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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
MY9 MY9 '"N-{(1S,2S)-1-BENZYL-2-HYDROXY-2-[(4' non-polymer 86 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MY9
#
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
MY9 O6 O O 0.000 0.000 0.000 0.000
MY9 C30 C C 0.000 -0.710 -0.581 0.809
MY9 N5 N N 0.000 -0.330 -1.224 1.979
MY9 C31 C CH3 0.000 1.040 -1.342 2.443
MY9 H313 H H 0.000 1.051 -1.808 3.394
MY9 H312 H H 0.000 1.595 -1.925 1.757
MY9 H311 H H 0.000 1.470 -0.377 2.517
MY9 C28 C CT 0.000 -1.460 -1.829 2.663
MY9 C33 C CH3 0.000 -1.527 -3.339 2.403
MY9 H333 H H 0.000 -1.622 -3.517 1.363
MY9 H332 H H 0.000 -0.642 -3.800 2.759
MY9 H331 H H 0.000 -2.364 -3.749 2.908
MY9 C32 C CH3 0.000 -1.469 -1.548 4.169
MY9 H323 H H 0.000 -1.795 -2.412 4.689
MY9 H322 H H 0.000 -0.491 -1.293 4.488
MY9 H321 H H 0.000 -2.127 -0.744 4.376
MY9 C29 C CH1 0.000 -2.203 -0.773 0.683
MY9 H29 H H 0.000 -2.407 -1.587 -0.027
MY9 N4 N NH1 0.000 -2.631 -1.183 2.032
MY9 HN4 H H 0.000 -3.544 -1.049 2.444
MY9 C27 C CH1 0.000 -2.908 0.490 0.219
MY9 H27 H H 0.000 -2.732 1.275 0.967
MY9 O5 O OH1 0.000 -2.343 0.920 -1.019
MY9 HO5 H H 0.000 -1.872 0.183 -1.431
MY9 C19 C CH1 0.000 -4.435 0.313 0.057
MY9 H19 H H 0.000 -4.606 -0.444 -0.721
MY9 C20 C CH2 0.000 -5.165 1.601 -0.370
MY9 H201 H H 0.000 -4.535 2.098 -1.110
MY9 H202 H H 0.000 -5.250 2.232 0.518
MY9 C21 C CR6 0.000 -6.537 1.364 -0.952
MY9 C26 C CR16 0.000 -7.639 1.347 -0.111
MY9 H26 H H 0.000 -7.516 1.503 0.953
MY9 C25 C CR16 0.000 -8.907 1.126 -0.649
MY9 H25 H H 0.000 -9.775 1.112 -0.002
MY9 C24 C CR16 0.000 -9.056 0.925 -2.021
MY9 H24 H H 0.000 -10.041 0.754 -2.439
MY9 C23 C CR16 0.000 -7.939 0.944 -2.856
MY9 H23 H H 0.000 -8.056 0.788 -3.921
MY9 C22 C CR16 0.000 -6.671 1.164 -2.318
MY9 H22 H H 0.000 -5.799 1.179 -2.961
MY9 N3 N NH1 0.000 -5.024 -0.174 1.288
MY9 HN3 H H 0.000 -5.476 -1.077 1.288
MY9 C17 C C 0.000 -4.989 0.556 2.464
MY9 O4 O O 0.000 -4.471 1.662 2.592
MY9 C11 C CR6 0.000 -5.614 -0.094 3.644
MY9 C10 C CR16 0.000 -5.163 0.241 4.904
MY9 H10 H H 0.000 -4.368 0.965 5.030
MY9 C12 C CR16 0.000 -6.623 -1.011 3.443
MY9 H12 H H 0.000 -6.955 -1.254 2.441
MY9 C13 C CR6 0.000 -7.210 -1.622 4.552
MY9 N2 N NT 0.000 -8.256 -2.576 4.371
MY9 C16 C CH3 0.000 -9.496 -2.115 3.683
MY9 H163 H H 0.000 -10.282 -2.805 3.860
MY9 H162 H H 0.000 -9.778 -1.162 4.053
MY9 H161 H H 0.000 -9.322 -2.046 2.639
MY9 S1 S ST 0.000 -7.799 -4.228 4.166
MY9 O2 O OS 0.000 -8.913 -5.087 4.527
MY9 O3 O OS 0.000 -6.489 -4.456 4.745
MY9 C15 C CH3 0.000 -7.624 -4.328 2.397
MY9 H153 H H 0.000 -7.031 -3.520 2.029
MY9 H152 H H 0.000 -7.152 -5.242 2.114
MY9 H151 H H 0.000 -8.578 -4.284 1.919
MY9 C14 C CR16 0.000 -6.772 -1.301 5.837
MY9 H14 H H 0.000 -7.227 -1.774 6.698
MY9 C9 C CR6 0.000 -5.749 -0.370 6.014
MY9 C8 C C 0.000 -5.293 -0.035 7.353
MY9 O1 O O 0.000 -6.054 -0.161 8.329
MY9 N1 N NH1 0.000 -3.971 0.405 7.483
MY9 HN1 H H 0.000 -3.409 0.484 6.647
MY9 C7 C CH1 0.000 -3.365 0.752 8.749
MY9 H7 H H 0.000 -4.165 1.116 9.409
MY9 C18 C CH3 0.000 -2.370 1.895 8.558
MY9 H183 H H 0.000 -2.742 2.770 9.026
MY9 H182 H H 0.000 -1.441 1.632 8.993
MY9 H181 H H 0.000 -2.236 2.079 7.523
MY9 C2 C CR6 0.000 -2.741 -0.456 9.414
MY9 C3 C CR16 0.000 -2.763 -0.553 10.793
MY9 H3 H H 0.000 -3.221 0.226 11.390
MY9 C4 C CR16 0.000 -2.188 -1.667 11.407
MY9 H4 H H 0.000 -2.199 -1.756 12.486
MY9 C5 C CR6 0.000 -1.600 -2.666 10.630
MY9 F1 F F 0.000 -1.048 -3.735 11.218
MY9 C6 C CR16 0.000 -1.588 -2.550 9.239
MY9 H6 H H 0.000 -1.132 -3.325 8.636
MY9 C1 C CR16 0.000 -2.162 -1.436 8.626
MY9 H1 H H 0.000 -2.156 -1.340 7.547
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
MY9 O6 n/a C30 START
MY9 C30 O6 C29 .
MY9 N5 C30 C28 .
MY9 C31 N5 H311 .
MY9 H313 C31 . .
MY9 H312 C31 . .
MY9 H311 C31 . .
MY9 C28 N5 C32 .
MY9 C33 C28 H331 .
MY9 H333 C33 . .
MY9 H332 C33 . .
MY9 H331 C33 . .
MY9 C32 C28 H321 .
MY9 H323 C32 . .
MY9 H322 C32 . .
MY9 H321 C32 . .
MY9 C29 C30 C27 .
MY9 H29 C29 . .
MY9 N4 C29 HN4 .
MY9 HN4 N4 . .
MY9 C27 C29 C19 .
MY9 H27 C27 . .
MY9 O5 C27 HO5 .
MY9 HO5 O5 . .
MY9 C19 C27 N3 .
MY9 H19 C19 . .
MY9 C20 C19 C21 .
MY9 H201 C20 . .
MY9 H202 C20 . .
MY9 C21 C20 C26 .
MY9 C26 C21 C25 .
MY9 H26 C26 . .
MY9 C25 C26 C24 .
MY9 H25 C25 . .
MY9 C24 C25 C23 .
MY9 H24 C24 . .
MY9 C23 C24 C22 .
MY9 H23 C23 . .
MY9 C22 C23 H22 .
MY9 H22 C22 . .
MY9 N3 C19 C17 .
MY9 HN3 N3 . .
MY9 C17 N3 C11 .
MY9 O4 C17 . .
MY9 C11 C17 C12 .
MY9 C10 C11 H10 .
MY9 H10 C10 . .
MY9 C12 C11 C13 .
MY9 H12 C12 . .
MY9 C13 C12 C14 .
MY9 N2 C13 S1 .
MY9 C16 N2 H161 .
MY9 H163 C16 . .
MY9 H162 C16 . .
MY9 H161 C16 . .
MY9 S1 N2 C15 .
MY9 O2 S1 . .
MY9 O3 S1 . .
MY9 C15 S1 H151 .
MY9 H153 C15 . .
MY9 H152 C15 . .
MY9 H151 C15 . .
MY9 C14 C13 C9 .
MY9 H14 C14 . .
MY9 C9 C14 C8 .
MY9 C8 C9 N1 .
MY9 O1 C8 . .
MY9 N1 C8 C7 .
MY9 HN1 N1 . .
MY9 C7 N1 C2 .
MY9 H7 C7 . .
MY9 C18 C7 H181 .
MY9 H183 C18 . .
MY9 H182 C18 . .
MY9 H181 C18 . .
MY9 C2 C7 C3 .
MY9 C3 C2 C4 .
MY9 H3 C3 . .
MY9 C4 C3 C5 .
MY9 H4 C4 . .
MY9 C5 C4 C6 .
MY9 F1 C5 . .
MY9 C6 C5 C1 .
MY9 H6 C6 . .
MY9 C1 C6 H1 .
MY9 H1 C1 . END
MY9 C1 C2 . ADD
MY9 C9 C10 . ADD
MY9 C21 C22 . ADD
MY9 C28 N4 . 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
MY9 C1 C2 single 1.390 0.020
MY9 C1 C6 double 1.390 0.020
MY9 H1 C1 single 1.083 0.020
MY9 C2 C7 single 1.480 0.020
MY9 C3 C2 double 1.390 0.020
MY9 C4 C3 single 1.390 0.020
MY9 H3 C3 single 1.083 0.020
MY9 C5 C4 double 1.390 0.020
MY9 H4 C4 single 1.083 0.020
MY9 C6 C5 single 1.390 0.020
MY9 F1 C5 single 1.345 0.020
MY9 H6 C6 single 1.083 0.020
MY9 C7 N1 single 1.450 0.020
MY9 C18 C7 single 1.524 0.020
MY9 H7 C7 single 1.099 0.020
MY9 N1 C8 single 1.330 0.020
MY9 HN1 N1 single 1.010 0.020
MY9 C8 C9 single 1.500 0.020
MY9 O1 C8 double 1.220 0.020
MY9 C9 C14 double 1.390 0.020
MY9 C9 C10 single 1.390 0.020
MY9 C10 C11 double 1.390 0.020
MY9 H10 C10 single 1.083 0.020
MY9 C12 C11 single 1.390 0.020
MY9 C11 C17 single 1.500 0.020
MY9 C13 C12 double 1.390 0.020
MY9 H12 C12 single 1.083 0.020
MY9 N2 C13 single 1.405 0.020
MY9 C14 C13 single 1.390 0.020
MY9 H14 C14 single 1.083 0.020
MY9 C16 N2 single 1.469 0.020
MY9 S1 N2 single 1.610 0.020
MY9 C15 S1 single 1.662 0.020
MY9 O3 S1 double 1.436 0.020
MY9 O2 S1 double 1.436 0.020
MY9 H151 C15 single 1.059 0.020
MY9 H152 C15 single 1.059 0.020
MY9 H153 C15 single 1.059 0.020
MY9 H161 C16 single 1.059 0.020
MY9 H162 C16 single 1.059 0.020
MY9 H163 C16 single 1.059 0.020
MY9 O4 C17 double 1.220 0.020
MY9 C17 N3 single 1.330 0.020
MY9 H181 C18 single 1.059 0.020
MY9 H182 C18 single 1.059 0.020
MY9 H183 C18 single 1.059 0.020
MY9 N3 C19 single 1.450 0.020
MY9 HN3 N3 single 1.010 0.020
MY9 C20 C19 single 1.524 0.020
MY9 C19 C27 single 1.524 0.020
MY9 H19 C19 single 1.099 0.020
MY9 C21 C20 single 1.511 0.020
MY9 H201 C20 single 1.092 0.020
MY9 H202 C20 single 1.092 0.020
MY9 C21 C22 single 1.390 0.020
MY9 C26 C21 double 1.390 0.020
MY9 C22 C23 double 1.390 0.020
MY9 H22 C22 single 1.083 0.020
MY9 C23 C24 single 1.390 0.020
MY9 H23 C23 single 1.083 0.020
MY9 C24 C25 double 1.390 0.020
MY9 H24 C24 single 1.083 0.020
MY9 C25 C26 single 1.390 0.020
MY9 H25 C25 single 1.083 0.020
MY9 H26 C26 single 1.083 0.020
MY9 C27 C29 single 1.524 0.020
MY9 O5 C27 single 1.432 0.020
MY9 H27 C27 single 1.099 0.020
MY9 HO5 O5 single 0.967 0.020
MY9 C28 N5 single 1.455 0.020
MY9 C32 C28 single 1.524 0.020
MY9 C33 C28 single 1.524 0.020
MY9 C28 N4 single 1.450 0.020
MY9 N4 C29 single 1.450 0.020
MY9 HN4 N4 single 1.010 0.020
MY9 C29 C30 single 1.500 0.020
MY9 H29 C29 single 1.099 0.020
MY9 C30 O6 double 1.220 0.020
MY9 N5 C30 single 1.330 0.020
MY9 C31 N5 single 1.455 0.020
MY9 H311 C31 single 1.059 0.020
MY9 H312 C31 single 1.059 0.020
MY9 H313 C31 single 1.059 0.020
MY9 H321 C32 single 1.059 0.020
MY9 H322 C32 single 1.059 0.020
MY9 H323 C32 single 1.059 0.020
MY9 H331 C33 single 1.059 0.020
MY9 H332 C33 single 1.059 0.020
MY9 H333 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
MY9 O6 C30 N5 123.000 3.000
MY9 O6 C30 C29 120.500 3.000
MY9 N5 C30 C29 116.500 3.000
MY9 C30 N5 C31 127.000 3.000
MY9 C30 N5 C28 121.000 3.000
MY9 C31 N5 C28 120.000 3.000
MY9 N5 C31 H313 109.470 3.000
MY9 N5 C31 H312 109.470 3.000
MY9 N5 C31 H311 109.470 3.000
MY9 H313 C31 H312 109.470 3.000
MY9 H313 C31 H311 109.470 3.000
MY9 H312 C31 H311 109.470 3.000
MY9 N5 C28 C33 111.600 3.000
MY9 N5 C28 C32 111.600 3.000
MY9 N5 C28 N4 109.500 3.000
MY9 C33 C28 C32 111.000 3.000
MY9 C33 C28 N4 110.000 3.000
MY9 C32 C28 N4 110.000 3.000
MY9 C28 C33 H333 109.470 3.000
MY9 C28 C33 H332 109.470 3.000
MY9 C28 C33 H331 109.470 3.000
MY9 H333 C33 H332 109.470 3.000
MY9 H333 C33 H331 109.470 3.000
MY9 H332 C33 H331 109.470 3.000
MY9 C28 C32 H323 109.470 3.000
MY9 C28 C32 H322 109.470 3.000
MY9 C28 C32 H321 109.470 3.000
MY9 H323 C32 H322 109.470 3.000
MY9 H323 C32 H321 109.470 3.000
MY9 H322 C32 H321 109.470 3.000
MY9 C30 C29 H29 108.810 3.000
MY9 C30 C29 N4 111.600 3.000
MY9 C30 C29 C27 109.470 3.000
MY9 H29 C29 N4 108.550 3.000
MY9 H29 C29 C27 108.340 3.000
MY9 N4 C29 C27 110.000 3.000
MY9 C29 N4 HN4 118.500 3.000
MY9 C29 N4 C28 120.000 3.000
MY9 HN4 N4 C28 118.500 3.000
MY9 C29 C27 H27 108.340 3.000
MY9 C29 C27 O5 109.470 3.000
MY9 C29 C27 C19 111.000 3.000
MY9 H27 C27 O5 109.470 3.000
MY9 H27 C27 C19 108.340 3.000
MY9 O5 C27 C19 109.470 3.000
MY9 C27 O5 HO5 109.470 3.000
MY9 C27 C19 H19 108.340 3.000
MY9 C27 C19 C20 111.000 3.000
MY9 C27 C19 N3 110.000 3.000
MY9 H19 C19 C20 108.340 3.000
MY9 H19 C19 N3 108.550 3.000
MY9 C20 C19 N3 110.000 3.000
MY9 C19 C20 H201 109.470 3.000
MY9 C19 C20 H202 109.470 3.000
MY9 C19 C20 C21 109.470 3.000
MY9 H201 C20 H202 107.900 3.000
MY9 H201 C20 C21 109.470 3.000
MY9 H202 C20 C21 109.470 3.000
MY9 C20 C21 C26 120.000 3.000
MY9 C20 C21 C22 120.000 3.000
MY9 C26 C21 C22 120.000 3.000
MY9 C21 C26 H26 120.000 3.000
MY9 C21 C26 C25 120.000 3.000
MY9 H26 C26 C25 120.000 3.000
MY9 C26 C25 H25 120.000 3.000
MY9 C26 C25 C24 120.000 3.000
MY9 H25 C25 C24 120.000 3.000
MY9 C25 C24 H24 120.000 3.000
MY9 C25 C24 C23 120.000 3.000
MY9 H24 C24 C23 120.000 3.000
MY9 C24 C23 H23 120.000 3.000
MY9 C24 C23 C22 120.000 3.000
MY9 H23 C23 C22 120.000 3.000
MY9 C23 C22 H22 120.000 3.000
MY9 C23 C22 C21 120.000 3.000
MY9 H22 C22 C21 120.000 3.000
MY9 C19 N3 HN3 118.500 3.000
MY9 C19 N3 C17 121.500 3.000
MY9 HN3 N3 C17 120.000 3.000
MY9 N3 C17 O4 123.000 3.000
MY9 N3 C17 C11 120.000 3.000
MY9 O4 C17 C11 120.500 3.000
MY9 C17 C11 C10 120.000 3.000
MY9 C17 C11 C12 120.000 3.000
MY9 C10 C11 C12 120.000 3.000
MY9 C11 C10 H10 120.000 3.000
MY9 C11 C10 C9 120.000 3.000
MY9 H10 C10 C9 120.000 3.000
MY9 C11 C12 H12 120.000 3.000
MY9 C11 C12 C13 120.000 3.000
MY9 H12 C12 C13 120.000 3.000
MY9 C12 C13 N2 120.000 3.000
MY9 C12 C13 C14 120.000 3.000
MY9 N2 C13 C14 120.000 3.000
MY9 C13 N2 C16 109.500 3.000
MY9 C13 N2 S1 109.500 3.000
MY9 C16 N2 S1 109.500 3.000
MY9 N2 C16 H163 109.470 3.000
MY9 N2 C16 H162 109.470 3.000
MY9 N2 C16 H161 109.470 3.000
MY9 H163 C16 H162 109.470 3.000
MY9 H163 C16 H161 109.470 3.000
MY9 H162 C16 H161 109.470 3.000
MY9 N2 S1 O2 109.500 3.000
MY9 N2 S1 O3 109.500 3.000
MY9 N2 S1 C15 109.500 3.000
MY9 O2 S1 O3 109.500 3.000
MY9 O2 S1 C15 109.500 3.000
MY9 O3 S1 C15 109.500 3.000
MY9 S1 C15 H153 109.500 3.000
MY9 S1 C15 H152 109.500 3.000
MY9 S1 C15 H151 109.500 3.000
MY9 H153 C15 H152 109.470 3.000
MY9 H153 C15 H151 109.470 3.000
MY9 H152 C15 H151 109.470 3.000
MY9 C13 C14 H14 120.000 3.000
MY9 C13 C14 C9 120.000 3.000
MY9 H14 C14 C9 120.000 3.000
MY9 C14 C9 C8 120.000 3.000
MY9 C14 C9 C10 120.000 3.000
MY9 C8 C9 C10 120.000 3.000
MY9 C9 C8 O1 120.500 3.000
MY9 C9 C8 N1 120.000 3.000
MY9 O1 C8 N1 123.000 3.000
MY9 C8 N1 HN1 120.000 3.000
MY9 C8 N1 C7 121.500 3.000
MY9 HN1 N1 C7 118.500 3.000
MY9 N1 C7 H7 108.550 3.000
MY9 N1 C7 C18 110.000 3.000
MY9 N1 C7 C2 109.470 3.000
MY9 H7 C7 C18 108.340 3.000
MY9 H7 C7 C2 109.470 3.000
MY9 C18 C7 C2 109.470 3.000
MY9 C7 C18 H183 109.470 3.000
MY9 C7 C18 H182 109.470 3.000
MY9 C7 C18 H181 109.470 3.000
MY9 H183 C18 H182 109.470 3.000
MY9 H183 C18 H181 109.470 3.000
MY9 H182 C18 H181 109.470 3.000
MY9 C7 C2 C3 120.000 3.000
MY9 C7 C2 C1 120.000 3.000
MY9 C3 C2 C1 120.000 3.000
MY9 C2 C3 H3 120.000 3.000
MY9 C2 C3 C4 120.000 3.000
MY9 H3 C3 C4 120.000 3.000
MY9 C3 C4 H4 120.000 3.000
MY9 C3 C4 C5 120.000 3.000
MY9 H4 C4 C5 120.000 3.000
MY9 C4 C5 F1 120.000 3.000
MY9 C4 C5 C6 120.000 3.000
MY9 F1 C5 C6 120.000 3.000
MY9 C5 C6 H6 120.000 3.000
MY9 C5 C6 C1 120.000 3.000
MY9 H6 C6 C1 120.000 3.000
MY9 C6 C1 H1 120.000 3.000
MY9 C6 C1 C2 120.000 3.000
MY9 H1 C1 C2 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
MY9 CONST_1 O6 C30 N5 C28 180.000 0.000 0
MY9 var_1 C30 N5 C31 H311 55.561 20.000 1
MY9 var_2 C30 N5 C28 C32 -120.000 20.000 1
MY9 var_3 N5 C28 N4 C29 30.000 20.000 1
MY9 var_4 N5 C28 C33 H331 -179.567 20.000 1
MY9 var_5 N5 C28 C32 H321 98.500 20.000 1
MY9 var_6 O6 C30 C29 C27 -30.000 20.000 3
MY9 var_7 C30 C29 N4 C28 -30.000 20.000 3
MY9 var_8 C30 C29 C27 C19 178.930 20.000 3
MY9 var_9 C29 C27 O5 HO5 19.205 20.000 1
MY9 var_10 C29 C27 C19 N3 55.336 20.000 3
MY9 var_11 C27 C19 C20 C21 161.425 20.000 3
MY9 var_12 C19 C20 C21 C26 89.967 20.000 2
MY9 CONST_2 C20 C21 C22 C23 180.000 0.000 0
MY9 CONST_3 C20 C21 C26 C25 180.000 0.000 0
MY9 CONST_4 C21 C26 C25 C24 0.000 0.000 0
MY9 CONST_5 C26 C25 C24 C23 0.000 0.000 0
MY9 CONST_6 C25 C24 C23 C22 0.000 0.000 0
MY9 CONST_7 C24 C23 C22 C21 0.000 0.000 0
MY9 var_13 C27 C19 N3 C17 62.787 20.000 3
MY9 CONST_8 C19 N3 C17 C11 180.000 0.000 0
MY9 var_14 N3 C17 C11 C12 -27.007 20.000 1
MY9 CONST_9 C17 C11 C10 C9 180.000 0.000 0
MY9 CONST_10 C17 C11 C12 C13 180.000 0.000 0
MY9 CONST_11 C11 C12 C13 C14 0.000 0.000 0
MY9 var_15 C12 C13 N2 S1 88.734 20.000 1
MY9 var_16 C13 N2 C16 H161 76.467 20.000 1
MY9 var_17 C13 N2 S1 C15 -90.003 20.000 1
MY9 var_18 N2 S1 C15 H151 -71.402 20.000 1
MY9 CONST_12 C12 C13 C14 C9 0.000 0.000 0
MY9 CONST_13 C13 C14 C9 C8 180.000 0.000 0
MY9 CONST_14 C14 C9 C10 C11 0.000 0.000 0
MY9 var_19 C14 C9 C8 N1 153.028 20.000 1
MY9 CONST_15 C9 C8 N1 C7 180.000 0.000 0
MY9 var_20 C8 N1 C7 C2 88.324 20.000 3
MY9 var_21 N1 C7 C18 H181 -8.628 20.000 3
MY9 var_22 N1 C7 C2 C3 -145.731 20.000 1
MY9 CONST_16 C7 C2 C3 C4 180.000 0.000 0
MY9 CONST_17 C2 C3 C4 C5 0.000 0.000 0
MY9 CONST_18 C3 C4 C5 C6 0.000 0.000 0
MY9 CONST_19 C4 C5 C6 C1 0.000 0.000 0
MY9 CONST_20 C5 C6 C1 C2 0.000 0.000 0
MY9 CONST_21 C6 C1 C2 C7 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
MY9 chir_01 C7 C2 N1 C18 positiv
MY9 chir_02 N2 C13 S1 C16 positiv
MY9 chir_03 S1 N2 C15 O2 positiv
MY9 chir_04 C19 N3 C20 C27 negativ
MY9 chir_05 C27 C19 O5 C29 positiv
MY9 chir_06 C28 N4 N5 C32 negativ
MY9 chir_07 C29 C27 N4 C30 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
MY9 plan-1 C1 0.020
MY9 plan-1 C2 0.020
MY9 plan-1 C6 0.020
MY9 plan-1 H1 0.020
MY9 plan-1 C3 0.020
MY9 plan-1 C4 0.020
MY9 plan-1 C5 0.020
MY9 plan-1 C7 0.020
MY9 plan-1 H3 0.020
MY9 plan-1 H4 0.020
MY9 plan-1 F1 0.020
MY9 plan-1 H6 0.020
MY9 plan-2 N1 0.020
MY9 plan-2 C7 0.020
MY9 plan-2 C8 0.020
MY9 plan-2 HN1 0.020
MY9 plan-3 C8 0.020
MY9 plan-3 N1 0.020
MY9 plan-3 C9 0.020
MY9 plan-3 O1 0.020
MY9 plan-3 HN1 0.020
MY9 plan-4 C9 0.020
MY9 plan-4 C8 0.020
MY9 plan-4 C10 0.020
MY9 plan-4 C14 0.020
MY9 plan-4 C11 0.020
MY9 plan-4 C12 0.020
MY9 plan-4 C13 0.020
MY9 plan-4 H10 0.020
MY9 plan-4 C17 0.020
MY9 plan-4 H12 0.020
MY9 plan-4 N2 0.020
MY9 plan-4 H14 0.020
MY9 plan-5 C17 0.020
MY9 plan-5 C11 0.020
MY9 plan-5 O4 0.020
MY9 plan-5 N3 0.020
MY9 plan-5 HN3 0.020
MY9 plan-6 N3 0.020
MY9 plan-6 C17 0.020
MY9 plan-6 C19 0.020
MY9 plan-6 HN3 0.020
MY9 plan-7 C21 0.020
MY9 plan-7 C20 0.020
MY9 plan-7 C22 0.020
MY9 plan-7 C26 0.020
MY9 plan-7 C23 0.020
MY9 plan-7 C24 0.020
MY9 plan-7 C25 0.020
MY9 plan-7 H22 0.020
MY9 plan-7 H23 0.020
MY9 plan-7 H24 0.020
MY9 plan-7 H25 0.020
MY9 plan-7 H26 0.020
MY9 plan-8 N4 0.020
MY9 plan-8 C28 0.020
MY9 plan-8 C29 0.020
MY9 plan-8 HN4 0.020
MY9 plan-9 C30 0.020
MY9 plan-9 C29 0.020
MY9 plan-9 N5 0.020
MY9 plan-9 O6 0.020
MY9 plan-10 N5 0.020
MY9 plan-10 C28 0.020
MY9 plan-10 C30 0.020
MY9 plan-10 C31 0.020
# ------------------------------------------------------
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