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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
VG3 VG3 'N-[(1S,2R)-1-benzyl-3-{[(1S)-2-(cycl' non-polymer 85 40 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG3
#
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
VG3 O77 O OS 0.000 0.000 0.000 0.000
VG3 S23 S ST 0.000 -0.441 -1.354 0.132
VG3 O76 O OS 0.000 -0.473 -1.937 1.446
VG3 C60 C CH2 0.000 0.526 -2.422 -0.928
VG3 H601 H H 0.000 0.489 -2.052 -1.955
VG3 H602 H H 0.000 0.123 -3.436 -0.892
VG3 C61 C CH2 0.000 1.981 -2.429 -0.438
VG3 H611 H H 0.000 1.975 -2.771 0.599
VG3 H612 H H 0.000 2.346 -1.401 -0.479
VG3 C64 C CH2 0.000 2.899 -3.334 -1.271
VG3 H641 H H 0.000 2.880 -2.978 -2.303
VG3 H642 H H 0.000 2.502 -4.350 -1.230
VG3 C67 C CH2 0.000 4.344 -3.325 -0.751
VG3 H671 H H 0.000 4.332 -3.666 0.286
VG3 H672 H H 0.000 4.710 -2.296 -0.790
VG3 C70 C CH3 0.000 5.267 -4.229 -1.579
VG3 H703 H H 0.000 6.199 -3.745 -1.733
VG3 H702 H H 0.000 5.430 -5.142 -1.064
VG3 H701 H H 0.000 4.820 -4.433 -2.519
VG3 C11 C CR6 0.000 -2.076 -1.477 -0.550
VG3 C10 C CR16 0.000 -2.732 -2.731 -0.543
VG3 H10 H H 0.000 -2.233 -3.602 -0.136
VG3 C9 C CR16 0.000 -4.038 -2.845 -1.068
VG3 H9 H H 0.000 -4.540 -3.805 -1.066
VG3 C8 C CR16 0.000 -4.695 -1.706 -1.598
VG3 H8 H H 0.000 -5.698 -1.799 -1.996
VG3 C12 C CR16 0.000 -2.724 -0.329 -1.078
VG3 H12 H H 0.000 -2.216 0.627 -1.079
VG3 C7 C CR6 0.000 -4.042 -0.437 -1.608
VG3 C1 C C 0.000 -4.702 0.768 -2.138
VG3 O6 O O 0.000 -4.183 1.535 -2.959
VG3 N2 N NH1 0.000 -5.954 0.992 -1.640
VG3 H2 H H 0.000 -6.220 0.513 -0.791
VG3 C3 C CH1 0.000 -6.941 1.891 -2.268
VG3 H3 H H 0.000 -6.541 2.260 -3.223
VG3 C5 C CH2 0.000 -8.261 1.124 -2.529
VG3 H5C1 H H 0.000 -8.886 1.762 -3.158
VG3 H5C2 H H 0.000 -8.747 0.980 -1.562
VG3 C13 C CR6 0.000 -8.069 -0.218 -3.203
VG3 C18 C CR16 0.000 -7.359 -0.314 -4.434
VG3 H18 H H 0.000 -6.956 0.580 -4.893
VG3 C17 C CR16 0.000 -7.177 -1.569 -5.059
VG3 H17 H H 0.000 -6.634 -1.633 -5.995
VG3 C16 C CR16 0.000 -7.703 -2.742 -4.464
VG3 H16 H H 0.000 -7.564 -3.703 -4.944
VG3 C15 C CR16 0.000 -8.410 -2.659 -3.241
VG3 H15 H H 0.000 -8.812 -3.556 -2.785
VG3 C14 C CR16 0.000 -8.592 -1.402 -2.612
VG3 H14 H H 0.000 -9.133 -1.342 -1.676
VG3 C4 C CH1 0.000 -7.125 3.072 -1.304
VG3 H4 H H 0.000 -7.486 2.681 -0.342
VG3 O19 O OH1 0.000 -8.060 4.008 -1.783
VG3 H19 H H 0.000 -7.797 4.892 -1.500
VG3 C21 C CH2 0.000 -5.801 3.817 -1.058
VG3 H211 H H 0.000 -5.324 4.034 -2.015
VG3 H212 H H 0.000 -5.139 3.190 -0.456
VG3 N22 N NH1 0.000 -6.067 5.061 -0.352
VG3 H22 H H 0.000 -6.828 5.095 0.312
VG3 C20 C CH1 0.000 -5.260 6.274 -0.578
VG3 H20 H H 0.000 -5.690 7.094 0.014
VG3 C24 C CH3 0.000 -3.810 6.039 -0.105
VG3 H243 H H 0.000 -3.502 6.841 0.517
VG3 H242 H H 0.000 -3.754 5.132 0.441
VG3 H241 H H 0.000 -3.165 5.982 -0.945
VG3 C38 C C 0.000 -5.283 6.683 -2.081
VG3 O41 O O 0.000 -4.433 6.298 -2.886
VG3 N39 N NH1 0.000 -6.335 7.471 -2.373
VG3 H39 H H 0.000 -6.949 7.749 -1.621
VG3 C40 C CH1 0.000 -6.632 7.945 -3.727
VG3 H40 H H 0.000 -6.102 7.314 -4.454
VG3 C47 C CH2 0.000 -8.153 7.854 -3.992
VG3 H471 H H 0.000 -8.672 8.462 -3.248
VG3 H472 H H 0.000 -8.461 6.812 -3.888
VG3 C46 C CH2 0.000 -8.507 8.360 -5.415
VG3 H461 H H 0.000 -9.593 8.342 -5.523
VG3 H462 H H 0.000 -8.058 7.678 -6.140
VG3 C45 C CH2 0.000 -7.984 9.801 -5.666
VG3 H451 H H 0.000 -8.571 10.487 -5.051
VG3 H452 H H 0.000 -8.137 10.039 -6.721
VG3 C44 C CH2 0.000 -6.482 9.945 -5.314
VG3 H441 H H 0.000 -6.223 11.004 -5.378
VG3 H442 H H 0.000 -5.910 9.387 -6.058
VG3 C43 C CH2 0.000 -6.139 9.403 -3.869
VG3 H432 H H 0.000 -6.633 10.030 -3.123
VG3 H431 H H 0.000 -5.059 9.440 -3.717
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
VG3 O77 n/a S23 START
VG3 S23 O77 C11 .
VG3 O76 S23 . .
VG3 C60 S23 C61 .
VG3 H601 C60 . .
VG3 H602 C60 . .
VG3 C61 C60 C64 .
VG3 H611 C61 . .
VG3 H612 C61 . .
VG3 C64 C61 C67 .
VG3 H641 C64 . .
VG3 H642 C64 . .
VG3 C67 C64 C70 .
VG3 H671 C67 . .
VG3 H672 C67 . .
VG3 C70 C67 H701 .
VG3 H703 C70 . .
VG3 H702 C70 . .
VG3 H701 C70 . .
VG3 C11 S23 C12 .
VG3 C10 C11 C9 .
VG3 H10 C10 . .
VG3 C9 C10 C8 .
VG3 H9 C9 . .
VG3 C8 C9 H8 .
VG3 H8 C8 . .
VG3 C12 C11 C7 .
VG3 H12 C12 . .
VG3 C7 C12 C1 .
VG3 C1 C7 N2 .
VG3 O6 C1 . .
VG3 N2 C1 C3 .
VG3 H2 N2 . .
VG3 C3 N2 C4 .
VG3 H3 C3 . .
VG3 C5 C3 C13 .
VG3 H5C1 C5 . .
VG3 H5C2 C5 . .
VG3 C13 C5 C18 .
VG3 C18 C13 C17 .
VG3 H18 C18 . .
VG3 C17 C18 C16 .
VG3 H17 C17 . .
VG3 C16 C17 C15 .
VG3 H16 C16 . .
VG3 C15 C16 C14 .
VG3 H15 C15 . .
VG3 C14 C15 H14 .
VG3 H14 C14 . .
VG3 C4 C3 C21 .
VG3 H4 C4 . .
VG3 O19 C4 H19 .
VG3 H19 O19 . .
VG3 C21 C4 N22 .
VG3 H211 C21 . .
VG3 H212 C21 . .
VG3 N22 C21 C20 .
VG3 H22 N22 . .
VG3 C20 N22 C38 .
VG3 H20 C20 . .
VG3 C24 C20 H241 .
VG3 H243 C24 . .
VG3 H242 C24 . .
VG3 H241 C24 . .
VG3 C38 C20 N39 .
VG3 O41 C38 . .
VG3 N39 C38 C40 .
VG3 H39 N39 . .
VG3 C40 N39 C47 .
VG3 H40 C40 . .
VG3 C47 C40 C46 .
VG3 H471 C47 . .
VG3 H472 C47 . .
VG3 C46 C47 C45 .
VG3 H461 C46 . .
VG3 H462 C46 . .
VG3 C45 C46 C44 .
VG3 H451 C45 . .
VG3 H452 C45 . .
VG3 C44 C45 C43 .
VG3 H441 C44 . .
VG3 H442 C44 . .
VG3 C43 C44 H431 .
VG3 H432 C43 . .
VG3 H431 C43 . END
VG3 C7 C8 . ADD
VG3 C13 C14 . ADD
VG3 C40 C43 . 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
VG3 N2 C1 single 1.330 0.020
VG3 O6 C1 double 1.220 0.020
VG3 C1 C7 single 1.500 0.020
VG3 C3 N2 single 1.450 0.020
VG3 C4 C3 single 1.524 0.020
VG3 C5 C3 single 1.524 0.020
VG3 O19 C4 single 1.432 0.020
VG3 C21 C4 single 1.524 0.020
VG3 C13 C5 single 1.511 0.020
VG3 C7 C8 single 1.390 0.020
VG3 C7 C12 double 1.390 0.020
VG3 C8 C9 double 1.390 0.020
VG3 C9 C10 single 1.390 0.020
VG3 C10 C11 double 1.390 0.020
VG3 C12 C11 single 1.390 0.020
VG3 C11 S23 single 1.595 0.020
VG3 C13 C14 single 1.390 0.020
VG3 C18 C13 double 1.390 0.020
VG3 C14 C15 double 1.390 0.020
VG3 C15 C16 single 1.390 0.020
VG3 C16 C17 double 1.390 0.020
VG3 C17 C18 single 1.390 0.020
VG3 C20 N22 single 1.450 0.020
VG3 C24 C20 single 1.524 0.020
VG3 C38 C20 single 1.500 0.020
VG3 N22 C21 single 1.450 0.020
VG3 C60 S23 single 1.662 0.020
VG3 O76 S23 double 1.436 0.020
VG3 S23 O77 double 1.436 0.020
VG3 N39 C38 single 1.330 0.020
VG3 O41 C38 double 1.220 0.020
VG3 C40 N39 single 1.450 0.020
VG3 C40 C43 single 1.524 0.020
VG3 C47 C40 single 1.524 0.020
VG3 C43 C44 single 1.524 0.020
VG3 C44 C45 single 1.524 0.020
VG3 C45 C46 single 1.524 0.020
VG3 C46 C47 single 1.524 0.020
VG3 C61 C60 single 1.524 0.020
VG3 C64 C61 single 1.524 0.020
VG3 C67 C64 single 1.524 0.020
VG3 C70 C67 single 1.513 0.020
VG3 H2 N2 single 1.010 0.020
VG3 H3 C3 single 1.099 0.020
VG3 H4 C4 single 1.099 0.020
VG3 H5C1 C5 single 1.092 0.020
VG3 H5C2 C5 single 1.092 0.020
VG3 H19 O19 single 0.967 0.020
VG3 H211 C21 single 1.092 0.020
VG3 H212 C21 single 1.092 0.020
VG3 H8 C8 single 1.083 0.020
VG3 H12 C12 single 1.083 0.020
VG3 H9 C9 single 1.083 0.020
VG3 H10 C10 single 1.083 0.020
VG3 H14 C14 single 1.083 0.020
VG3 H18 C18 single 1.083 0.020
VG3 H15 C15 single 1.083 0.020
VG3 H16 C16 single 1.083 0.020
VG3 H17 C17 single 1.083 0.020
VG3 H20 C20 single 1.099 0.020
VG3 H22 N22 single 1.010 0.020
VG3 H241 C24 single 1.059 0.020
VG3 H242 C24 single 1.059 0.020
VG3 H243 C24 single 1.059 0.020
VG3 H601 C60 single 1.092 0.020
VG3 H602 C60 single 1.092 0.020
VG3 H39 N39 single 1.010 0.020
VG3 H40 C40 single 1.099 0.020
VG3 H431 C43 single 1.092 0.020
VG3 H432 C43 single 1.092 0.020
VG3 H471 C47 single 1.092 0.020
VG3 H472 C47 single 1.092 0.020
VG3 H441 C44 single 1.092 0.020
VG3 H442 C44 single 1.092 0.020
VG3 H451 C45 single 1.092 0.020
VG3 H452 C45 single 1.092 0.020
VG3 H461 C46 single 1.092 0.020
VG3 H462 C46 single 1.092 0.020
VG3 H611 C61 single 1.092 0.020
VG3 H612 C61 single 1.092 0.020
VG3 H641 C64 single 1.092 0.020
VG3 H642 C64 single 1.092 0.020
VG3 H671 C67 single 1.092 0.020
VG3 H672 C67 single 1.092 0.020
VG3 H701 C70 single 1.059 0.020
VG3 H702 C70 single 1.059 0.020
VG3 H703 C70 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
VG3 O77 S23 O76 109.500 3.000
VG3 O77 S23 C60 109.500 3.000
VG3 O77 S23 C11 109.500 3.000
VG3 O76 S23 C60 109.500 3.000
VG3 O76 S23 C11 109.500 3.000
VG3 C60 S23 C11 109.500 3.000
VG3 S23 C60 H601 109.500 3.000
VG3 S23 C60 H602 109.500 3.000
VG3 S23 C60 C61 109.500 3.000
VG3 H601 C60 H602 107.900 3.000
VG3 H601 C60 C61 109.470 3.000
VG3 H602 C60 C61 109.470 3.000
VG3 C60 C61 H611 109.470 3.000
VG3 C60 C61 H612 109.470 3.000
VG3 C60 C61 C64 111.000 3.000
VG3 H611 C61 H612 107.900 3.000
VG3 H611 C61 C64 109.470 3.000
VG3 H612 C61 C64 109.470 3.000
VG3 C61 C64 H641 109.470 3.000
VG3 C61 C64 H642 109.470 3.000
VG3 C61 C64 C67 111.000 3.000
VG3 H641 C64 H642 107.900 3.000
VG3 H641 C64 C67 109.470 3.000
VG3 H642 C64 C67 109.470 3.000
VG3 C64 C67 H671 109.470 3.000
VG3 C64 C67 H672 109.470 3.000
VG3 C64 C67 C70 111.000 3.000
VG3 H671 C67 H672 107.900 3.000
VG3 H671 C67 C70 109.470 3.000
VG3 H672 C67 C70 109.470 3.000
VG3 C67 C70 H703 109.470 3.000
VG3 C67 C70 H702 109.470 3.000
VG3 C67 C70 H701 109.470 3.000
VG3 H703 C70 H702 109.470 3.000
VG3 H703 C70 H701 109.470 3.000
VG3 H702 C70 H701 109.470 3.000
VG3 S23 C11 C10 120.000 3.000
VG3 S23 C11 C12 120.000 3.000
VG3 C10 C11 C12 120.000 3.000
VG3 C11 C10 H10 120.000 3.000
VG3 C11 C10 C9 120.000 3.000
VG3 H10 C10 C9 120.000 3.000
VG3 C10 C9 H9 120.000 3.000
VG3 C10 C9 C8 120.000 3.000
VG3 H9 C9 C8 120.000 3.000
VG3 C9 C8 H8 120.000 3.000
VG3 C9 C8 C7 120.000 3.000
VG3 H8 C8 C7 120.000 3.000
VG3 C11 C12 H12 120.000 3.000
VG3 C11 C12 C7 120.000 3.000
VG3 H12 C12 C7 120.000 3.000
VG3 C12 C7 C1 120.000 3.000
VG3 C12 C7 C8 120.000 3.000
VG3 C1 C7 C8 120.000 3.000
VG3 C7 C1 O6 120.500 3.000
VG3 C7 C1 N2 120.000 3.000
VG3 O6 C1 N2 123.000 3.000
VG3 C1 N2 H2 120.000 3.000
VG3 C1 N2 C3 121.500 3.000
VG3 H2 N2 C3 118.500 3.000
VG3 N2 C3 H3 108.550 3.000
VG3 N2 C3 C5 110.000 3.000
VG3 N2 C3 C4 110.000 3.000
VG3 H3 C3 C5 108.340 3.000
VG3 H3 C3 C4 108.340 3.000
VG3 C5 C3 C4 111.000 3.000
VG3 C3 C5 H5C1 109.470 3.000
VG3 C3 C5 H5C2 109.470 3.000
VG3 C3 C5 C13 109.470 3.000
VG3 H5C1 C5 H5C2 107.900 3.000
VG3 H5C1 C5 C13 109.470 3.000
VG3 H5C2 C5 C13 109.470 3.000
VG3 C5 C13 C18 120.000 3.000
VG3 C5 C13 C14 120.000 3.000
VG3 C18 C13 C14 120.000 3.000
VG3 C13 C18 H18 120.000 3.000
VG3 C13 C18 C17 120.000 3.000
VG3 H18 C18 C17 120.000 3.000
VG3 C18 C17 H17 120.000 3.000
VG3 C18 C17 C16 120.000 3.000
VG3 H17 C17 C16 120.000 3.000
VG3 C17 C16 H16 120.000 3.000
VG3 C17 C16 C15 120.000 3.000
VG3 H16 C16 C15 120.000 3.000
VG3 C16 C15 H15 120.000 3.000
VG3 C16 C15 C14 120.000 3.000
VG3 H15 C15 C14 120.000 3.000
VG3 C15 C14 H14 120.000 3.000
VG3 C15 C14 C13 120.000 3.000
VG3 H14 C14 C13 120.000 3.000
VG3 C3 C4 H4 108.340 3.000
VG3 C3 C4 O19 109.470 3.000
VG3 C3 C4 C21 111.000 3.000
VG3 H4 C4 O19 109.470 3.000
VG3 H4 C4 C21 108.340 3.000
VG3 O19 C4 C21 109.470 3.000
VG3 C4 O19 H19 109.470 3.000
VG3 C4 C21 H211 109.470 3.000
VG3 C4 C21 H212 109.470 3.000
VG3 C4 C21 N22 110.000 3.000
VG3 H211 C21 H212 107.900 3.000
VG3 H211 C21 N22 109.470 3.000
VG3 H212 C21 N22 109.470 3.000
VG3 C21 N22 H22 118.500 3.000
VG3 C21 N22 C20 120.000 3.000
VG3 H22 N22 C20 118.500 3.000
VG3 N22 C20 H20 108.550 3.000
VG3 N22 C20 C24 110.000 3.000
VG3 N22 C20 C38 111.600 3.000
VG3 H20 C20 C24 108.340 3.000
VG3 H20 C20 C38 108.810 3.000
VG3 C24 C20 C38 109.470 3.000
VG3 C20 C24 H243 109.470 3.000
VG3 C20 C24 H242 109.470 3.000
VG3 C20 C24 H241 109.470 3.000
VG3 H243 C24 H242 109.470 3.000
VG3 H243 C24 H241 109.470 3.000
VG3 H242 C24 H241 109.470 3.000
VG3 C20 C38 O41 120.500 3.000
VG3 C20 C38 N39 116.500 3.000
VG3 O41 C38 N39 123.000 3.000
VG3 C38 N39 H39 120.000 3.000
VG3 C38 N39 C40 121.500 3.000
VG3 H39 N39 C40 118.500 3.000
VG3 N39 C40 H40 108.550 3.000
VG3 N39 C40 C47 110.000 3.000
VG3 N39 C40 C43 110.000 3.000
VG3 H40 C40 C47 108.340 3.000
VG3 H40 C40 C43 108.340 3.000
VG3 C47 C40 C43 109.470 3.000
VG3 C40 C47 H471 109.470 3.000
VG3 C40 C47 H472 109.470 3.000
VG3 C40 C47 C46 111.000 3.000
VG3 H471 C47 H472 107.900 3.000
VG3 H471 C47 C46 109.470 3.000
VG3 H472 C47 C46 109.470 3.000
VG3 C47 C46 H461 109.470 3.000
VG3 C47 C46 H462 109.470 3.000
VG3 C47 C46 C45 111.000 3.000
VG3 H461 C46 H462 107.900 3.000
VG3 H461 C46 C45 109.470 3.000
VG3 H462 C46 C45 109.470 3.000
VG3 C46 C45 H451 109.470 3.000
VG3 C46 C45 H452 109.470 3.000
VG3 C46 C45 C44 111.000 3.000
VG3 H451 C45 H452 107.900 3.000
VG3 H451 C45 C44 109.470 3.000
VG3 H452 C45 C44 109.470 3.000
VG3 C45 C44 H441 109.470 3.000
VG3 C45 C44 H442 109.470 3.000
VG3 C45 C44 C43 111.000 3.000
VG3 H441 C44 H442 107.900 3.000
VG3 H441 C44 C43 109.470 3.000
VG3 H442 C44 C43 109.470 3.000
VG3 C44 C43 H432 109.470 3.000
VG3 C44 C43 H431 109.470 3.000
VG3 C44 C43 C40 111.000 3.000
VG3 H432 C43 H431 107.900 3.000
VG3 H432 C43 C40 109.470 3.000
VG3 H431 C43 C40 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
VG3 var_1 O77 S23 C60 C61 65.333 20.000 1
VG3 var_2 S23 C60 C61 C64 179.277 20.000 3
VG3 var_3 C60 C61 C64 C67 -179.722 20.000 3
VG3 var_4 C61 C64 C67 C70 179.902 20.000 3
VG3 var_5 C64 C67 C70 H701 18.418 20.000 3
VG3 var_6 O77 S23 C11 C12 -1.141 20.000 1
VG3 CONST_1 S23 C11 C10 C9 180.000 0.000 0
VG3 CONST_2 C11 C10 C9 C8 0.000 0.000 0
VG3 CONST_3 C10 C9 C8 C7 0.000 0.000 0
VG3 CONST_4 S23 C11 C12 C7 180.000 0.000 0
VG3 CONST_5 C11 C12 C7 C1 180.000 0.000 0
VG3 CONST_6 C12 C7 C8 C9 0.000 0.000 0
VG3 var_7 C12 C7 C1 N2 -128.830 20.000 1
VG3 CONST_7 C7 C1 N2 C3 180.000 0.000 0
VG3 var_8 C1 N2 C3 C4 -112.721 20.000 3
VG3 var_9 N2 C3 C5 C13 -48.107 20.000 3
VG3 var_10 C3 C5 C13 C18 -55.009 20.000 2
VG3 CONST_8 C5 C13 C14 C15 180.000 0.000 0
VG3 CONST_9 C5 C13 C18 C17 180.000 0.000 0
VG3 CONST_10 C13 C18 C17 C16 0.000 0.000 0
VG3 CONST_11 C18 C17 C16 C15 0.000 0.000 0
VG3 CONST_12 C17 C16 C15 C14 0.000 0.000 0
VG3 CONST_13 C16 C15 C14 C13 0.000 0.000 0
VG3 var_11 N2 C3 C4 C21 59.480 20.000 3
VG3 var_12 C3 C4 O19 H19 -146.856 20.000 1
VG3 var_13 C3 C4 C21 N22 169.289 20.000 3
VG3 var_14 C4 C21 N22 C20 -146.654 20.000 3
VG3 var_15 C21 N22 C20 C38 57.306 20.000 3
VG3 var_16 N22 C20 C24 H241 109.421 20.000 3
VG3 var_17 N22 C20 C38 N39 86.932 20.000 3
VG3 CONST_14 C20 C38 N39 C40 180.000 0.000 0
VG3 var_18 C38 N39 C40 C47 138.036 20.000 3
VG3 var_19 N39 C40 C43 C44 180.000 20.000 3
VG3 var_20 N39 C40 C47 C46 180.000 20.000 3
VG3 var_21 C40 C47 C46 C45 -60.000 20.000 3
VG3 var_22 C47 C46 C45 C44 60.000 20.000 3
VG3 var_23 C46 C45 C44 C43 -60.000 20.000 3
VG3 var_24 C45 C44 C43 C40 60.000 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
VG3 chir_01 C3 N2 C4 C5 positiv
VG3 chir_02 C4 C3 O19 C21 positiv
VG3 chir_03 C20 N22 C24 C38 negativ
VG3 chir_04 S23 C11 C60 O76 positiv
VG3 chir_05 C40 N39 C43 C47 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
VG3 plan-1 C1 0.020
VG3 plan-1 N2 0.020
VG3 plan-1 O6 0.020
VG3 plan-1 C7 0.020
VG3 plan-1 H2 0.020
VG3 plan-2 N2 0.020
VG3 plan-2 C1 0.020
VG3 plan-2 C3 0.020
VG3 plan-2 H2 0.020
VG3 plan-3 C7 0.020
VG3 plan-3 C1 0.020
VG3 plan-3 C8 0.020
VG3 plan-3 C12 0.020
VG3 plan-3 C9 0.020
VG3 plan-3 C10 0.020
VG3 plan-3 C11 0.020
VG3 plan-3 H8 0.020
VG3 plan-3 H9 0.020
VG3 plan-3 H10 0.020
VG3 plan-3 S23 0.020
VG3 plan-3 H12 0.020
VG3 plan-4 C13 0.020
VG3 plan-4 C5 0.020
VG3 plan-4 C14 0.020
VG3 plan-4 C18 0.020
VG3 plan-4 C15 0.020
VG3 plan-4 C16 0.020
VG3 plan-4 C17 0.020
VG3 plan-4 H14 0.020
VG3 plan-4 H15 0.020
VG3 plan-4 H16 0.020
VG3 plan-4 H17 0.020
VG3 plan-4 H18 0.020
VG3 plan-5 N22 0.020
VG3 plan-5 C20 0.020
VG3 plan-5 C21 0.020
VG3 plan-5 H22 0.020
VG3 plan-6 C38 0.020
VG3 plan-6 C20 0.020
VG3 plan-6 N39 0.020
VG3 plan-6 O41 0.020
VG3 plan-6 H39 0.020
VG3 plan-7 N39 0.020
VG3 plan-7 C38 0.020
VG3 plan-7 C40 0.020
VG3 plan-7 H39 0.020
# ------------------------------------------------------
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