26 N10 C27 109.500 3.000
CYE C26 N10 C28 109.500 3.000
CYE H21 N10 C27 109.500 3.000
CYE H21 N10 C28 109.500 3.000
CYE C27 N10 C28 109.500 3.000
CYE N10 C27 H33 109.500 3.000
CYE N10 C27 H32 109.500 3.000
CYE N10 C27 H31 109.500 3.000
CYE H33 C27 H32 109.470 3.000
CYE H33 C27 H31 109.470 3.000
CYE H32 C27 H31 109.470 3.000
CYE N10 C28 C29 108.000 3.000
CYE N10 C28 C25 108.000 3.000
CYE C29 C28 C25 126.000 3.000
CYE C28 C29 O6 120.500 3.000
CYE C28 C29 N11 120.000 3.000
CYE O6 C29 N11 123.000 3.000
CYE C29 N11 H34 120.000 3.000
CYE C29 N11 C30 120.000 3.000
CYE H34 N11 C30 120.000 3.000
CYE N11 C30 C31 126.000 3.000
CYE N11 C30 C32 126.000 3.000
CYE C31 C30 C32 108.000 3.000
CYE C30 C31 H35 126.000 3.000
CYE C30 C31 C34 108.000 3.000
CYE H35 C31 C34 126.000 3.000
CYE C30 C32 H36 126.000 3.000
CYE C30 C32 N12 108.000 3.000
CYE H36 C32 N12 126.000 3.000
CYE C32 N12 C33 126.000 3.000
CYE C32 N12 C34 108.000 3.000
CYE C33 N12 C34 126.000 3.000
CYE N12 C33 H39 109.470 3.000
CYE N12 C33 H38 109.470 3.000
CYE N12 C33 H37 109.470 3.000
CYE H39 C33 H38 109.470 3.000
CYE H39 C33 H37 109.470 3.000
CYE H38 C33 H37 109.470 3.000
CYE N12 C34 C35 126.000 3.000
CYE N12 C34 C31 108.000 3.000
CYE C35 C34 C31 126.000 3.000
CYE C34 C35 O7 120.500 3.000
CYE C34 C35 N13 120.000 3.000
CYE O7 C35 N13 123.000 3.000
CYE C35 N13 H40 120.000 3.000
CYE C35 N13 C36 120.000 3.000
CYE H40 N13 C36 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
CYE var_1 O1 C1 C40 N14 0.153 20.000 1
CYE CONST_1 C1 C40 C37 C36 180.000 0.000 0
CYE CONST_2 C40 C37 C36 C38 0.000 0.000 0
CYE var_2 C37 C36 N13 C35 1.553 20.000 1
CYE CONST_3 C37 C36 C38 N14 0.000 0.000 0
CYE CONST_4 C1 C40 N14 C39 0.000 0.000 0
CYE CONST_5 C40 N14 C38 C36 0.000 0.000 0
CYE var_3 C40 N14 C39 C3 84.989 20.000 1
CYE var_4 N14 C39 C3 C2 -179.986 20.000 3
CYE var_5 C39 C3 C2 N16 -179.999 20.000 3
CYE var_6 C3 C2 N16 H55 66.219 20.000 1
CYE CONST_6 O1 C1 N1 C42 0.000 0.000 0
CYE var_7 C1 N1 C42 C43 -176.648 20.000 3
CYE var_8 N1 C42 C43 C45 177.931 20.000 3
CYE var_9 C42 C43 C45 C44 176.973 20.000 3
CYE var_10 C43 C45 C44 N15 179.317 20.000 3
CYE CONST_7 C45 C44 N15 C4 180.000 0.000 0
CYE var_11 C44 N15 C4 C5 178.291 20.000 1
CYE CONST_8 N15 C4 N2 C7 180.000 0.000 0
CYE CONST_9 N15 C4 C5 N3 180.000 0.000 0
CYE CONST_10 C4 C5 N3 C7 0.000 0.000 0
CYE var_12 C5 N3 C6 H7 96.852 20.000 1
CYE CONST_11 C5 N3 C7 C8 180.000 0.000 0
CYE CONST_12 N3 C7 N2 C4 0.000 0.000 0
CYE var_13 N3 C7 C8 N4 -2.076 20.000 1
CYE CONST_13 C7 C8 N4 C9 180.000 0.000 0
CYE var_14 C8 N4 C9 C11 -179.495 20.000 1
CYE CONST_14 N4 C9 C10 C13 180.000 0.000 0
CYE CONST_15 N4 C9 C11 N5 180.000 0.000 0
CYE CONST_16 C9 C11 N5 C13 0.000 0.000 0
CYE var_15 C11 N5 C12 H13 99.450 20.000 1
CYE CONST_17 C11 N5 C13 C14 180.000 0.000 0
CYE CONST_18 N5 C13 C10 C9 0.000 0.000 0
CYE var_16 N5 C13 C14 N6 0.566 20.000 1
CYE CONST_19 C13 C14 N6 C15 180.000 0.000 0
CYE var_17 C14 N6 C15 C17 -178.709 20.000 1
CYE CONST_20 N6 C15 C16 C19 180.000 0.000 0
CYE CONST_21 N6 C15 C17 N7 180.000 0.000 0
CYE CONST_22 C15 C17 N7 C19 0.000 0.000 0
CYE var_18 C17 N7 C18 H19 -149.976 20.000 1
CYE CONST_23 C17 N7 C19 C22 180.000 0.000 0
CYE CONST_24 N7 C19 C16 C15 0.000 0.000 0
CYE var_19 N7 C19 C22 N8 178.421 20.000 1
CYE CONST_25 C19 C22 N8 C20 180.000 0.000 0
CYE var_20 C22 N8 C20 C21 -179.906 20.000 3
CYE var_21 N8 C20 C21 C41 -178.061 20.000 3
CYE var_22 C20 C21 C41 C23 -177.177 20.000 3
CYE var_23 C21 C41 C23 N9 178.244 20.000 3
CYE CONST_26 C41 C23 N9 C24 180.000 0.000 0
CYE var_24 C23 N9 C24 C26 178.479 20.000 1
CYE CONST_27 N9 C24 C25 C28 180.000 0.000 0
CYE CONST_28 N9 C24 C26 N10 180.000 0.000 0
CYE CONST_29 C24 C26 N10 C28 0.000 0.000 0
CYE var_25 C26 N10 C27 H31 61.441 20.000 1
CYE CONST_30 C26 N10 C28 C29 180.000 0.000 0
CYE CONST_31 N10 C28 C25 C24 0.000 0.000 0
CYE var_26 N10 C28 C29 N11 -2.706 20.000 1
CYE CONST_32 C28 C29 N11 C30 180.000 0.000 0
CYE var_27 C29 N11 C30 C32 -178.327 20.000 1
CYE CONST_33 N11 C30 C31 C34 180.000 0.000 0
CYE CONST_34 N11 C30 C32 N12 180.000 0.000 0
CYE CONST_35 C30 C32 N12 C34 0.000 0.000 0
CYE var_28 C32 N12 C33 H37 97.975 20.000 1
CYE CONST_36 C32 N12 C34 C35 180.000 0.000 0
CYE CONST_37 N12 C34 C31 C30 0.000 0.000 0
CYE var_29 N12 C34 C35 N13 0.487 20.000 1
CYE CONST_38 C34 C35 N13 C36 180.000 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
CYE chir_01 N10 C28 C26 C27 positiv
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
CYE plan-1 N16 0.020
CYE plan-1 C2 0.020
CYE plan-1 H55 0.020
CYE plan-1 H56 0.020
CYE plan-2 N14 0.020
CYE plan-2 C39 0.020
CYE plan-2 C38 0.020
CYE plan-2 C40 0.020
CYE plan-2 C36 0.020
CYE plan-2 C37 0.020
CYE plan-2 H42 0.020
CYE plan-2 N13 0.020
CYE plan-2 C1 0.020
CYE plan-2 H41 0.020
CYE plan-2 H40 0.020
CYE plan-3 N13 0.020
CYE plan-3 C36 0.020
CYE plan-3 C35 0.020
CYE plan-3 H40 0.020
CYE plan-4 C35 0.020
CYE plan-4 N13 0.020
CYE plan-4 O7 0.020
CYE plan-4 C34 0.020
CYE plan-4 H40 0.020
CYE plan-5 C34 0.020
CYE plan-5 C35 0.020
CYE plan-5 C31 0.020
CYE plan-5 N12 0.020
CYE plan-5 C30 0.020
CYE plan-5 C32 0.020
CYE plan-5 H35 0.020
CYE plan-5 N11 0.020
CYE plan-5 H36 0.020
CYE plan-5 C33 0.020
CYE plan-5 H34 0.020
CYE plan-6 N11 0.020
CYE plan-6 C30 0.020
CYE plan-6 C29 0.020
CYE plan-6 H34 0.020
CYE plan-7 C29 0.020
CYE plan-7 N11 0.020
CYE plan-7 O6 0.020
CYE plan-7 C28 0.020
CYE plan-7 H34 0.020
CYE plan-8 C28 0.020
CYE plan-8 C29 0.020
CYE plan-8 C25 0.020
CYE plan-8 N10 0.020
CYE plan-8 C24 0.020
CYE plan-8 C26 0.020
CYE plan-8 H29 0.020
CYE plan-8 N9 0.020
CYE plan-8 H30 0.020
CYE plan-8 H28 0.020
CYE plan-9 N9 0.020
CYE plan-9 C24 0.020
CYE plan-9 C23 0.020
CYE plan-9 H28 0.020
CYE plan-10 C23 0.020
CYE plan-10 N9 0.020
CYE plan-10 O5 0.020
CYE plan-10 C41 0.020
CYE plan-10 H28 0.020
CYE plan-11 N8 0.020
CYE plan-11 C20 0.020
CYE plan-11 C22 0.020
CYE plan-11 H23 0.020
CYE plan-12 C22 0.020
CYE plan-12 N8 0.020
CYE plan-12 O4 0.020
CYE plan-12 C19 0.020
CYE plan-12 H23 0.020
CYE plan-13 C19 0.020
CYE plan-13 C22 0.020
CYE plan-13 C16 0.020
CYE plan-13 N7 0.020
CYE plan-13 C15 0.020
CYE plan-13 C17 0.020
CYE plan-13 H17 0.020
CYE plan-13 N6 0.020
CYE plan-13 H18 0.020
CYE plan-13 C18 0.020
CYE plan-13 H16 0.020
CYE plan-14 N6 0.020
CYE plan-14 C15 0.020
CYE plan-14 C14 0.020
CYE plan-14 H16 0.020
CYE plan-15 C14 0.020
CYE plan-15 N6 0.020
CYE plan-15 O3 0.020
CYE plan-15 C13 0.020
CYE plan-15 H16 0.020
CYE plan-16 C13 0.020
CYE plan-16 C14 0.020
CYE plan-16 C10 0.020
CYE plan-16 N5 0.020
CYE plan-16 C9 0.020
CYE plan-16 C11 0.020
CYE plan-16 H11 0.020
CYE plan-16 N4 0.020
CYE plan-16 H12 0.020
CYE plan-16 C12 0.020
CYE plan-16 H10 0.020
CYE plan-17 N4 0.020
CYE plan-17 C9 0.020
CYE plan-17 C8 0.020
CYE plan-17 H10 0.020
CYE plan-18 C8 0.020
CYE plan-18 N4 0.020
CYE plan-18 O2 0.020
CYE plan-18 C7 0.020
CYE plan-18 H10 0.020
CYE plan-19 C7 0.020
CYE plan-19 C8 0.020
CYE plan-19 N2 0.020
CYE plan-19 N3 0.020
CYE plan-19 C4 0.020
CYE plan-19 C5 0.020
CYE plan-19 N15 0.020
CYE plan-19 H6 0.020
CYE plan-19 C6 0.020
CYE plan-19 H51 0.020
CYE plan-20 N15 0.020
CYE plan-20 C4 0.020
CYE plan-20 C44 0.020
CYE plan-20 H51 0.020
CYE plan-21 C44 0.020
CYE plan-21 N15 0.020
CYE plan-21 O8 0.020
CYE plan-21 C45 0.020
CYE plan-21 H51 0.020
CYE plan-22 N1 0.020
CYE plan-22 C42 0.020
CYE plan-22 C1 0.020
CYE plan-22 H1 0.020
CYE plan-23 C1 0.020
CYE plan-23 N1 0.020
CYE plan-23 O1 0.020
CYE plan-23 C40 0.020
CYE plan-23 H1 0.020
# ------------------------------------------------------
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