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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
PBH PBH '(11aS)-7-methoxy-8-(3-{4-[6-(4-methy' non-polymer 84 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PBH
#
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
PBH O5 O O 0.000 0.000 0.000 0.000
PBH C5D C C 0.000 -0.934 0.336 0.702
PBH N4 N N 0.000 -0.950 1.522 1.370
PBH C3 C CH2 0.000 -0.020 2.641 1.325
PBH H3 H H 0.000 -0.381 3.460 0.699
PBH H3A H H 0.000 0.977 2.343 0.994
PBH C2D C CH2 0.000 0.043 3.109 2.805
PBH H2D H H 0.000 0.366 4.147 2.914
PBH H2DA H H 0.000 0.667 2.468 3.432
PBH C1 C CH2 0.000 -1.437 2.979 3.243
PBH H1A H H 0.000 -2.012 3.877 3.008
PBH H1 H H 0.000 -1.529 2.759 4.309
PBH C5A C CR6 0.000 -2.144 -0.529 0.888
PBH C6D C CR16 0.000 -2.063 -1.871 1.225
PBH H6D H H 0.000 -1.108 -2.335 1.439
PBH C9A C CR6 0.000 -3.341 0.121 0.673
PBH N10 N NH1 0.000 -3.361 1.476 0.492
PBH HN10 H H 0.000 -3.458 1.852 -0.440
PBH C11 C CH2 0.000 -3.242 2.408 1.649
PBH H11 H H 0.000 -4.113 2.396 2.308
PBH H11A H H 0.000 -3.022 3.437 1.358
PBH C1A C CH1 0.000 -1.979 1.785 2.418
PBH H1AA H H 0.000 -2.224 0.904 3.026
PBH C9 C CR16 0.000 -4.520 -0.626 0.696
PBH H9 H H 0.000 -5.472 -0.155 0.483
PBH C8D C CR6 0.000 -4.456 -1.977 0.996
PBH C7 C CR6 0.000 -3.239 -2.601 1.281
PBH O2 O O2 0.000 -3.210 -3.920 1.613
PBH C12 C CH3 0.000 -1.929 -4.491 1.892
PBH H12B H H 0.000 -2.044 -5.516 2.135
PBH H12A H H 0.000 -1.307 -4.399 1.039
PBH H12 H H 0.000 -1.485 -3.983 2.708
PBH O13 O O2 0.000 -5.599 -2.710 1.012
PBH C13 C CH2 0.000 -6.815 -2.021 0.713
PBH H13 H H 0.000 -6.754 -1.593 -0.290
PBH H13A H H 0.000 -6.967 -1.220 1.440
PBH C14 C CH2 0.000 -7.988 -3.002 0.780
PBH H14 H H 0.000 -8.048 -3.429 1.783
PBH H14A H H 0.000 -7.833 -3.802 0.053
PBH C15 C CH2 0.000 -9.288 -2.264 0.459
PBH H15 H H 0.000 -9.226 -1.837 -0.544
PBH H15A H H 0.000 -9.441 -1.463 1.185
PBH O4 O O2 0.000 -10.384 -3.181 0.521
PBH C17 C CR6 0.000 -11.620 -2.683 0.260
PBH C19 C CR16 0.000 -11.775 -1.337 -0.044
PBH H19 H H 0.000 -10.909 -0.686 -0.073
PBH C21 C CR16 0.000 -13.028 -0.828 -0.308
PBH H21 H H 0.000 -13.148 0.222 -0.545
PBH C22 C CR6 0.000 -14.142 -1.668 -0.271
PBH C20 C CR16 0.000 -13.984 -3.019 0.040
PBH H20 H H 0.000 -14.847 -3.673 0.075
PBH C18 C CR16 0.000 -12.727 -3.521 0.303
PBH H18 H H 0.000 -12.603 -4.569 0.544
PBH C23 C CR5 0.000 -15.488 -1.127 -0.556
PBH N40 N NR15 0.000 -15.763 0.180 -0.865
PBH HN40 H H 0.000 -15.073 0.955 -0.941
PBH C24 C CR56 0.000 -17.128 0.276 -1.058
PBH C26 C CR16 0.000 -17.981 1.318 -1.388
PBH H26 H H 0.000 -17.586 2.313 -1.551
PBH C28 C CR6 0.000 -19.340 1.079 -1.509
PBH C29 C CR16 0.000 -19.850 -0.201 -1.299
PBH H29 H H 0.000 -20.915 -0.377 -1.396
PBH C27 C CR16 0.000 -19.022 -1.234 -0.974
PBH H27 H H 0.000 -19.429 -2.225 -0.813
PBH C25 C CR56 0.000 -17.645 -1.015 -0.847
PBH N30 N NRD5 0.000 -16.599 -1.821 -0.543
PBH N5 N NT 0.000 -20.204 2.126 -1.843
PBH C30 C CH2 0.000 -21.595 1.659 -1.919
PBH H30 H H 0.000 -21.914 1.304 -0.936
PBH H30A H H 0.000 -21.666 0.842 -2.640
PBH C32 C CH2 0.000 -22.496 2.814 -2.362
PBH H32A H H 0.000 -23.534 2.475 -2.393
PBH H32 H H 0.000 -22.195 3.149 -3.357
PBH C31 C CH2 0.000 -20.077 3.238 -0.890
PBH H31 H H 0.000 -19.039 3.575 -0.860
PBH H31A H H 0.000 -20.378 2.902 0.105
PBH C33 C CH2 0.000 -20.977 4.393 -1.334
PBH H33 H H 0.000 -20.657 4.748 -2.315
PBH H33A H H 0.000 -20.906 5.209 -0.612
PBH N6 N NT 0.000 -22.368 3.924 -1.409
PBH C34 C CH3 0.000 -23.276 5.026 -1.760
PBH H34B H H 0.000 -23.164 5.812 -1.060
PBH H34A H H 0.000 -23.042 5.381 -2.730
PBH H34 H H 0.000 -24.276 4.678 -1.744
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
PBH O5 n/a C5D START
PBH C5D O5 C5A .
PBH N4 C5D C3 .
PBH C3 N4 C2D .
PBH H3 C3 . .
PBH H3A C3 . .
PBH C2D C3 C1 .
PBH H2D C2D . .
PBH H2DA C2D . .
PBH C1 C2D H1 .
PBH H1A C1 . .
PBH H1 C1 . .
PBH C5A C5D C9A .
PBH C6D C5A H6D .
PBH H6D C6D . .
PBH C9A C5A C9 .
PBH N10 C9A C11 .
PBH HN10 N10 . .
PBH C11 N10 C1A .
PBH H11 C11 . .
PBH H11A C11 . .
PBH C1A C11 H1AA .
PBH H1AA C1A . .
PBH C9 C9A C8D .
PBH H9 C9 . .
PBH C8D C9 O13 .
PBH C7 C8D O2 .
PBH O2 C7 C12 .
PBH C12 O2 H12 .
PBH H12B C12 . .
PBH H12A C12 . .
PBH H12 C12 . .
PBH O13 C8D C13 .
PBH C13 O13 C14 .
PBH H13 C13 . .
PBH H13A C13 . .
PBH C14 C13 C15 .
PBH H14 C14 . .
PBH H14A C14 . .
PBH C15 C14 O4 .
PBH H15 C15 . .
PBH H15A C15 . .
PBH O4 C15 C17 .
PBH C17 O4 C19 .
PBH C19 C17 C21 .
PBH H19 C19 . .
PBH C21 C19 C22 .
PBH H21 C21 . .
PBH C22 C21 C23 .
PBH C20 C22 C18 .
PBH H20 C20 . .
PBH C18 C20 H18 .
PBH H18 C18 . .
PBH C23 C22 N40 .
PBH N40 C23 C24 .
PBH HN40 N40 . .
PBH C24 N40 C26 .
PBH C26 C24 C28 .
PBH H26 C26 . .
PBH C28 C26 N5 .
PBH C29 C28 C27 .
PBH H29 C29 . .
PBH C27 C29 C25 .
PBH H27 C27 . .
PBH C25 C27 N30 .
PBH N30 C25 . .
PBH N5 C28 C31 .
PBH C30 N5 C32 .
PBH H30 C30 . .
PBH H30A C30 . .
PBH C32 C30 H32 .
PBH H32A C32 . .
PBH H32 C32 . .
PBH C31 N5 C33 .
PBH H31 C31 . .
PBH H31A C31 . .
PBH C33 C31 N6 .
PBH H33 C33 . .
PBH H33A C33 . .
PBH N6 C33 C34 .
PBH C34 N6 H34 .
PBH H34B C34 . .
PBH H34A C34 . .
PBH H34 C34 . END
PBH C1 C1A . ADD
PBH N4 C1A . ADD
PBH N6 C32 . ADD
PBH C7 C6D . ADD
PBH C17 C18 . ADD
PBH C23 N30 . ADD
PBH C24 C25 . 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
PBH C1 C1A single 1.524 0.020
PBH C1 C2D single 1.524 0.020
PBH O2 C7 single 1.370 0.020
PBH C12 O2 single 1.426 0.020
PBH C3 N4 single 1.455 0.020
PBH C2D C3 single 1.524 0.020
PBH N4 C1A single 1.455 0.020
PBH N4 C5D single 1.330 0.020
PBH O4 C15 single 1.426 0.020
PBH C17 O4 single 1.370 0.020
PBH N5 C28 single 1.405 0.020
PBH C30 N5 single 1.469 0.020
PBH C31 N5 single 1.469 0.020
PBH C5D O5 double 1.220 0.020
PBH N6 C32 single 1.469 0.020
PBH N6 C33 single 1.469 0.020
PBH C34 N6 single 1.469 0.020
PBH C7 C6D double 1.390 0.020
PBH C7 C8D single 1.487 0.020
PBH C8D C9 double 1.390 0.020
PBH C9 C9A single 1.390 0.020
PBH C11 N10 single 1.450 0.020
PBH N10 C9A single 1.350 0.020
PBH C1A C11 single 1.524 0.020
PBH C13 O13 single 1.426 0.020
PBH C14 C13 single 1.524 0.020
PBH O13 C8D single 1.370 0.020
PBH C15 C14 single 1.524 0.020
PBH C17 C18 double 1.390 0.020
PBH C19 C17 single 1.390 0.020
PBH C18 C20 single 1.390 0.020
PBH C21 C19 double 1.390 0.020
PBH C20 C22 double 1.390 0.020
PBH C22 C21 single 1.390 0.020
PBH C23 C22 single 1.490 0.020
PBH C23 N30 double 1.350 0.020
PBH N40 C23 single 1.340 0.020
PBH C24 C25 double 1.490 0.020
PBH C26 C24 single 1.390 0.020
PBH C24 N40 single 1.340 0.020
PBH C25 C27 single 1.390 0.020
PBH N30 C25 single 1.350 0.020
PBH C28 C26 double 1.390 0.020
PBH C27 C29 double 1.390 0.020
PBH C29 C28 single 1.390 0.020
PBH C32 C30 single 1.524 0.020
PBH C33 C31 single 1.524 0.020
PBH C5A C5D single 1.500 0.020
PBH C6D C5A single 1.390 0.020
PBH C9A C5A double 1.487 0.020
PBH H1 C1 single 1.092 0.020
PBH H1A C1 single 1.092 0.020
PBH H3 C3 single 1.092 0.020
PBH H3A C3 single 1.092 0.020
PBH H9 C9 single 1.083 0.020
PBH HN10 N10 single 1.010 0.020
PBH H11 C11 single 1.092 0.020
PBH H11A C11 single 1.092 0.020
PBH H12 C12 single 1.059 0.020
PBH H12A C12 single 1.059 0.020
PBH H12B C12 single 1.059 0.020
PBH H13 C13 single 1.092 0.020
PBH H13A C13 single 1.092 0.020
PBH H14 C14 single 1.092 0.020
PBH H14A C14 single 1.092 0.020
PBH H15 C15 single 1.092 0.020
PBH H15A C15 single 1.092 0.020
PBH H18 C18 single 1.083 0.020
PBH H19 C19 single 1.083 0.020
PBH H1AA C1A single 1.099 0.020
PBH H20 C20 single 1.083 0.020
PBH H21 C21 single 1.083 0.020
PBH H26 C26 single 1.083 0.020
PBH H27 C27 single 1.083 0.020
PBH H29 C29 single 1.083 0.020
PBH H2D C2D single 1.092 0.020
PBH H2DA C2D single 1.092 0.020
PBH H30 C30 single 1.092 0.020
PBH H30A C30 single 1.092 0.020
PBH H31 C31 single 1.092 0.020
PBH H31A C31 single 1.092 0.020
PBH H32 C32 single 1.092 0.020
PBH H32A C32 single 1.092 0.020
PBH H33 C33 single 1.092 0.020
PBH H33A C33 single 1.092 0.020
PBH H34 C34 single 1.059 0.020
PBH H34A C34 single 1.059 0.020
PBH H34B C34 single 1.059 0.020
PBH HN40 N40 single 1.040 0.020
PBH H6D C6D single 1.083 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
PBH O5 C5D N4 123.000 3.000
PBH O5 C5D C5A 120.500 3.000
PBH N4 C5D C5A 120.000 3.000
PBH C5D N4 C3 127.000 3.000
PBH C5D N4 C1A 121.000 3.000
PBH C3 N4 C1A 112.000 3.000
PBH N4 C3 H3 109.470 3.000
PBH N4 C3 H3A 109.470 3.000
PBH N4 C3 C2D 105.000 3.000
PBH H3 C3 H3A 107.900 3.000
PBH H3 C3 C2D 109.470 3.000
PBH H3A C3 C2D 109.470 3.000
PBH C3 C2D H2D 109.470 3.000
PBH C3 C2D H2DA 109.470 3.000
PBH C3 C2D C1 111.000 3.000
PBH H2D C2D H2DA 107.900 3.000
PBH H2D C2D C1 109.470 3.000
PBH H2DA C2D C1 109.470 3.000
PBH C2D C1 H1A 109.470 3.000
PBH C2D C1 H1 109.470 3.000
PBH C2D C1 C1A 111.000 3.000
PBH H1A C1 H1 107.900 3.000
PBH H1A C1 C1A 109.470 3.000
PBH H1 C1 C1A 109.470 3.000
PBH C5D C5A C6D 120.000 3.000
PBH C5D C5A C9A 120.000 3.000
PBH C6D C5A C9A 120.000 3.000
PBH C5A C6D H6D 120.000 3.000
PBH C5A C6D C7 120.000 3.000
PBH H6D C6D C7 120.000 3.000
PBH C5A C9A N10 120.000 3.000
PBH C5A C9A C9 120.000 3.000
PBH N10 C9A C9 120.000 3.000
PBH C9A N10 HN10 120.000 3.000
PBH C9A N10 C11 120.000 3.000
PBH HN10 N10 C11 118.500 3.000
PBH N10 C11 H11 109.470 3.000
PBH N10 C11 H11A 109.470 3.000
PBH N10 C11 C1A 110.000 3.000
PBH H11 C11 H11A 107.900 3.000
PBH H11 C11 C1A 109.470 3.000
PBH H11A C11 C1A 109.470 3.000
PBH C11 C1A H1AA 108.340 3.000
PBH C11 C1A C1 109.470 3.000
PBH C11 C1A N4 105.000 3.000
PBH C1 C1A N4 105.000 3.000
PBH H1AA C1A C1 108.340 3.000
PBH H1AA C1A N4 109.470 3.000
PBH C9A C9 H9 120.000 3.000
PBH C9A C9 C8D 120.000 3.000
PBH H9 C9 C8D 120.000 3.000
PBH C9 C8D C7 120.000 3.000
PBH C9 C8D O13 120.000 3.000
PBH C7 C8D O13 120.000 3.000
PBH C8D C7 O2 120.000 3.000
PBH C8D C7 C6D 120.000 3.000
PBH O2 C7 C6D 120.000 3.000
PBH C7 O2 C12 120.000 3.000
PBH O2 C12 H12B 109.470 3.000
PBH O2 C12 H12A 109.470 3.000
PBH O2 C12 H12 109.470 3.000
PBH H12B C12 H12A 109.470 3.000
PBH H12B C12 H12 109.470 3.000
PBH H12A C12 H12 109.470 3.000
PBH C8D O13 C13 120.000 3.000
PBH O13 C13 H13 109.470 3.000
PBH O13 C13 H13A 109.470 3.000
PBH O13 C13 C14 109.470 3.000
PBH H13 C13 H13A 107.900 3.000
PBH H13 C13 C14 109.470 3.000
PBH H13A C13 C14 109.470 3.000
PBH C13 C14 H14 109.470 3.000
PBH C13 C14 H14A 109.470 3.000
PBH C13 C14 C15 111.000 3.000
PBH H14 C14 H14A 107.900 3.000
PBH H14 C14 C15 109.470 3.000
PBH H14A C14 C15 109.470 3.000
PBH C14 C15 H15 109.470 3.000
PBH C14 C15 H15A 109.470 3.000
PBH C14 C15 O4 109.470 3.000
PBH H15 C15 H15A 107.900 3.000
PBH H15 C15 O4 109.470 3.000
PBH H15A C15 O4 109.470 3.000
PBH C15 O4 C17 120.000 3.000
PBH O4 C17 C19 120.000 3.000
PBH O4 C17 C18 120.000 3.000
PBH C19 C17 C18 120.000 3.000
PBH C17 C19 H19 120.000 3.000
PBH C17 C19 C21 120.000 3.000
PBH H19 C19 C21 120.000 3.000
PBH C19 C21 H21 120.000 3.000
PBH C19 C21 C22 120.000 3.000
PBH H21 C21 C22 120.000 3.000
PBH C21 C22 C20 120.000 3.000
PBH C21 C22 C23 120.000 3.000
PBH C20 C22 C23 120.000 3.000
PBH C22 C20 H20 120.000 3.000
PBH C22 C20 C18 120.000 3.000
PBH H20 C20 C18 120.000 3.000
PBH C20 C18 H18 120.000 3.000
PBH C20 C18 C17 120.000 3.000
PBH H18 C18 C17 120.000 3.000
PBH C22 C23 N40 108.000 3.000
PBH C22 C23 N30 126.000 3.000
PBH N40 C23 N30 108.000 3.000
PBH C23 N40 HN40 126.000 3.000
PBH C23 N40 C24 108.000 3.000
PBH HN40 N40 C24 126.000 3.000
PBH N40 C24 C26 132.000 3.000
PBH N40 C24 C25 108.000 3.000
PBH C26 C24 C25 120.000 3.000
PBH C24 C26 H26 120.000 3.000
PBH C24 C26 C28 120.000 3.000
PBH H26 C26 C28 120.000 3.000
PBH C26 C28 C29 120.000 3.000
PBH C26 C28 N5 120.000 3.000
PBH C29 C28 N5 120.000 3.000
PBH C28 C29 H29 120.000 3.000
PBH C28 C29 C27 120.000 3.000
PBH H29 C29 C27 120.000 3.000
PBH C29 C27 H27 120.000 3.000
PBH C29 C27 C25 120.000 3.000
PBH H27 C27 C25 120.000 3.000
PBH C27 C25 N30 132.000 3.000
PBH C27 C25 C24 120.000 3.000
PBH N30 C25 C24 108.000 3.000
PBH C25 N30 C23 108.000 3.000
PBH C28 N5 C30 109.500 3.000
PBH C28 N5 C31 109.500 3.000
PBH C30 N5 C31 109.470 3.000
PBH N5 C30 H30 109.470 3.000
PBH N5 C30 H30A 109.470 3.000
PBH N5 C30 C32 109.470 3.000
PBH H30 C30 H30A 107.900 3.000
PBH H30 C30 C32 109.470 3.000
PBH H30A C30 C32 109.470 3.000
PBH C30 C32 H32A 109.470 3.000
PBH C30 C32 H32 109.470 3.000
PBH C30 C32 N6 109.470 3.000
PBH H32A C32 H32 107.900 3.000
PBH H32A C32 N6 109.470 3.000
PBH H32 C32 N6 109.470 3.000
PBH N5 C31 H31 109.470 3.000
PBH N5 C31 H31A 109.470 3.000
PBH N5 C31 C33 109.470 3.000
PBH H31 C31 H31A 107.900 3.000
PBH H31 C31 C33 109.470 3.000
PBH H31A C31 C33 109.470 3.000
PBH C31 C33 H33 109.470 3.000
PBH C31 C33 H33A 109.470 3.000
PBH C31 C33 N6 109.470 3.000
PBH H33 C33 H33A 107.900 3.000
PBH H33 C33 N6 109.470 3.000
PBH H33A C33 N6 109.470 3.000
PBH C33 N6 C34 109.470 3.000
PBH C33 N6 C32 109.470 3.000
PBH C34 N6 C32 109.470 3.000
PBH N6 C34 H34B 109.470 3.000
PBH N6 C34 H34A 109.470 3.000
PBH N6 C34 H34 109.470 3.000
PBH H34B C34 H34A 109.470 3.000
PBH H34B C34 H34 109.470 3.000
PBH H34A C34 H34 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
PBH CONST_1 O5 C5D N4 C3 0.000 0.000 0
PBH var_1 C5D N4 C1A C11 -90.000 20.000 3
PBH var_2 C5D N4 C3 C2D -150.000 20.000 1
PBH var_3 N4 C3 C2D C1 -30.000 20.000 3
PBH var_4 C3 C2D C1 C1A 30.000 20.000 3
PBH var_5 C2D C1 C1A C11 -120.000 20.000 3
PBH var_6 O5 C5D C5A C9A -129.278 20.000 1
PBH CONST_2 C5D C5A C6D C7 180.000 0.000 0
PBH CONST_3 C5D C5A C9A C9 180.000 0.000 0
PBH var_7 C5A C9A N10 C11 -77.976 20.000 1
PBH var_8 C9A N10 C11 C1A 48.352 20.000 3
PBH var_9 N10 C11 C1A C1 156.992 20.000 3
PBH CONST_4 C5A C9A C9 C8D 0.000 0.000 0
PBH CONST_5 C9A C9 C8D O13 180.000 0.000 0
PBH CONST_6 C9 C8D C7 O2 180.000 0.000 0
PBH CONST_7 C8D C7 C6D C5A 0.000 0.000 0
PBH var_10 C8D C7 O2 C12 -179.989 20.000 1
PBH var_11 C7 O2 C12 H12 59.976 20.000 1
PBH var_12 C9 C8D O13 C13 -0.075 20.000 1
PBH var_13 C8D O13 C13 C14 -179.959 20.000 1
PBH var_14 O13 C13 C14 C15 -179.966 20.000 3
PBH var_15 C13 C14 C15 O4 179.997 20.000 3
PBH var_16 C14 C15 O4 C17 179.987 20.000 1
PBH var_17 C15 O4 C17 C19 -0.276 20.000 1
PBH CONST_8 O4 C17 C18 C20 180.000 0.000 0
PBH CONST_9 O4 C17 C19 C21 180.000 0.000 0
PBH CONST_10 C17 C19 C21 C22 0.000 0.000 0
PBH CONST_11 C19 C21 C22 C23 180.000 0.000 0
PBH CONST_12 C21 C22 C20 C18 0.000 0.000 0
PBH CONST_13 C22 C20 C18 C17 0.000 0.000 0
PBH var_18 C21 C22 C23 N40 -0.072 20.000 1
PBH CONST_14 C22 C23 N30 C25 180.000 0.000 0
PBH CONST_15 C22 C23 N40 C24 180.000 0.000 0
PBH CONST_16 C23 N40 C24 C26 180.000 0.000 0
PBH CONST_17 N40 C24 C25 C27 180.000 0.000 0
PBH CONST_18 N40 C24 C26 C28 180.000 0.000 0
PBH CONST_19 C24 C26 C28 N5 180.000 0.000 0
PBH CONST_20 C26 C28 C29 C27 0.000 0.000 0
PBH CONST_21 C28 C29 C27 C25 0.000 0.000 0
PBH CONST_22 C29 C27 C25 N30 180.000 0.000 0
PBH CONST_23 C27 C25 N30 C23 180.000 0.000 0
PBH var_19 C26 C28 N5 C31 -56.179 20.000 1
PBH var_20 C28 N5 C30 C32 180.000 20.000 1
PBH var_21 N5 C30 C32 N6 -60.000 20.000 3
PBH var_22 C28 N5 C31 C33 180.000 20.000 1
PBH var_23 N5 C31 C33 N6 60.000 20.000 3
PBH var_24 C31 C33 N6 C34 180.000 20.000 1
PBH var_25 C33 N6 C32 C30 60.000 20.000 1
PBH var_26 C33 N6 C34 H34 -176.159 20.000 1
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
PBH chir_01 N5 C28 C30 C31 negativ
PBH chir_02 N6 C32 C33 C34 negativ
PBH chir_03 C1A C1 N4 C11 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
PBH plan-1 N4 0.020
PBH plan-1 C3 0.020
PBH plan-1 C1A 0.020
PBH plan-1 C5D 0.020
PBH plan-2 C7 0.020
PBH plan-2 O2 0.020
PBH plan-2 C6D 0.020
PBH plan-2 C8D 0.020
PBH plan-2 C9 0.020
PBH plan-2 C5A 0.020
PBH plan-2 C9A 0.020
PBH plan-2 H9 0.020
PBH plan-2 C5D 0.020
PBH plan-2 H6D 0.020
PBH plan-2 O13 0.020
PBH plan-2 N10 0.020
PBH plan-2 HN10 0.020
PBH plan-3 N10 0.020
PBH plan-3 C11 0.020
PBH plan-3 C9A 0.020
PBH plan-3 HN10 0.020
PBH plan-4 C17 0.020
PBH plan-4 O4 0.020
PBH plan-4 C18 0.020
PBH plan-4 C19 0.020
PBH plan-4 C20 0.020
PBH plan-4 C21 0.020
PBH plan-4 C22 0.020
PBH plan-4 H18 0.020
PBH plan-4 H19 0.020
PBH plan-4 H20 0.020
PBH plan-4 H21 0.020
PBH plan-4 C23 0.020
PBH plan-5 C23 0.020
PBH plan-5 C22 0.020
PBH plan-5 N30 0.020
PBH plan-5 N40 0.020
PBH plan-5 C25 0.020
PBH plan-5 C24 0.020
PBH plan-5 HN40 0.020
PBH plan-5 C26 0.020
PBH plan-5 C27 0.020
PBH plan-5 C28 0.020
PBH plan-5 C29 0.020
PBH plan-5 H26 0.020
PBH plan-5 H27 0.020
PBH plan-5 N5 0.020
PBH plan-5 H29 0.020
PBH plan-6 C5D 0.020
PBH plan-6 N4 0.020
PBH plan-6 O5 0.020
PBH plan-6 C5A 0.020
# ------------------------------------------------------
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