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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
VG0 VG0 'N-{(1S,2R)-1-benzyl-2-hydroxy-3-[(1,' non-polymer 87 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VG0
#
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
VG0 O57 O O 0.000 0.000 0.000 0.000
VG0 C50 C C 0.000 0.507 0.601 -0.941
VG0 C49 C CH2 0.000 1.976 1.026 -0.969
VG0 H491 H H 0.000 2.649 0.210 -0.696
VG0 H492 H H 0.000 2.171 1.887 -0.326
VG0 C48 C CH2 0.000 2.208 1.414 -2.429
VG0 H481 H H 0.000 2.672 0.600 -2.990
VG0 H482 H H 0.000 2.828 2.309 -2.510
VG0 C47 C CH2 0.000 0.823 1.700 -2.998
VG0 H472 H H 0.000 0.714 1.312 -4.013
VG0 H471 H H 0.000 0.596 2.769 -2.992
VG0 N46 N N 0.000 -0.107 0.993 -2.097
VG0 C10 C CR6 0.000 -1.442 0.773 -2.410
VG0 C9 C CR16 0.000 -2.229 1.836 -2.897
VG0 H9 H H 0.000 -1.785 2.817 -3.017
VG0 C11 C CR16 0.000 -2.039 -0.518 -2.256
VG0 H11 H H 0.000 -1.438 -1.338 -1.883
VG0 C12 C CR6 0.000 -3.398 -0.747 -2.580
VG0 N38 N NH1 0.000 -3.956 -2.007 -2.423
VG0 H38 H H 0.000 -3.353 -2.736 -2.070
VG0 C39 C CH2 0.000 -5.348 -2.376 -2.724
VG0 H391 H H 0.000 -5.362 -3.369 -3.178
VG0 H392 H H 0.000 -5.765 -1.651 -3.426
VG0 C40 C CH3 0.000 -6.183 -2.387 -1.445
VG0 H403 H H 0.000 -6.820 -1.540 -1.427
VG0 H402 H H 0.000 -6.772 -3.268 -1.411
VG0 H401 H H 0.000 -5.542 -2.361 -0.600
VG0 C13 C CR16 0.000 -4.174 0.348 -3.073
VG0 H13 H H 0.000 -5.216 0.196 -3.329
VG0 C8 C CR6 0.000 -3.588 1.640 -3.231
VG0 C1 C C 0.000 -4.422 2.719 -3.750
VG0 O7 O O 0.000 -4.003 3.511 -4.592
VG0 N2 N NH1 0.000 -5.699 2.777 -3.268
VG0 H2 H H 0.000 -5.965 2.098 -2.569
VG0 C3 C CH1 0.000 -6.716 3.750 -3.690
VG0 H3 H H 0.000 -6.412 4.187 -4.652
VG0 C5 C CH2 0.000 -8.037 2.959 -3.894
VG0 H5C1 H H 0.000 -8.712 3.592 -4.475
VG0 H5C2 H H 0.000 -8.468 2.781 -2.906
VG0 C14 C CR6 0.000 -7.843 1.639 -4.606
VG0 C19 C CR16 0.000 -8.333 0.441 -4.030
VG0 H19 H H 0.000 -8.852 0.474 -3.081
VG0 C18 C CR16 0.000 -8.147 -0.801 -4.689
VG0 H18 H H 0.000 -8.525 -1.712 -4.241
VG0 C17 C CR16 0.000 -7.470 -0.854 -5.929
VG0 H17 H H 0.000 -7.331 -1.803 -6.432
VG0 C16 C CR16 0.000 -6.975 0.336 -6.512
VG0 H16 H H 0.000 -6.453 0.299 -7.459
VG0 C15 C CR16 0.000 -7.163 1.572 -5.857
VG0 H15 H H 0.000 -6.785 2.481 -6.310
VG0 C4 C CH1 0.000 -6.757 4.855 -2.638
VG0 H4 H H 0.000 -6.819 4.395 -1.642
VG0 O21 O OH1 0.000 -7.917 5.643 -2.850
VG0 H21 H H 0.000 -7.749 6.545 -2.549
VG0 C6 C CH2 0.000 -5.563 5.792 -2.671
VG0 H6C1 H H 0.000 -5.424 6.145 -3.696
VG0 H6C2 H H 0.000 -4.676 5.239 -2.355
VG0 N20 N NH1 0.000 -5.769 6.938 -1.782
VG0 H20 H H 0.000 -6.490 6.911 -1.076
VG0 C59 C CT 0.000 -4.907 8.140 -1.928
VG0 C61 C CH3 0.000 -3.447 7.691 -1.668
VG0 H613 H H 0.000 -2.952 8.412 -1.067
VG0 H612 H H 0.000 -3.443 6.757 -1.166
VG0 H611 H H 0.000 -2.933 7.594 -2.591
VG0 C65 C CH3 0.000 -5.286 9.217 -0.886
VG0 H653 H H 0.000 -5.236 10.178 -1.330
VG0 H652 H H 0.000 -6.273 9.045 -0.537
VG0 H651 H H 0.000 -4.614 9.175 -0.067
VG0 C69 C CH2 0.000 -5.050 8.696 -3.379
VG0 H691 H H 0.000 -4.730 7.893 -4.047
VG0 H692 H H 0.000 -4.351 9.532 -3.457
VG0 C70 C CH2 0.000 -6.462 9.165 -3.776
VG0 H701 H H 0.000 -6.768 9.945 -3.076
VG0 H702 H H 0.000 -7.139 8.312 -3.687
VG0 C73 C CH2 0.000 -6.513 9.713 -5.208
VG0 H731 H H 0.000 -6.183 8.909 -5.869
VG0 H732 H H 0.000 -5.802 10.540 -5.259
VG0 C76 C CH1 0.000 -7.905 10.202 -5.649
VG0 H76 H H 0.000 -8.582 9.338 -5.703
VG0 C83 C CH3 0.000 -8.498 11.236 -4.672
VG0 H833 H H 0.000 -8.798 12.101 -5.207
VG0 H832 H H 0.000 -9.340 10.820 -4.180
VG0 H831 H H 0.000 -7.769 11.505 -3.951
VG0 C79 C CH3 0.000 -7.802 10.836 -7.040
VG0 H793 H H 0.000 -7.340 11.786 -6.963
VG0 H792 H H 0.000 -7.222 10.213 -7.671
VG0 H791 H H 0.000 -8.772 10.948 -7.451
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
VG0 O57 n/a C50 START
VG0 C50 O57 N46 .
VG0 C49 C50 C48 .
VG0 H491 C49 . .
VG0 H492 C49 . .
VG0 C48 C49 C47 .
VG0 H481 C48 . .
VG0 H482 C48 . .
VG0 C47 C48 H471 .
VG0 H472 C47 . .
VG0 H471 C47 . .
VG0 N46 C50 C10 .
VG0 C10 N46 C11 .
VG0 C9 C10 H9 .
VG0 H9 C9 . .
VG0 C11 C10 C12 .
VG0 H11 C11 . .
VG0 C12 C11 C13 .
VG0 N38 C12 C39 .
VG0 H38 N38 . .
VG0 C39 N38 C40 .
VG0 H391 C39 . .
VG0 H392 C39 . .
VG0 C40 C39 H401 .
VG0 H403 C40 . .
VG0 H402 C40 . .
VG0 H401 C40 . .
VG0 C13 C12 C8 .
VG0 H13 C13 . .
VG0 C8 C13 C1 .
VG0 C1 C8 N2 .
VG0 O7 C1 . .
VG0 N2 C1 C3 .
VG0 H2 N2 . .
VG0 C3 N2 C4 .
VG0 H3 C3 . .
VG0 C5 C3 C14 .
VG0 H5C1 C5 . .
VG0 H5C2 C5 . .
VG0 C14 C5 C19 .
VG0 C19 C14 C18 .
VG0 H19 C19 . .
VG0 C18 C19 C17 .
VG0 H18 C18 . .
VG0 C17 C18 C16 .
VG0 H17 C17 . .
VG0 C16 C17 C15 .
VG0 H16 C16 . .
VG0 C15 C16 H15 .
VG0 H15 C15 . .
VG0 C4 C3 C6 .
VG0 H4 C4 . .
VG0 O21 C4 H21 .
VG0 H21 O21 . .
VG0 C6 C4 N20 .
VG0 H6C1 C6 . .
VG0 H6C2 C6 . .
VG0 N20 C6 C59 .
VG0 H20 N20 . .
VG0 C59 N20 C69 .
VG0 C61 C59 H611 .
VG0 H613 C61 . .
VG0 H612 C61 . .
VG0 H611 C61 . .
VG0 C65 C59 H651 .
VG0 H653 C65 . .
VG0 H652 C65 . .
VG0 H651 C65 . .
VG0 C69 C59 C70 .
VG0 H691 C69 . .
VG0 H692 C69 . .
VG0 C70 C69 C73 .
VG0 H701 C70 . .
VG0 H702 C70 . .
VG0 C73 C70 C76 .
VG0 H731 C73 . .
VG0 H732 C73 . .
VG0 C76 C73 C79 .
VG0 H76 C76 . .
VG0 C83 C76 H831 .
VG0 H833 C83 . .
VG0 H832 C83 . .
VG0 H831 C83 . .
VG0 C79 C76 H791 .
VG0 H793 C79 . .
VG0 H792 C79 . .
VG0 H791 C79 . END
VG0 C8 C9 . ADD
VG0 C14 C15 . ADD
VG0 N46 C47 . 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
VG0 N2 C1 single 1.330 0.020
VG0 O7 C1 double 1.220 0.020
VG0 C1 C8 single 1.500 0.020
VG0 C3 N2 single 1.450 0.020
VG0 C4 C3 single 1.524 0.020
VG0 C5 C3 single 1.524 0.020
VG0 C6 C4 single 1.524 0.020
VG0 O21 C4 single 1.432 0.020
VG0 C14 C5 single 1.511 0.020
VG0 N20 C6 single 1.450 0.020
VG0 C8 C9 single 1.390 0.020
VG0 C8 C13 double 1.390 0.020
VG0 C9 C10 double 1.390 0.020
VG0 C11 C10 single 1.390 0.020
VG0 C10 N46 single 1.400 0.020
VG0 C12 C11 double 1.390 0.020
VG0 C13 C12 single 1.390 0.020
VG0 N38 C12 single 1.350 0.020
VG0 C14 C15 single 1.390 0.020
VG0 C19 C14 double 1.390 0.020
VG0 C15 C16 double 1.390 0.020
VG0 C16 C17 single 1.390 0.020
VG0 C17 C18 double 1.390 0.020
VG0 C18 C19 single 1.390 0.020
VG0 C59 N20 single 1.450 0.020
VG0 C39 N38 single 1.450 0.020
VG0 C40 C39 single 1.513 0.020
VG0 N46 C47 single 1.455 0.020
VG0 N46 C50 single 1.330 0.020
VG0 C47 C48 single 1.524 0.020
VG0 C48 C49 single 1.524 0.020
VG0 C49 C50 single 1.510 0.020
VG0 C50 O57 double 1.220 0.020
VG0 C61 C59 single 1.524 0.020
VG0 C65 C59 single 1.524 0.020
VG0 C69 C59 single 1.524 0.020
VG0 C70 C69 single 1.524 0.020
VG0 C73 C70 single 1.524 0.020
VG0 C76 C73 single 1.524 0.020
VG0 C79 C76 single 1.524 0.020
VG0 C83 C76 single 1.524 0.020
VG0 H2 N2 single 1.010 0.020
VG0 H3 C3 single 1.099 0.020
VG0 H4 C4 single 1.099 0.020
VG0 H5C1 C5 single 1.092 0.020
VG0 H5C2 C5 single 1.092 0.020
VG0 H6C1 C6 single 1.092 0.020
VG0 H6C2 C6 single 1.092 0.020
VG0 H21 O21 single 0.967 0.020
VG0 H20 N20 single 1.010 0.020
VG0 H9 C9 single 1.083 0.020
VG0 H13 C13 single 1.083 0.020
VG0 H11 C11 single 1.083 0.020
VG0 H38 N38 single 1.010 0.020
VG0 H15 C15 single 1.083 0.020
VG0 H19 C19 single 1.083 0.020
VG0 H16 C16 single 1.083 0.020
VG0 H17 C17 single 1.083 0.020
VG0 H18 C18 single 1.083 0.020
VG0 H391 C39 single 1.092 0.020
VG0 H392 C39 single 1.092 0.020
VG0 H401 C40 single 1.059 0.020
VG0 H402 C40 single 1.059 0.020
VG0 H403 C40 single 1.059 0.020
VG0 H471 C47 single 1.092 0.020
VG0 H472 C47 single 1.092 0.020
VG0 H481 C48 single 1.092 0.020
VG0 H482 C48 single 1.092 0.020
VG0 H491 C49 single 1.092 0.020
VG0 H492 C49 single 1.092 0.020
VG0 H611 C61 single 1.059 0.020
VG0 H612 C61 single 1.059 0.020
VG0 H613 C61 single 1.059 0.020
VG0 H651 C65 single 1.059 0.020
VG0 H652 C65 single 1.059 0.020
VG0 H653 C65 single 1.059 0.020
VG0 H691 C69 single 1.092 0.020
VG0 H692 C69 single 1.092 0.020
VG0 H701 C70 single 1.092 0.020
VG0 H702 C70 single 1.092 0.020
VG0 H731 C73 single 1.092 0.020
VG0 H732 C73 single 1.092 0.020
VG0 H76 C76 single 1.099 0.020
VG0 H791 C79 single 1.059 0.020
VG0 H792 C79 single 1.059 0.020
VG0 H793 C79 single 1.059 0.020
VG0 H831 C83 single 1.059 0.020
VG0 H832 C83 single 1.059 0.020
VG0 H833 C83 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
VG0 O57 C50 C49 120.500 3.000
VG0 O57 C50 N46 123.000 3.000
VG0 C49 C50 N46 116.500 3.000
VG0 C50 C49 H491 109.470 3.000
VG0 C50 C49 H492 109.470 3.000
VG0 C50 C49 C48 109.470 3.000
VG0 H491 C49 H492 107.900 3.000
VG0 H491 C49 C48 109.470 3.000
VG0 H492 C49 C48 109.470 3.000
VG0 C49 C48 H481 109.470 3.000
VG0 C49 C48 H482 109.470 3.000
VG0 C49 C48 C47 111.000 3.000
VG0 H481 C48 H482 107.900 3.000
VG0 H481 C48 C47 109.470 3.000
VG0 H482 C48 C47 109.470 3.000
VG0 C48 C47 H472 109.470 3.000
VG0 C48 C47 H471 109.470 3.000
VG0 C48 C47 N46 105.000 3.000
VG0 H472 C47 H471 107.900 3.000
VG0 H472 C47 N46 109.470 3.000
VG0 H471 C47 N46 109.470 3.000
VG0 C50 N46 C10 120.000 3.000
VG0 C50 N46 C47 127.000 3.000
VG0 C10 N46 C47 120.000 3.000
VG0 N46 C10 C9 120.000 3.000
VG0 N46 C10 C11 120.000 3.000
VG0 C9 C10 C11 120.000 3.000
VG0 C10 C9 H9 120.000 3.000
VG0 C10 C9 C8 120.000 3.000
VG0 H9 C9 C8 120.000 3.000
VG0 C10 C11 H11 120.000 3.000
VG0 C10 C11 C12 120.000 3.000
VG0 H11 C11 C12 120.000 3.000
VG0 C11 C12 N38 120.000 3.000
VG0 C11 C12 C13 120.000 3.000
VG0 N38 C12 C13 120.000 3.000
VG0 C12 N38 H38 120.000 3.000
VG0 C12 N38 C39 120.000 3.000
VG0 H38 N38 C39 118.500 3.000
VG0 N38 C39 H391 109.470 3.000
VG0 N38 C39 H392 109.470 3.000
VG0 N38 C39 C40 112.000 3.000
VG0 H391 C39 H392 107.900 3.000
VG0 H391 C39 C40 109.470 3.000
VG0 H392 C39 C40 109.470 3.000
VG0 C39 C40 H403 109.470 3.000
VG0 C39 C40 H402 109.470 3.000
VG0 C39 C40 H401 109.470 3.000
VG0 H403 C40 H402 109.470 3.000
VG0 H403 C40 H401 109.470 3.000
VG0 H402 C40 H401 109.470 3.000
VG0 C12 C13 H13 120.000 3.000
VG0 C12 C13 C8 120.000 3.000
VG0 H13 C13 C8 120.000 3.000
VG0 C13 C8 C1 120.000 3.000
VG0 C13 C8 C9 120.000 3.000
VG0 C1 C8 C9 120.000 3.000
VG0 C8 C1 O7 120.500 3.000
VG0 C8 C1 N2 120.000 3.000
VG0 O7 C1 N2 123.000 3.000
VG0 C1 N2 H2 120.000 3.000
VG0 C1 N2 C3 121.500 3.000
VG0 H2 N2 C3 118.500 3.000
VG0 N2 C3 H3 108.550 3.000
VG0 N2 C3 C5 110.000 3.000
VG0 N2 C3 C4 110.000 3.000
VG0 H3 C3 C5 108.340 3.000
VG0 H3 C3 C4 108.340 3.000
VG0 C5 C3 C4 111.000 3.000
VG0 C3 C5 H5C1 109.470 3.000
VG0 C3 C5 H5C2 109.470 3.000
VG0 C3 C5 C14 109.470 3.000
VG0 H5C1 C5 H5C2 107.900 3.000
VG0 H5C1 C5 C14 109.470 3.000
VG0 H5C2 C5 C14 109.470 3.000
VG0 C5 C14 C19 120.000 3.000
VG0 C5 C14 C15 120.000 3.000
VG0 C19 C14 C15 120.000 3.000
VG0 C14 C19 H19 120.000 3.000
VG0 C14 C19 C18 120.000 3.000
VG0 H19 C19 C18 120.000 3.000
VG0 C19 C18 H18 120.000 3.000
VG0 C19 C18 C17 120.000 3.000
VG0 H18 C18 C17 120.000 3.000
VG0 C18 C17 H17 120.000 3.000
VG0 C18 C17 C16 120.000 3.000
VG0 H17 C17 C16 120.000 3.000
VG0 C17 C16 H16 120.000 3.000
VG0 C17 C16 C15 120.000 3.000
VG0 H16 C16 C15 120.000 3.000
VG0 C16 C15 H15 120.000 3.000
VG0 C16 C15 C14 120.000 3.000
VG0 H15 C15 C14 120.000 3.000
VG0 C3 C4 H4 108.340 3.000
VG0 C3 C4 O21 109.470 3.000
VG0 C3 C4 C6 111.000 3.000
VG0 H4 C4 O21 109.470 3.000
VG0 H4 C4 C6 108.340 3.000
VG0 O21 C4 C6 109.470 3.000
VG0 C4 O21 H21 109.470 3.000
VG0 C4 C6 H6C1 109.470 3.000
VG0 C4 C6 H6C2 109.470 3.000
VG0 C4 C6 N20 110.000 3.000
VG0 H6C1 C6 H6C2 107.900 3.000
VG0 H6C1 C6 N20 109.470 3.000
VG0 H6C2 C6 N20 109.470 3.000
VG0 C6 N20 H20 118.500 3.000
VG0 C6 N20 C59 120.000 3.000
VG0 H20 N20 C59 118.500 3.000
VG0 N20 C59 C61 110.000 3.000
VG0 N20 C59 C65 110.000 3.000
VG0 N20 C59 C69 110.000 3.000
VG0 C61 C59 C65 111.000 3.000
VG0 C61 C59 C69 111.000 3.000
VG0 C65 C59 C69 111.000 3.000
VG0 C59 C61 H613 109.470 3.000
VG0 C59 C61 H612 109.470 3.000
VG0 C59 C61 H611 109.470 3.000
VG0 H613 C61 H612 109.470 3.000
VG0 H613 C61 H611 109.470 3.000
VG0 H612 C61 H611 109.470 3.000
VG0 C59 C65 H653 109.470 3.000
VG0 C59 C65 H652 109.470 3.000
VG0 C59 C65 H651 109.470 3.000
VG0 H653 C65 H652 109.470 3.000
VG0 H653 C65 H651 109.470 3.000
VG0 H652 C65 H651 109.470 3.000
VG0 C59 C69 H691 109.470 3.000
VG0 C59 C69 H692 109.470 3.000
VG0 C59 C69 C70 111.000 3.000
VG0 H691 C69 H692 107.900 3.000
VG0 H691 C69 C70 109.470 3.000
VG0 H692 C69 C70 109.470 3.000
VG0 C69 C70 H701 109.470 3.000
VG0 C69 C70 H702 109.470 3.000
VG0 C69 C70 C73 111.000 3.000
VG0 H701 C70 H702 107.900 3.000
VG0 H701 C70 C73 109.470 3.000
VG0 H702 C70 C73 109.470 3.000
VG0 C70 C73 H731 109.470 3.000
VG0 C70 C73 H732 109.470 3.000
VG0 C70 C73 C76 111.000 3.000
VG0 H731 C73 H732 107.900 3.000
VG0 H731 C73 C76 109.470 3.000
VG0 H732 C73 C76 109.470 3.000
VG0 C73 C76 H76 108.340 3.000
VG0 C73 C76 C83 111.000 3.000
VG0 C73 C76 C79 111.000 3.000
VG0 H76 C76 C83 108.340 3.000
VG0 H76 C76 C79 108.340 3.000
VG0 C83 C76 C79 111.000 3.000
VG0 C76 C83 H833 109.470 3.000
VG0 C76 C83 H832 109.470 3.000
VG0 C76 C83 H831 109.470 3.000
VG0 H833 C83 H832 109.470 3.000
VG0 H833 C83 H831 109.470 3.000
VG0 H832 C83 H831 109.470 3.000
VG0 C76 C79 H793 109.470 3.000
VG0 C76 C79 H792 109.470 3.000
VG0 C76 C79 H791 109.470 3.000
VG0 H793 C79 H792 109.470 3.000
VG0 H793 C79 H791 109.470 3.000
VG0 H792 C79 H791 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
VG0 var_1 O57 C50 C49 C48 180.000 20.000 3
VG0 var_2 C50 C49 C48 C47 30.000 20.000 3
VG0 var_3 C49 C48 C47 N46 -30.000 20.000 3
VG0 CONST_1 O57 C50 N46 C10 0.000 0.000 0
VG0 var_4 C50 N46 C47 C48 0.000 20.000 1
VG0 var_5 C50 N46 C10 C11 -48.485 20.000 1
VG0 CONST_2 N46 C10 C9 C8 180.000 0.000 0
VG0 CONST_3 N46 C10 C11 C12 180.000 0.000 0
VG0 CONST_4 C10 C11 C12 C13 0.000 0.000 0
VG0 var_6 C11 C12 N38 C39 -179.907 20.000 1
VG0 var_7 C12 N38 C39 C40 -98.932 20.000 3
VG0 var_8 N38 C39 C40 H401 -13.732 20.000 3
VG0 CONST_5 C11 C12 C13 C8 0.000 0.000 0
VG0 CONST_6 C12 C13 C8 C1 180.000 0.000 0
VG0 CONST_7 C13 C8 C9 C10 0.000 0.000 0
VG0 var_9 C13 C8 C1 N2 41.390 20.000 1
VG0 CONST_8 C8 C1 N2 C3 180.000 0.000 0
VG0 var_10 C1 N2 C3 C4 -99.335 20.000 3
VG0 var_11 N2 C3 C5 C14 -42.650 20.000 3
VG0 var_12 C3 C5 C14 C19 126.493 20.000 2
VG0 CONST_9 C5 C14 C15 C16 180.000 0.000 0
VG0 CONST_10 C5 C14 C19 C18 180.000 0.000 0
VG0 CONST_11 C14 C19 C18 C17 0.000 0.000 0
VG0 CONST_12 C19 C18 C17 C16 0.000 0.000 0
VG0 CONST_13 C18 C17 C16 C15 0.000 0.000 0
VG0 CONST_14 C17 C16 C15 C14 0.000 0.000 0
VG0 var_13 N2 C3 C4 C6 73.146 20.000 3
VG0 var_14 C3 C4 O21 H21 -150.828 20.000 1
VG0 var_15 C3 C4 C6 N20 171.222 20.000 3
VG0 var_16 C4 C6 N20 C59 -163.887 20.000 3
VG0 var_17 C6 N20 C59 C69 58.174 20.000 1
VG0 var_18 N20 C59 C61 H611 102.339 20.000 1
VG0 var_19 N20 C59 C65 H651 99.137 20.000 1
VG0 var_20 N20 C59 C69 C70 61.990 20.000 1
VG0 var_21 C59 C69 C70 C73 179.247 20.000 3
VG0 var_22 C69 C70 C73 C76 -179.688 20.000 3
VG0 var_23 C70 C73 C76 C79 175.007 20.000 3
VG0 var_24 C73 C76 C83 H831 7.584 20.000 3
VG0 var_25 C73 C76 C79 H791 165.668 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
VG0 chir_01 C3 N2 C4 C5 positiv
VG0 chir_02 C4 C3 C6 O21 negativ
VG0 chir_03 C59 N20 C61 C65 positiv
VG0 chir_04 C76 C73 C79 C83 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
VG0 plan-1 C1 0.020
VG0 plan-1 N2 0.020
VG0 plan-1 O7 0.020
VG0 plan-1 C8 0.020
VG0 plan-1 H2 0.020
VG0 plan-2 N2 0.020
VG0 plan-2 C1 0.020
VG0 plan-2 C3 0.020
VG0 plan-2 H2 0.020
VG0 plan-3 C8 0.020
VG0 plan-3 C1 0.020
VG0 plan-3 C9 0.020
VG0 plan-3 C13 0.020
VG0 plan-3 C10 0.020
VG0 plan-3 C11 0.020
VG0 plan-3 C12 0.020
VG0 plan-3 H9 0.020
VG0 plan-3 N46 0.020
VG0 plan-3 H11 0.020
VG0 plan-3 N38 0.020
VG0 plan-3 H13 0.020
VG0 plan-3 H38 0.020
VG0 plan-4 C14 0.020
VG0 plan-4 C5 0.020
VG0 plan-4 C15 0.020
VG0 plan-4 C19 0.020
VG0 plan-4 C16 0.020
VG0 plan-4 C17 0.020
VG0 plan-4 C18 0.020
VG0 plan-4 H15 0.020
VG0 plan-4 H16 0.020
VG0 plan-4 H17 0.020
VG0 plan-4 H18 0.020
VG0 plan-4 H19 0.020
VG0 plan-5 N20 0.020
VG0 plan-5 C6 0.020
VG0 plan-5 C59 0.020
VG0 plan-5 H20 0.020
VG0 plan-6 N38 0.020
VG0 plan-6 C12 0.020
VG0 plan-6 C39 0.020
VG0 plan-6 H38 0.020
VG0 plan-7 N46 0.020
VG0 plan-7 C10 0.020
VG0 plan-7 C47 0.020
VG0 plan-7 C50 0.020
VG0 plan-8 C50 0.020
VG0 plan-8 N46 0.020
VG0 plan-8 C49 0.020
VG0 plan-8 O57 0.020
# ------------------------------------------------------
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