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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
VRS VRS 'VIRGINIAMYCIN S1 ' non-polymer 109 60 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VRS
#
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
VRS O9 O O 0.000 0.000 0.000 0.000
VRS C40 C C 0.000 -0.852 -0.754 0.427
VRS C41 C CR6 0.000 -0.727 -1.314 1.790
VRS C45 C CR6 0.000 0.376 -0.977 2.581
VRS O10 O OH1 0.000 1.331 -0.137 2.111
VRS H10 H H 0.000 2.021 -0.649 1.669
VRS C44 C CR16 0.000 0.473 -1.512 3.864
VRS H44 H H 0.000 1.311 -1.265 4.505
VRS C43 C CR16 0.000 -0.525 -2.364 4.300
VRS H43 H H 0.000 -0.478 -2.800 5.290
VRS C42 C CR16 0.000 -1.588 -2.657 3.457
VRS H42 H H 0.000 -2.370 -3.325 3.797
VRS N8 N NRD6 0.000 -1.661 -2.138 2.252
VRS N7 N NH1 0.000 -1.910 -1.079 -0.341
VRS HN7 H H 0.000 -2.618 -1.705 0.015
VRS C37 C CH1 0.000 -2.033 -0.525 -1.691
VRS H37 H H 0.000 -1.033 -0.424 -2.136
VRS C38 C C 0.000 -2.687 0.833 -1.622
VRS O8 O O 0.000 -3.875 0.962 -1.818
VRS N1 N NH1 0.000 -1.913 1.911 -1.324
VRS HN1 H H 0.000 -0.910 1.834 -1.228
VRS C36 C CH1 0.000 -2.882 -1.454 -2.559
VRS H36 H H 0.000 -3.437 -0.837 -3.279
VRS C39 C CH3 0.000 -1.962 -2.394 -3.344
VRS H393 H H 0.000 -2.547 -3.041 -3.947
VRS H392 H H 0.000 -1.317 -1.825 -3.963
VRS H391 H H 0.000 -1.384 -2.971 -2.669
VRS O7 O O2 -0.500 -3.874 -2.224 -1.739
VRS C29 C C 0.000 -5.095 -1.952 -1.709
VRS O6 O O -0.500 -5.532 -0.944 -2.307
VRS C28 C CH1 0.000 -6.057 -2.838 -0.954
VRS H28 H H 0.000 -5.568 -3.788 -0.698
VRS C30 C CR6 0.000 -7.243 -3.098 -1.848
VRS C35 C CR16 0.000 -7.654 -4.395 -2.092
VRS H35 H H 0.000 -7.122 -5.225 -1.643
VRS C34 C CR16 0.000 -8.744 -4.633 -2.908
VRS H34 H H 0.000 -9.070 -5.649 -3.094
VRS C33 C CR16 0.000 -9.417 -3.575 -3.488
VRS H33 H H 0.000 -10.269 -3.762 -4.130
VRS C32 C CR16 0.000 -9.003 -2.278 -3.248
VRS H32 H H 0.000 -9.531 -1.449 -3.703
VRS C31 C CR16 0.000 -7.917 -2.039 -2.429
VRS H31 H H 0.000 -7.593 -1.023 -2.242
VRS N6 N NH1 0.000 -6.476 -2.140 0.280
VRS HN6 H H 0.000 -6.036 -1.278 0.568
VRS C23 C C 0.000 -7.471 -2.699 1.013
VRS O4 O O 0.000 -7.820 -3.845 0.801
VRS C22 C CH1 0.000 -8.159 -1.960 2.112
VRS H22 H H 0.000 -7.584 -2.123 3.035
VRS C27 C CH2 0.000 -9.572 -2.536 2.332
VRS H271 H H 0.000 -9.518 -3.595 2.593
VRS H272 H H 0.000 -10.180 -2.414 1.433
VRS C26 C C 0.000 -10.200 -1.762 3.478
VRS O5 O O 0.000 -10.649 -2.326 4.443
VRS C25 C CH2 0.000 -10.238 -0.248 3.354
VRS H251 H H 0.000 -10.617 0.196 4.277
VRS H252 H H 0.000 -10.879 0.046 2.520
VRS C24 C CH2 0.000 -8.803 0.243 3.098
VRS H241 H H 0.000 -8.165 0.044 3.962
VRS H242 H H 0.000 -8.793 1.312 2.878
VRS N5 N N 0.000 -8.297 -0.512 1.923
VRS C11 C C 0.000 -8.026 0.152 0.793
VRS O3 O O 0.000 -7.893 -0.451 -0.255
VRS C10 C CH1 0.000 -7.899 1.656 0.745
VRS H2 H H 0.000 -8.742 2.115 1.280
VRS C13 C CH2 0.000 -7.924 2.092 -0.726
VRS H131 H H 0.000 -7.216 1.487 -1.296
VRS H132 H H 0.000 -7.642 3.144 -0.799
VRS C14 C CR6 0.000 -9.312 1.903 -1.283
VRS C19 C CR16 0.000 -9.611 0.779 -2.030
VRS H19 H H 0.000 -8.846 0.035 -2.218
VRS C18 C CR16 0.000 -10.884 0.603 -2.536
VRS H18 H H 0.000 -11.120 -0.281 -3.114
VRS C17 C CR16 0.000 -11.858 1.557 -2.304
VRS H17 H H 0.000 -12.856 1.422 -2.703
VRS C16 C CR16 0.000 -11.558 2.684 -1.562
VRS H16 H H 0.000 -12.320 3.432 -1.380
VRS C15 C CR16 0.000 -10.286 2.857 -1.051
VRS H15 H H 0.000 -10.051 3.740 -0.470
VRS N3 N N 0.000 -6.621 2.092 1.362
VRS C12 C CH3 0.000 -5.609 1.139 1.819
VRS H123 H H 0.000 -5.075 1.554 2.635
VRS H122 H H 0.000 -6.079 0.241 2.126
VRS H121 H H 0.000 -4.936 0.930 1.028
VRS C6 C C 0.000 -6.468 3.443 1.487
VRS O2 O O 0.000 -7.445 4.162 1.393
VRS C5 C CH1 0.000 -5.124 4.077 1.722
VRS H5 H H 0.000 -4.600 3.582 2.552
VRS C7 C CH2 0.000 -5.308 5.585 2.012
VRS H71 H H 0.000 -4.777 5.894 2.916
VRS H72 H H 0.000 -6.361 5.858 2.099
VRS C8 C CH2 0.000 -4.687 6.296 0.776
VRS H81 H H 0.000 -3.630 6.542 0.897
VRS H82 H H 0.000 -5.233 7.187 0.462
VRS C9 C CH2 0.000 -4.844 5.176 -0.307
VRS H91 H H 0.000 -4.238 5.322 -1.204
VRS H92 H H 0.000 -5.875 4.964 -0.597
VRS N2 N N 0.000 -4.303 4.032 0.478
VRS C2 C C 0.000 -3.311 3.186 0.188
VRS O1 O O 0.000 -2.936 2.387 1.026
VRS C1 C CH1 0.000 -2.613 3.200 -1.148
VRS H1 H H 0.000 -3.346 3.342 -1.954
VRS C3 C CH2 0.000 -1.583 4.333 -1.170
VRS H31A H H 0.000 -0.809 4.137 -0.425
VRS H32A H H 0.000 -2.078 5.279 -0.938
VRS C4 C CH3 0.000 -0.947 4.416 -2.559
VRS H43A H H 0.000 -0.466 3.499 -2.786
VRS H42A H H 0.000 -1.697 4.607 -3.284
VRS H41 H H 0.000 -0.233 5.200 -2.578
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
VRS O9 n/a C40 START
VRS C40 O9 N7 .
VRS C41 C40 C45 .
VRS C45 C41 C44 .
VRS O10 C45 H10 .
VRS H10 O10 . .
VRS C44 C45 C43 .
VRS H44 C44 . .
VRS C43 C44 C42 .
VRS H43 C43 . .
VRS C42 C43 N8 .
VRS H42 C42 . .
VRS N8 C42 . .
VRS N7 C40 C37 .
VRS HN7 N7 . .
VRS C37 N7 C36 .
VRS H37 C37 . .
VRS C38 C37 N1 .
VRS O8 C38 . .
VRS N1 C38 HN1 .
VRS HN1 N1 . .
VRS C36 C37 O7 .
VRS H36 C36 . .
VRS C39 C36 H391 .
VRS H393 C39 . .
VRS H392 C39 . .
VRS H391 C39 . .
VRS O7 C36 C29 .
VRS C29 O7 C28 .
VRS O6 C29 . .
VRS C28 C29 N6 .
VRS H28 C28 . .
VRS C30 C28 C35 .
VRS C35 C30 C34 .
VRS H35 C35 . .
VRS C34 C35 C33 .
VRS H34 C34 . .
VRS C33 C34 C32 .
VRS H33 C33 . .
VRS C32 C33 C31 .
VRS H32 C32 . .
VRS C31 C32 H31 .
VRS H31 C31 . .
VRS N6 C28 C23 .
VRS HN6 N6 . .
VRS C23 N6 C22 .
VRS O4 C23 . .
VRS C22 C23 C27 .
VRS H22 C22 . .
VRS C27 C22 C26 .
VRS H271 C27 . .
VRS H272 C27 . .
VRS C26 C27 C25 .
VRS O5 C26 . .
VRS C25 C26 C24 .
VRS H251 C25 . .
VRS H252 C25 . .
VRS C24 C25 N5 .
VRS H241 C24 . .
VRS H242 C24 . .
VRS N5 C24 C11 .
VRS C11 N5 C10 .
VRS O3 C11 . .
VRS C10 C11 N3 .
VRS H2 C10 . .
VRS C13 C10 C14 .
VRS H131 C13 . .
VRS H132 C13 . .
VRS C14 C13 C19 .
VRS C19 C14 C18 .
VRS H19 C19 . .
VRS C18 C19 C17 .
VRS H18 C18 . .
VRS C17 C18 C16 .
VRS H17 C17 . .
VRS C16 C17 C15 .
VRS H16 C16 . .
VRS C15 C16 H15 .
VRS H15 C15 . .
VRS N3 C10 C6 .
VRS C12 N3 H121 .
VRS H123 C12 . .
VRS H122 C12 . .
VRS H121 C12 . .
VRS C6 N3 C5 .
VRS O2 C6 . .
VRS C5 C6 C7 .
VRS H5 C5 . .
VRS C7 C5 C8 .
VRS H71 C7 . .
VRS H72 C7 . .
VRS C8 C7 C9 .
VRS H81 C8 . .
VRS H82 C8 . .
VRS C9 C8 N2 .
VRS H91 C9 . .
VRS H92 C9 . .
VRS N2 C9 C2 .
VRS C2 N2 C1 .
VRS O1 C2 . .
VRS C1 C2 C3 .
VRS H1 C1 . .
VRS C3 C1 C4 .
VRS H31A C3 . .
VRS H32A C3 . .
VRS C4 C3 H41 .
VRS H43A C4 . .
VRS H42A C4 . .
VRS H41 C4 . END
VRS N1 C1 . ADD
VRS N2 C5 . ADD
VRS C14 C15 . ADD
VRS N5 C22 . ADD
VRS C30 C31 . ADD
VRS C41 N8 . 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
VRS N1 C1 single 1.450 0.020
VRS N1 C38 single 1.330 0.020
VRS HN1 N1 single 1.010 0.020
VRS C1 C2 single 1.500 0.020
VRS C3 C1 single 1.524 0.020
VRS H1 C1 single 1.099 0.020
VRS O1 C2 double 1.220 0.020
VRS C2 N2 single 1.330 0.020
VRS C4 C3 single 1.513 0.020
VRS H31A C3 single 1.092 0.020
VRS H32A C3 single 1.092 0.020
VRS H41 C4 single 1.059 0.020
VRS H42A C4 single 1.059 0.020
VRS H43A C4 single 1.059 0.020
VRS N2 C5 single 1.455 0.020
VRS N2 C9 single 1.455 0.020
VRS C5 C6 single 1.500 0.020
VRS C7 C5 single 1.524 0.020
VRS H5 C5 single 1.099 0.020
VRS O2 C6 double 1.220 0.020
VRS C6 N3 single 1.330 0.020
VRS C8 C7 single 1.524 0.020
VRS H71 C7 single 1.092 0.020
VRS H72 C7 single 1.092 0.020
VRS C9 C8 single 1.524 0.020
VRS H81 C8 single 1.092 0.020
VRS H82 C8 single 1.092 0.020
VRS H91 C9 single 1.092 0.020
VRS H92 C9 single 1.092 0.020
VRS N3 C10 single 1.455 0.020
VRS C12 N3 single 1.455 0.020
VRS C10 C11 single 1.500 0.020
VRS C13 C10 single 1.524 0.020
VRS H2 C10 single 1.099 0.020
VRS O3 C11 double 1.220 0.020
VRS C11 N5 single 1.330 0.020
VRS H121 C12 single 1.059 0.020
VRS H122 C12 single 1.059 0.020
VRS H123 C12 single 1.059 0.020
VRS C14 C13 single 1.511 0.020
VRS H131 C13 single 1.092 0.020
VRS H132 C13 single 1.092 0.020
VRS C14 C15 double 1.390 0.020
VRS C19 C14 single 1.390 0.020
VRS C15 C16 single 1.390 0.020
VRS H15 C15 single 1.083 0.020
VRS C16 C17 double 1.390 0.020
VRS H16 C16 single 1.083 0.020
VRS C17 C18 single 1.390 0.020
VRS H17 C17 single 1.083 0.020
VRS C18 C19 double 1.390 0.020
VRS H18 C18 single 1.083 0.020
VRS H19 C19 single 1.083 0.020
VRS N5 C22 single 1.455 0.020
VRS N5 C24 single 1.455 0.020
VRS C22 C23 single 1.500 0.020
VRS C27 C22 single 1.524 0.020
VRS H22 C22 single 1.099 0.020
VRS O4 C23 double 1.220 0.020
VRS C23 N6 single 1.330 0.020
VRS C24 C25 single 1.524 0.020
VRS H241 C24 single 1.092 0.020
VRS H242 C24 single 1.092 0.020
VRS C25 C26 single 1.510 0.020
VRS H251 C25 single 1.092 0.020
VRS H252 C25 single 1.092 0.020
VRS C26 C27 single 1.510 0.020
VRS O5 C26 double 1.220 0.020
VRS H271 C27 single 1.092 0.020
VRS H272 C27 single 1.092 0.020
VRS N6 C28 single 1.450 0.020
VRS HN6 N6 single 1.010 0.020
VRS C28 C29 single 1.500 0.020
VRS C30 C28 single 1.480 0.020
VRS H28 C28 single 1.099 0.020
VRS O6 C29 deloc 1.220 0.020
VRS C29 O7 deloc 1.454 0.020
VRS C30 C31 double 1.390 0.020
VRS C35 C30 single 1.390 0.020
VRS C31 C32 single 1.390 0.020
VRS H31 C31 single 1.083 0.020
VRS C32 C33 double 1.390 0.020
VRS H32 C32 single 1.083 0.020
VRS C33 C34 single 1.390 0.020
VRS H33 C33 single 1.083 0.020
VRS C34 C35 double 1.390 0.020
VRS H34 C34 single 1.083 0.020
VRS H35 C35 single 1.083 0.020
VRS O7 C36 single 1.426 0.020
VRS C36 C37 single 1.524 0.020
VRS C39 C36 single 1.524 0.020
VRS H36 C36 single 1.099 0.020
VRS C38 C37 single 1.500 0.020
VRS C37 N7 single 1.450 0.020
VRS H37 C37 single 1.099 0.020
VRS O8 C38 double 1.220 0.020
VRS H391 C39 single 1.059 0.020
VRS H392 C39 single 1.059 0.020
VRS H393 C39 single 1.059 0.020
VRS N7 C40 single 1.330 0.020
VRS HN7 N7 single 1.010 0.020
VRS C40 O9 double 1.220 0.020
VRS C41 C40 single 1.500 0.020
VRS C41 N8 double 1.350 0.020
VRS C45 C41 single 1.487 0.020
VRS N8 C42 single 1.337 0.020
VRS C42 C43 double 1.390 0.020
VRS H42 C42 single 1.083 0.020
VRS C43 C44 single 1.390 0.020
VRS H43 C43 single 1.083 0.020
VRS C44 C45 double 1.390 0.020
VRS H44 C44 single 1.083 0.020
VRS O10 C45 single 1.362 0.020
VRS H10 O10 single 0.967 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
VRS O9 C40 C41 120.500 3.000
VRS O9 C40 N7 123.000 3.000
VRS C41 C40 N7 120.000 3.000
VRS C40 C41 C45 120.000 3.000
VRS C40 C41 N8 120.000 3.000
VRS C45 C41 N8 120.000 3.000
VRS C41 C45 O10 120.000 3.000
VRS C41 C45 C44 120.000 3.000
VRS O10 C45 C44 120.000 3.000
VRS C45 O10 H10 109.470 3.000
VRS C45 C44 H44 120.000 3.000
VRS C45 C44 C43 120.000 3.000
VRS H44 C44 C43 120.000 3.000
VRS C44 C43 H43 120.000 3.000
VRS C44 C43 C42 120.000 3.000
VRS H43 C43 C42 120.000 3.000
VRS C43 C42 H42 120.000 3.000
VRS C43 C42 N8 120.000 3.000
VRS H42 C42 N8 120.000 3.000
VRS C42 N8 C41 120.000 3.000
VRS C40 N7 HN7 120.000 3.000
VRS C40 N7 C37 121.500 3.000
VRS HN7 N7 C37 118.500 3.000
VRS N7 C37 H37 108.550 3.000
VRS N7 C37 C38 111.600 3.000
VRS N7 C37 C36 110.000 3.000
VRS H37 C37 C38 108.810 3.000
VRS H37 C37 C36 108.340 3.000
VRS C38 C37 C36 109.470 3.000
VRS C37 C38 O8 120.500 3.000
VRS C37 C38 N1 116.500 3.000
VRS O8 C38 N1 123.000 3.000
VRS C38 N1 HN1 120.000 3.000
VRS C38 N1 C1 121.500 3.000
VRS HN1 N1 C1 118.500 3.000
VRS C37 C36 H36 108.340 3.000
VRS C37 C36 C39 111.000 3.000
VRS C37 C36 O7 109.470 3.000
VRS H36 C36 C39 108.340 3.000
VRS H36 C36 O7 109.470 3.000
VRS C39 C36 O7 109.470 3.000
VRS C36 C39 H393 109.470 3.000
VRS C36 C39 H392 109.470 3.000
VRS C36 C39 H391 109.470 3.000
VRS H393 C39 H392 109.470 3.000
VRS H393 C39 H391 109.470 3.000
VRS H392 C39 H391 109.470 3.000
VRS C36 O7 C29 111.800 3.000
VRS O7 C29 O6 119.000 3.000
VRS O7 C29 C28 120.000 3.000
VRS O6 C29 C28 120.500 3.000
VRS C29 C28 H28 108.810 3.000
VRS C29 C28 C30 109.500 3.000
VRS C29 C28 N6 111.600 3.000
VRS H28 C28 C30 109.470 3.000
VRS H28 C28 N6 108.550 3.000
VRS C30 C28 N6 109.470 3.000
VRS C28 C30 C35 120.000 3.000
VRS C28 C30 C31 120.000 3.000
VRS C35 C30 C31 120.000 3.000
VRS C30 C35 H35 120.000 3.000
VRS C30 C35 C34 120.000 3.000
VRS H35 C35 C34 120.000 3.000
VRS C35 C34 H34 120.000 3.000
VRS C35 C34 C33 120.000 3.000
VRS H34 C34 C33 120.000 3.000
VRS C34 C33 H33 120.000 3.000
VRS C34 C33 C32 120.000 3.000
VRS H33 C33 C32 120.000 3.000
VRS C33 C32 H32 120.000 3.000
VRS C33 C32 C31 120.000 3.000
VRS H32 C32 C31 120.000 3.000
VRS C32 C31 H31 120.000 3.000
VRS C32 C31 C30 120.000 3.000
VRS H31 C31 C30 120.000 3.000
VRS C28 N6 HN6 118.500 3.000
VRS C28 N6 C23 121.500 3.000
VRS HN6 N6 C23 120.000 3.000
VRS N6 C23 O4 123.000 3.000
VRS N6 C23 C22 116.500 3.000
VRS O4 C23 C22 120.500 3.000
VRS C23 C22 H22 108.810 3.000
VRS C23 C22 C27 109.470 3.000
VRS C23 C22 N5 111.600 3.000
VRS H22 C22 C27 108.340 3.000
VRS H22 C22 N5 109.470 3.000
VRS C27 C22 N5 105.000 3.000
VRS C22 C27 H271 109.470 3.000
VRS C22 C27 H272 109.470 3.000
VRS C22 C27 C26 109.470 3.000
VRS H271 C27 H272 107.900 3.000
VRS H271 C27 C26 109.470 3.000
VRS H272 C27 C26 109.470 3.000
VRS C27 C26 O5 120.500 3.000
VRS C27 C26 C25 120.000 3.000
VRS O5 C26 C25 120.500 3.000
VRS C26 C25 H251 109.470 3.000
VRS C26 C25 H252 109.470 3.000
VRS C26 C25 C24 109.470 3.000
VRS H251 C25 H252 107.900 3.000
VRS H251 C25 C24 109.470 3.000
VRS H252 C25 C24 109.470 3.000
VRS C25 C24 H241 109.470 3.000
VRS C25 C24 H242 109.470 3.000
VRS C25 C24 N5 105.000 3.000
VRS H241 C24 H242 107.900 3.000
VRS H241 C24 N5 109.470 3.000
VRS H242 C24 N5 109.470 3.000
VRS C24 N5 C11 127.000 3.000
VRS C24 N5 C22 112.000 3.000
VRS C11 N5 C22 121.000 3.000
VRS N5 C11 O3 123.000 3.000
VRS N5 C11 C10 116.500 3.000
VRS O3 C11 C10 120.500 3.000
VRS C11 C10 H2 108.810 3.000
VRS C11 C10 C13 109.470 3.000
VRS C11 C10 N3 111.600 3.000
VRS H2 C10 C13 108.340 3.000
VRS H2 C10 N3 109.470 3.000
VRS C13 C10 N3 105.000 3.000
VRS C10 C13 H131 109.470 3.000
VRS C10 C13 H132 109.470 3.000
VRS C10 C13 C14 109.470 3.000
VRS H131 C13 H132 107.900 3.000
VRS H131 C13 C14 109.470 3.000
VRS H132 C13 C14 109.470 3.000
VRS C13 C14 C19 120.000 3.000
VRS C13 C14 C15 120.000 3.000
VRS C19 C14 C15 120.000 3.000
VRS C14 C19 H19 120.000 3.000
VRS C14 C19 C18 120.000 3.000
VRS H19 C19 C18 120.000 3.000
VRS C19 C18 H18 120.000 3.000
VRS C19 C18 C17 120.000 3.000
VRS H18 C18 C17 120.000 3.000
VRS C18 C17 H17 120.000 3.000
VRS C18 C17 C16 120.000 3.000
VRS H17 C17 C16 120.000 3.000
VRS C17 C16 H16 120.000 3.000
VRS C17 C16 C15 120.000 3.000
VRS H16 C16 C15 120.000 3.000
VRS C16 C15 H15 120.000 3.000
VRS C16 C15 C14 120.000 3.000
VRS H15 C15 C14 120.000 3.000
VRS C10 N3 C12 120.000 3.000
VRS C10 N3 C6 121.000 3.000
VRS C12 N3 C6 127.000 3.000
VRS N3 C12 H123 109.470 3.000
VRS N3 C12 H122 109.470 3.000
VRS N3 C12 H121 109.470 3.000
VRS H123 C12 H122 109.470 3.000
VRS H123 C12 H121 109.470 3.000
VRS H122 C12 H121 109.470 3.000
VRS N3 C6 O2 123.000 3.000
VRS N3 C6 C5 116.500 3.000
VRS O2 C6 C5 120.500 3.000
VRS C6 C5 H5 108.810 3.000
VRS C6 C5 C7 109.470 3.000
VRS C6 C5 N2 111.600 3.000
VRS H5 C5 C7 108.340 3.000
VRS H5 C5 N2 109.470 3.000
VRS C7 C5 N2 105.000 3.000
VRS C5 C7 H71 109.470 3.000
VRS C5 C7 H72 109.470 3.000
VRS C5 C7 C8 111.000 3.000
VRS H71 C7 H72 107.900 3.000
VRS H71 C7 C8 109.470 3.000
VRS H72 C7 C8 109.470 3.000
VRS C7 C8 H81 109.470 3.000
VRS C7 C8 H82 109.470 3.000
VRS C7 C8 C9 111.000 3.000
VRS H81 C8 H82 107.900 3.000
VRS H81 C8 C9 109.470 3.000
VRS H82 C8 C9 109.470 3.000
VRS C8 C9 H91 109.470 3.000
VRS C8 C9 H92 109.470 3.000
VRS C8 C9 N2 105.000 3.000
VRS H91 C9 H92 107.900 3.000
VRS H91 C9 N2 109.470 3.000
VRS H92 C9 N2 109.470 3.000
VRS C9 N2 C2 127.000 3.000
VRS C9 N2 C5 112.000 3.000
VRS C2 N2 C5 121.000 3.000
VRS N2 C2 O1 123.000 3.000
VRS N2 C2 C1 116.500 3.000
VRS O1 C2 C1 120.500 3.000
VRS C2 C1 H1 108.810 3.000
VRS C2 C1 C3 109.470 3.000
VRS C2 C1 N1 111.600 3.000
VRS H1 C1 C3 108.340 3.000
VRS H1 C1 N1 108.550 3.000
VRS C3 C1 N1 110.000 3.000
VRS C1 C3 H31A 109.470 3.000
VRS C1 C3 H32A 109.470 3.000
VRS C1 C3 C4 111.000 3.000
VRS H31A C3 H32A 107.900 3.000
VRS H31A C3 C4 109.470 3.000
VRS H32A C3 C4 109.470 3.000
VRS C3 C4 H43A 109.470 3.000
VRS C3 C4 H42A 109.470 3.000
VRS C3 C4 H41 109.470 3.000
VRS H43A C4 H42A 109.470 3.000
VRS H43A C4 H41 109.470 3.000
VRS H42A C4 H41 109.470 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
VRS var_1 O9 C40 C41 C45 -0.267 20.000 1
VRS CONST_1 C40 C41 N8 C42 180.000 0.000 0
VRS CONST_2 C40 C41 C45 C44 180.000 0.000 0
VRS var_2 C41 C45 O10 H10 -90.538 20.000 1
VRS CONST_3 C41 C45 C44 C43 0.000 0.000 0
VRS CONST_4 C45 C44 C43 C42 0.000 0.000 0
VRS CONST_5 C44 C43 C42 N8 0.000 0.000 0
VRS CONST_6 C43 C42 N8 C41 0.000 0.000 0
VRS CONST_7 O9 C40 N7 C37 0.000 0.000 0
VRS var_3 C40 N7 C37 C36 154.698 20.000 3
VRS var_4 N7 C37 C38 N1 82.418 20.000 3
VRS CONST_8 C37 C38 N1 C1 180.000 0.000 0
VRS var_5 C38 N1 C1 C2 75.072 20.000 3
VRS var_6 N7 C37 C36 O7 28.554 20.000 3
VRS var_7 C37 C36 C39 H391 59.993 20.000 3
VRS var_8 C37 C36 O7 C29 104.439 20.000 1
VRS var_9 C36 O7 C29 C28 174.862 20.000 1
VRS var_10 O7 C29 C28 N6 106.789 20.000 3
VRS var_11 C29 C28 C30 C35 127.216 20.000 1
VRS CONST_9 C28 C30 C31 C32 180.000 0.000 0
VRS CONST_10 C28 C30 C35 C34 180.000 0.000 0
VRS CONST_11 C30 C35 C34 C33 0.000 0.000 0
VRS CONST_12 C35 C34 C33 C32 0.000 0.000 0
VRS CONST_13 C34 C33 C32 C31 0.000 0.000 0
VRS CONST_14 C33 C32 C31 C30 0.000 0.000 0
VRS var_12 C29 C28 N6 C23 171.809 20.000 3
VRS CONST_15 C28 N6 C23 C22 180.000 0.000 0
VRS var_13 N6 C23 C22 C27 155.074 20.000 3
VRS var_14 C23 C22 C27 C26 180.000 20.000 3
VRS var_15 C22 C27 C26 C25 60.000 20.000 3
VRS var_16 C27 C26 C25 C24 -60.000 20.000 3
VRS var_17 C26 C25 C24 N5 60.000 20.000 3
VRS var_18 C25 C24 N5 C11 120.000 20.000 1
VRS var_19 C24 N5 C22 C23 180.000 20.000 3
VRS CONST_16 C24 N5 C11 C10 0.000 0.000 0
VRS var_20 N5 C11 C10 N3 73.839 20.000 3
VRS var_21 C11 C10 C13 C14 70.808 20.000 3
VRS var_22 C10 C13 C14 C19 -98.724 20.000 2
VRS CONST_17 C13 C14 C15 C16 180.000 0.000 0
VRS CONST_18 C13 C14 C19 C18 180.000 0.000 0
VRS CONST_19 C14 C19 C18 C17 0.000 0.000 0
VRS CONST_20 C19 C18 C17 C16 0.000 0.000 0
VRS CONST_21 C18 C17 C16 C15 0.000 0.000 0
VRS CONST_22 C17 C16 C15 C14 0.000 0.000 0
VRS var_23 C11 C10 N3 C6 -173.879 20.000 3
VRS var_24 C10 N3 C12 H121 89.997 20.000 1
VRS CONST_23 C10 N3 C6 C5 180.000 0.000 0
VRS var_25 N3 C6 C5 C7 -172.227 20.000 3
VRS var_26 C6 C5 C7 C8 -120.000 20.000 3
VRS var_27 C5 C7 C8 C9 30.000 20.000 3
VRS var_28 C7 C8 C9 N2 -60.000 20.000 3
VRS var_29 C8 C9 N2 C2 -120.000 20.000 1
VRS var_30 C9 N2 C5 C6 90.000 20.000 3
VRS CONST_24 C9 N2 C2 C1 0.000 0.000 0
VRS var_31 N2 C2 C1 C3 79.790 20.000 3
VRS var_32 C2 C1 C3 C4 -175.826 20.000 3
VRS var_33 C1 C3 C4 H41 179.992 20.000 3
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
VRS chir_01 C1 N1 C2 C3 negativ
VRS chir_02 C5 N2 C6 C7 positiv
VRS chir_03 C10 N3 C11 C13 positiv
VRS chir_04 C22 N5 C23 C27 positiv
VRS chir_05 C28 N6 C29 C30 positiv
VRS chir_06 C36 O7 C37 C39 negativ
VRS chir_07 C37 C36 C38 N7 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
VRS plan-1 N1 0.020
VRS plan-1 C1 0.020
VRS plan-1 C38 0.020
VRS plan-1 HN1 0.020
VRS plan-2 C2 0.020
VRS plan-2 C1 0.020
VRS plan-2 O1 0.020
VRS plan-2 N2 0.020
VRS plan-3 N2 0.020
VRS plan-3 C2 0.020
VRS plan-3 C5 0.020
VRS plan-3 C9 0.020
VRS plan-4 C6 0.020
VRS plan-4 C5 0.020
VRS plan-4 O2 0.020
VRS plan-4 N3 0.020
VRS plan-5 N3 0.020
VRS plan-5 C6 0.020
VRS plan-5 C10 0.020
VRS plan-5 C12 0.020
VRS plan-6 C11 0.020
VRS plan-6 C10 0.020
VRS plan-6 O3 0.020
VRS plan-6 N5 0.020
VRS plan-7 C14 0.020
VRS plan-7 C13 0.020
VRS plan-7 C15 0.020
VRS plan-7 C19 0.020
VRS plan-7 C16 0.020
VRS plan-7 C17 0.020
VRS plan-7 C18 0.020
VRS plan-7 H15 0.020
VRS plan-7 H16 0.020
VRS plan-7 H17 0.020
VRS plan-7 H18 0.020
VRS plan-7 H19 0.020
VRS plan-8 N5 0.020
VRS plan-8 C11 0.020
VRS plan-8 C22 0.020
VRS plan-8 C24 0.020
VRS plan-9 C23 0.020
VRS plan-9 C22 0.020
VRS plan-9 O4 0.020
VRS plan-9 N6 0.020
VRS plan-9 HN6 0.020
VRS plan-10 C26 0.020
VRS plan-10 C25 0.020
VRS plan-10 C27 0.020
VRS plan-10 O5 0.020
VRS plan-11 N6 0.020
VRS plan-11 C23 0.020
VRS plan-11 C28 0.020
VRS plan-11 HN6 0.020
VRS plan-12 C29 0.020
VRS plan-12 C28 0.020
VRS plan-12 O6 0.020
VRS plan-12 O7 0.020
VRS plan-13 C30 0.020
VRS plan-13 C28 0.020
VRS plan-13 C31 0.020
VRS plan-13 C35 0.020
VRS plan-13 C32 0.020
VRS plan-13 C33 0.020
VRS plan-13 C34 0.020
VRS plan-13 H31 0.020
VRS plan-13 H32 0.020
VRS plan-13 H33 0.020
VRS plan-13 H34 0.020
VRS plan-13 H35 0.020
VRS plan-14 C38 0.020
VRS plan-14 N1 0.020
VRS plan-14 C37 0.020
VRS plan-14 O8 0.020
VRS plan-14 HN1 0.020
VRS plan-15 N7 0.020
VRS plan-15 C37 0.020
VRS plan-15 C40 0.020
VRS plan-15 HN7 0.020
VRS plan-16 C40 0.020
VRS plan-16 N7 0.020
VRS plan-16 O9 0.020
VRS plan-16 C41 0.020
VRS plan-16 HN7 0.020
VRS plan-17 C41 0.020
VRS plan-17 C40 0.020
VRS plan-17 N8 0.020
VRS plan-17 C45 0.020
VRS plan-17 C42 0.020
VRS plan-17 C43 0.020
VRS plan-17 C44 0.020
VRS plan-17 H42 0.020
VRS plan-17 H43 0.020
VRS plan-17 H44 0.020
VRS plan-17 O10 0.020
# ------------------------------------------------------
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