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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
359 359 '"3-[[3-[(2R)-3-[[(2S)-5-amino-1-[(4-' non-polymer 88 50 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_359
#
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
359 O7 O OC -0.500 0.000 0.000 0.000
359 C34 C C 0.000 0.050 0.925 0.841
359 O8 O OC -0.500 0.850 1.873 0.681
359 C33 C CR6 0.000 -0.834 0.895 2.024
359 C11 C CR16 0.000 -0.781 1.924 2.966
359 H11 H H 0.000 -0.090 2.747 2.832
359 C30 C CR16 0.000 -1.727 -0.163 2.206
359 H30 H H 0.000 -1.774 -0.966 1.480
359 C32 C CR6 0.000 -2.551 -0.183 3.313
359 C31 C CR16 0.000 -2.492 0.840 4.242
359 H31 H H 0.000 -3.139 0.818 5.110
359 C10 C CR16 0.000 -1.609 1.891 4.067
359 H10 H H 0.000 -1.569 2.689 4.798
359 C7 C CH2 0.000 -3.515 -1.325 3.512
359 H7 H H 0.000 -3.673 -1.486 4.580
359 H7A H H 0.000 -3.103 -2.231 3.064
359 O6 O O2 0.000 -4.761 -1.008 2.888
359 C6 C CR6 0.000 -5.749 -1.939 2.974
359 C13 C CR16 0.000 -5.517 -3.135 3.649
359 H13 H H 0.000 -4.550 -3.317 4.101
359 C27 C CR16 0.000 -6.977 -1.695 2.393
359 H27 H H 0.000 -7.155 -0.765 1.868
359 C4 C CR56 0.000 -7.987 -2.655 2.484
359 C28 C CR5 0.000 -9.368 -2.727 2.000
359 C29 C CR15 0.000 -9.862 -3.911 2.397
359 H29 H H 0.000 -10.865 -4.265 2.195
359 N7 N NR15 0.000 -8.910 -4.603 3.095
359 HN7 H H 0.000 -9.042 -5.547 3.509
359 C3 C CR56 0.000 -7.750 -3.861 3.166
359 C12 C CR16 0.000 -6.506 -4.089 3.745
359 H12 H H 0.000 -6.316 -5.016 4.272
359 C1 C CH2 0.000 -10.096 -1.672 1.208
359 H1 H H 0.000 -9.773 -0.682 1.539
359 H1A H H 0.000 -11.171 -1.775 1.368
359 C5 C CH1 0.000 -9.781 -1.843 -0.280
359 H5 H H 0.000 -8.692 -1.828 -0.427
359 N4 N NH1 0.000 -10.320 -3.122 -0.749
359 HN4 H H 0.000 -11.188 -3.473 -0.371
359 S1 S ST 0.000 -9.506 -3.990 -1.899
359 O3 O OS 0.000 -9.262 -3.053 -2.939
359 C9 C CH2 0.000 -7.952 -4.465 -1.093
359 H9 H H 0.000 -8.171 -5.064 -0.207
359 H9A H H 0.000 -7.407 -3.566 -0.798
359 C8 C CH3 0.000 -7.101 -5.283 -2.068
359 H8B H H 0.000 -7.628 -6.156 -2.356
359 H8A H H 0.000 -6.888 -4.702 -2.929
359 H8 H H 0.000 -6.191 -5.562 -1.600
359 O4 O OS 0.000 -10.322 -5.132 -2.119
359 C14 C C 0.000 -10.408 -0.716 -1.058
359 O1 O O 0.000 -11.455 -0.894 -1.644
359 N5 N NH1 0.000 -9.810 0.491 -1.099
359 HN5 H H 0.000 -8.939 0.639 -0.610
359 C15 C CH1 0.000 -10.424 1.588 -1.852
359 H15 H H 0.000 -10.918 1.186 -2.748
359 C18 C CH2 0.000 -11.458 2.294 -0.972
359 H18 H H 0.000 -11.850 3.166 -1.500
359 H18A H H 0.000 -10.985 2.615 -0.042
359 C19 C CH2 0.000 -12.602 1.329 -0.658
359 H19 H H 0.000 -12.208 0.457 -0.131
359 H19A H H 0.000 -13.073 1.008 -1.589
359 C2 C C 0.000 -13.621 2.024 0.209
359 N3 N NH2 0.000 -14.724 1.364 0.614
359 HN3A H H 0.000 -15.411 1.827 1.197
359 HN3 H H 0.000 -14.872 0.401 0.339
359 O2 O O 0.000 -13.448 3.178 0.542
359 C20 C C 0.000 -9.359 2.571 -2.264
359 O5 O O 0.000 -8.202 2.376 -1.959
359 N6 N NH1 0.000 -9.693 3.669 -2.971
359 HN6 H H 0.000 -10.657 3.832 -3.225
359 C21 C CH2 0.000 -8.658 4.626 -3.371
359 H21 H H 0.000 -7.920 4.122 -3.998
359 H21A H H 0.000 -8.167 5.024 -2.481
359 C25 C CR6 0.000 -9.290 5.754 -4.145
359 C16 C CR16 0.000 -9.744 6.877 -3.478
359 H16 H H 0.000 -9.646 6.943 -2.402
359 C24 C CR16 0.000 -9.412 5.662 -5.520
359 H24 H H 0.000 -9.054 4.780 -6.037
359 C23 C CR16 0.000 -9.989 6.693 -6.235
359 H23 H H 0.000 -10.083 6.620 -7.311
359 C22 C CR6 0.000 -10.449 7.828 -5.567
359 C17 C CR16 0.000 -10.323 7.914 -4.181
359 H17 H H 0.000 -10.679 8.792 -3.657
359 C26 C C 0.000 -11.069 8.936 -6.328
359 N2 N NH2 0.000 -11.193 8.848 -7.697
359 HN2A H H 0.000 -11.618 9.603 -8.234
359 HN2 H H 0.000 -10.862 8.026 -8.200
359 N1 N N 0.000 -11.499 9.995 -5.703
359 HN1 H H 0.000 -11.903 10.721 -6.185
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
359 O7 n/a C34 START
359 C34 O7 C33 .
359 O8 C34 . .
359 C33 C34 C30 .
359 C11 C33 H11 .
359 H11 C11 . .
359 C30 C33 C32 .
359 H30 C30 . .
359 C32 C30 C7 .
359 C31 C32 C10 .
359 H31 C31 . .
359 C10 C31 H10 .
359 H10 C10 . .
359 C7 C32 O6 .
359 H7 C7 . .
359 H7A C7 . .
359 O6 C7 C6 .
359 C6 O6 C27 .
359 C13 C6 H13 .
359 H13 C13 . .
359 C27 C6 C4 .
359 H27 C27 . .
359 C4 C27 C28 .
359 C28 C4 C1 .
359 C29 C28 N7 .
359 H29 C29 . .
359 N7 C29 C3 .
359 HN7 N7 . .
359 C3 N7 C12 .
359 C12 C3 H12 .
359 H12 C12 . .
359 C1 C28 C5 .
359 H1 C1 . .
359 H1A C1 . .
359 C5 C1 C14 .
359 H5 C5 . .
359 N4 C5 S1 .
359 HN4 N4 . .
359 S1 N4 O4 .
359 O3 S1 . .
359 C9 S1 C8 .
359 H9 C9 . .
359 H9A C9 . .
359 C8 C9 H8 .
359 H8B C8 . .
359 H8A C8 . .
359 H8 C8 . .
359 O4 S1 . .
359 C14 C5 N5 .
359 O1 C14 . .
359 N5 C14 C15 .
359 HN5 N5 . .
359 C15 N5 C20 .
359 H15 C15 . .
359 C18 C15 C19 .
359 H18 C18 . .
359 H18A C18 . .
359 C19 C18 C2 .
359 H19 C19 . .
359 H19A C19 . .
359 C2 C19 O2 .
359 N3 C2 HN3 .
359 HN3A N3 . .
359 HN3 N3 . .
359 O2 C2 . .
359 C20 C15 N6 .
359 O5 C20 . .
359 N6 C20 C21 .
359 HN6 N6 . .
359 C21 N6 C25 .
359 H21 C21 . .
359 H21A C21 . .
359 C25 C21 C24 .
359 C16 C25 H16 .
359 H16 C16 . .
359 C24 C25 C23 .
359 H24 C24 . .
359 C23 C24 C22 .
359 H23 C23 . .
359 C22 C23 C26 .
359 C17 C22 H17 .
359 H17 C17 . .
359 C26 C22 N1 .
359 N2 C26 HN2 .
359 HN2A N2 . .
359 HN2 N2 . .
359 N1 C26 HN1 .
359 HN1 N1 . END
359 C16 C17 . ADD
359 C13 C12 . ADD
359 C3 C4 . ADD
359 C11 C10 . 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
359 O1 C14 double 1.220 0.020
359 N5 C14 single 1.330 0.020
359 C14 C5 single 1.500 0.020
359 C15 N5 single 1.450 0.020
359 C18 C15 single 1.524 0.020
359 C20 C15 single 1.500 0.020
359 C19 C18 single 1.524 0.020
359 C2 C19 single 1.510 0.020
359 O5 C20 double 1.220 0.020
359 N6 C20 single 1.330 0.020
359 C21 N6 single 1.450 0.020
359 C25 C21 single 1.511 0.020
359 C16 C17 double 1.390 0.020
359 C16 C25 single 1.390 0.020
359 C17 C22 single 1.390 0.020
359 C22 C23 double 1.390 0.020
359 C26 C22 single 1.500 0.020
359 C23 C24 single 1.390 0.020
359 C24 C25 double 1.390 0.020
359 N1 C26 double 1.260 0.020
359 N2 C26 single 1.332 0.020
359 O2 C2 double 1.220 0.020
359 N3 C2 single 1.332 0.020
359 C5 C1 single 1.524 0.020
359 C1 C28 single 1.510 0.020
359 N4 C5 single 1.450 0.020
359 S1 N4 single 1.600 0.020
359 O4 S1 double 1.436 0.020
359 O3 S1 double 1.436 0.020
359 C9 S1 single 1.662 0.020
359 C8 C9 single 1.513 0.020
359 C13 C12 double 1.390 0.020
359 C13 C6 single 1.390 0.020
359 C12 C3 single 1.390 0.020
359 C3 C4 double 1.490 0.020
359 C3 N7 single 1.340 0.020
359 C4 C27 single 1.390 0.020
359 C28 C4 single 1.490 0.020
359 C27 C6 double 1.390 0.020
359 C6 O6 single 1.370 0.020
359 N7 C29 single 1.350 0.020
359 C29 C28 double 1.387 0.020
359 O6 C7 single 1.426 0.020
359 C7 C32 single 1.511 0.020
359 C11 C10 double 1.390 0.020
359 C11 C33 single 1.390 0.020
359 C10 C31 single 1.390 0.020
359 C31 C32 double 1.390 0.020
359 C32 C30 single 1.390 0.020
359 C30 C33 double 1.390 0.020
359 C33 C34 single 1.500 0.020
359 O8 C34 deloc 1.250 0.020
359 C34 O7 deloc 1.250 0.020
359 HN5 N5 single 1.010 0.020
359 H15 C15 single 1.099 0.020
359 H18 C18 single 1.092 0.020
359 H18A C18 single 1.092 0.020
359 H19 C19 single 1.092 0.020
359 H19A C19 single 1.092 0.020
359 HN6 N6 single 1.010 0.020
359 H21 C21 single 1.092 0.020
359 H21A C21 single 1.092 0.020
359 H16 C16 single 1.083 0.020
359 H17 C17 single 1.083 0.020
359 H23 C23 single 1.083 0.020
359 H24 C24 single 1.083 0.020
359 HN1 N1 single 0.954 0.020
359 HN3 N3 single 1.010 0.020
359 HN3A N3 single 1.010 0.020
359 H1 C1 single 1.092 0.020
359 H1A C1 single 1.092 0.020
359 HN4 N4 single 1.010 0.020
359 H5 C5 single 1.099 0.020
359 H9 C9 single 1.092 0.020
359 H9A C9 single 1.092 0.020
359 H8 C8 single 1.059 0.020
359 H8A C8 single 1.059 0.020
359 H8B C8 single 1.059 0.020
359 HN2 N2 single 1.010 0.020
359 HN2A N2 single 1.010 0.020
359 H13 C13 single 1.083 0.020
359 H12 C12 single 1.083 0.020
359 H27 C27 single 1.083 0.020
359 HN7 N7 single 1.040 0.020
359 H29 C29 single 1.083 0.020
359 H7 C7 single 1.092 0.020
359 H7A C7 single 1.092 0.020
359 H11 C11 single 1.083 0.020
359 H10 C10 single 1.083 0.020
359 H31 C31 single 1.083 0.020
359 H30 C30 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
359 O7 C34 O8 123.000 3.000
359 O7 C34 C33 120.000 3.000
359 O8 C34 C33 120.000 3.000
359 C34 C33 C11 120.000 3.000
359 C34 C33 C30 120.000 3.000
359 C11 C33 C30 120.000 3.000
359 C33 C11 H11 120.000 3.000
359 C33 C11 C10 120.000 3.000
359 H11 C11 C10 120.000 3.000
359 C33 C30 H30 120.000 3.000
359 C33 C30 C32 120.000 3.000
359 H30 C30 C32 120.000 3.000
359 C30 C32 C31 120.000 3.000
359 C30 C32 C7 120.000 3.000
359 C31 C32 C7 120.000 3.000
359 C32 C31 H31 120.000 3.000
359 C32 C31 C10 120.000 3.000
359 H31 C31 C10 120.000 3.000
359 C31 C10 H10 120.000 3.000
359 C31 C10 C11 120.000 3.000
359 H10 C10 C11 120.000 3.000
359 C32 C7 H7 109.470 3.000
359 C32 C7 H7A 109.470 3.000
359 C32 C7 O6 109.470 3.000
359 H7 C7 H7A 107.900 3.000
359 H7 C7 O6 109.470 3.000
359 H7A C7 O6 109.470 3.000
359 C7 O6 C6 120.000 3.000
359 O6 C6 C13 120.000 3.000
359 O6 C6 C27 120.000 3.000
359 C13 C6 C27 120.000 3.000
359 C6 C13 H13 120.000 3.000
359 C6 C13 C12 120.000 3.000
359 H13 C13 C12 120.000 3.000
359 C6 C27 H27 120.000 3.000
359 C6 C27 C4 120.000 3.000
359 H27 C27 C4 120.000 3.000
359 C27 C4 C28 126.000 3.000
359 C27 C4 C3 120.000 3.000
359 C28 C4 C3 108.000 3.000
359 C4 C28 C29 108.000 3.000
359 C4 C28 C1 126.000 3.000
359 C29 C28 C1 126.000 3.000
359 C28 C29 H29 126.000 3.000
359 C28 C29 N7 108.000 3.000
359 H29 C29 N7 126.000 3.000
359 C29 N7 HN7 126.000 3.000
359 C29 N7 C3 108.000 3.000
359 HN7 N7 C3 126.000 3.000
359 N7 C3 C12 132.000 3.000
359 N7 C3 C4 108.000 3.000
359 C12 C3 C4 120.000 3.000
359 C3 C12 H12 120.000 3.000
359 C3 C12 C13 120.000 3.000
359 H12 C12 C13 120.000 3.000
359 C28 C1 H1 109.470 3.000
359 C28 C1 H1A 109.470 3.000
359 C28 C1 C5 109.470 3.000
359 H1 C1 H1A 107.900 3.000
359 H1 C1 C5 109.470 3.000
359 H1A C1 C5 109.470 3.000
359 C1 C5 H5 108.340 3.000
359 C1 C5 N4 110.000 3.000
359 C1 C5 C14 109.470 3.000
359 H5 C5 N4 108.550 3.000
359 H5 C5 C14 108.810 3.000
359 N4 C5 C14 111.600 3.000
359 C5 N4 HN4 118.500 3.000
359 C5 N4 S1 120.000 3.000
359 HN4 N4 S1 120.000 3.000
359 N4 S1 C9 109.500 3.000
359 N4 S1 O3 109.500 3.000
359 N4 S1 O4 109.500 3.000
359 C9 S1 O3 109.500 3.000
359 C9 S1 O4 109.500 3.000
359 O3 S1 O4 109.500 3.000
359 S1 C9 H9 109.500 3.000
359 S1 C9 H9A 109.500 3.000
359 S1 C9 C8 109.500 3.000
359 H9 C9 H9A 107.900 3.000
359 H9 C9 C8 109.470 3.000
359 H9A C9 C8 109.470 3.000
359 C9 C8 H8B 109.470 3.000
359 C9 C8 H8A 109.470 3.000
359 C9 C8 H8 109.470 3.000
359 H8B C8 H8A 109.470 3.000
359 H8B C8 H8 109.470 3.000
359 H8A C8 H8 109.470 3.000
359 C5 C14 O1 120.500 3.000
359 C5 C14 N5 116.500 3.000
359 O1 C14 N5 123.000 3.000
359 C14 N5 HN5 120.000 3.000
359 C14 N5 C15 121.500 3.000
359 HN5 N5 C15 118.500 3.000
359 N5 C15 H15 108.550 3.000
359 N5 C15 C18 110.000 3.000
359 N5 C15 C20 111.600 3.000
359 H15 C15 C18 108.340 3.000
359 H15 C15 C20 108.810 3.000
359 C18 C15 C20 109.470 3.000
359 C15 C18 H18 109.470 3.000
359 C15 C18 H18A 109.470 3.000
359 C15 C18 C19 111.000 3.000
359 H18 C18 H18A 107.900 3.000
359 H18 C18 C19 109.470 3.000
359 H18A C18 C19 109.470 3.000
359 C18 C19 H19 109.470 3.000
359 C18 C19 H19A 109.470 3.000
359 C18 C19 C2 109.470 3.000
359 H19 C19 H19A 107.900 3.000
359 H19 C19 C2 109.470 3.000
359 H19A C19 C2 109.470 3.000
359 C19 C2 N3 116.500 3.000
359 C19 C2 O2 120.500 3.000
359 N3 C2 O2 123.000 3.000
359 C2 N3 HN3A 120.000 3.000
359 C2 N3 HN3 120.000 3.000
359 HN3A N3 HN3 120.000 3.000
359 C15 C20 O5 120.500 3.000
359 C15 C20 N6 116.500 3.000
359 O5 C20 N6 123.000 3.000
359 C20 N6 HN6 120.000 3.000
359 C20 N6 C21 121.500 3.000
359 HN6 N6 C21 118.500 3.000
359 N6 C21 H21 109.470 3.000
359 N6 C21 H21A 109.470 3.000
359 N6 C21 C25 109.500 3.000
359 H21 C21 H21A 107.900 3.000
359 H21 C21 C25 109.470 3.000
359 H21A C21 C25 109.470 3.000
359 C21 C25 C16 120.000 3.000
359 C21 C25 C24 120.000 3.000
359 C16 C25 C24 120.000 3.000
359 C25 C16 H16 120.000 3.000
359 C25 C16 C17 120.000 3.000
359 H16 C16 C17 120.000 3.000
359 C25 C24 H24 120.000 3.000
359 C25 C24 C23 120.000 3.000
359 H24 C24 C23 120.000 3.000
359 C24 C23 H23 120.000 3.000
359 C24 C23 C22 120.000 3.000
359 H23 C23 C22 120.000 3.000
359 C23 C22 C17 120.000 3.000
359 C23 C22 C26 120.000 3.000
359 C17 C22 C26 120.000 3.000
359 C22 C17 H17 120.000 3.000
359 C22 C17 C16 120.000 3.000
359 H17 C17 C16 120.000 3.000
359 C22 C26 N2 120.000 3.000
359 C22 C26 N1 120.000 3.000
359 N2 C26 N1 120.000 3.000
359 C26 N2 HN2A 120.000 3.000
359 C26 N2 HN2 120.000 3.000
359 HN2A N2 HN2 120.000 3.000
359 C26 N1 HN1 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
359 var_1 O7 C34 C33 C30 -0.030 20.000 1
359 CONST_1 C34 C33 C11 C10 180.000 0.000 0
359 CONST_2 C33 C11 C10 C31 0.000 0.000 0
359 CONST_3 C34 C33 C30 C32 180.000 0.000 0
359 CONST_4 C33 C30 C32 C7 180.000 0.000 0
359 CONST_5 C30 C32 C31 C10 0.000 0.000 0
359 CONST_6 C32 C31 C10 C11 0.000 0.000 0
359 var_2 C30 C32 C7 O6 -90.056 20.000 2
359 var_3 C32 C7 O6 C6 179.992 20.000 1
359 var_4 C7 O6 C6 C27 179.986 20.000 1
359 CONST_7 O6 C6 C13 C12 180.000 0.000 0
359 CONST_8 C6 C13 C12 C3 0.000 0.000 0
359 CONST_9 O6 C6 C27 C4 180.000 0.000 0
359 CONST_10 C6 C27 C4 C28 180.000 0.000 0
359 CONST_11 C27 C4 C28 C1 0.000 0.000 0
359 CONST_12 C4 C28 C29 N7 0.000 0.000 0
359 CONST_13 C28 C29 N7 C3 0.000 0.000 0
359 CONST_14 C29 N7 C3 C12 180.000 0.000 0
359 CONST_15 N7 C3 C4 C27 180.000 0.000 0
359 CONST_16 N7 C3 C12 C13 180.000 0.000 0
359 var_5 C4 C28 C1 C5 85.037 20.000 2
359 var_6 C28 C1 C5 C14 -175.005 20.000 3
359 var_7 C1 C5 N4 S1 -144.996 20.000 3
359 var_8 C5 N4 S1 O4 -178.914 20.000 1
359 var_9 N4 S1 C9 C8 179.993 20.000 1
359 var_10 S1 C9 C8 H8 179.973 20.000 3
359 var_11 C1 C5 C14 N5 79.694 20.000 3
359 CONST_17 C5 C14 N5 C15 180.000 0.000 0
359 var_12 C14 N5 C15 C20 -154.969 20.000 3
359 var_13 N5 C15 C18 C19 -65.036 20.000 3
359 var_14 C15 C18 C19 C2 -179.995 20.000 3
359 var_15 C18 C19 C2 O2 0.007 20.000 3
359 CONST_18 C19 C2 N3 HN3 0.000 0.000 0
359 var_16 N5 C15 C20 N6 -179.962 20.000 3
359 CONST_19 C15 C20 N6 C21 180.000 0.000 0
359 var_17 C20 N6 C21 C25 179.995 20.000 3
359 var_18 N6 C21 C25 C24 -89.991 20.000 2
359 CONST_20 C21 C25 C16 C17 180.000 0.000 0
359 CONST_21 C25 C16 C17 C22 0.000 0.000 0
359 CONST_22 C21 C25 C24 C23 180.000 0.000 0
359 CONST_23 C25 C24 C23 C22 0.000 0.000 0
359 CONST_24 C24 C23 C22 C26 180.000 0.000 0
359 CONST_25 C23 C22 C17 C16 0.000 0.000 0
359 var_19 C23 C22 C26 N1 179.977 20.000 1
359 CONST_26 C22 C26 N2 HN2 0.000 0.000 0
359 CONST_27 C22 C26 N1 HN1 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
359 chir_01 C15 N5 C18 C20 negativ
359 chir_02 C5 C14 C1 N4 negativ
359 chir_03 S1 N4 O4 O3 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
359 plan-1 C14 0.020
359 plan-1 O1 0.020
359 plan-1 N5 0.020
359 plan-1 C5 0.020
359 plan-1 HN5 0.020
359 plan-2 N5 0.020
359 plan-2 C14 0.020
359 plan-2 C15 0.020
359 plan-2 HN5 0.020
359 plan-3 C20 0.020
359 plan-3 C15 0.020
359 plan-3 O5 0.020
359 plan-3 N6 0.020
359 plan-3 HN6 0.020
359 plan-4 N6 0.020
359 plan-4 C20 0.020
359 plan-4 C21 0.020
359 plan-4 HN6 0.020
359 plan-5 C16 0.020
359 plan-5 C17 0.020
359 plan-5 C25 0.020
359 plan-5 H16 0.020
359 plan-5 C22 0.020
359 plan-5 C23 0.020
359 plan-5 C24 0.020
359 plan-5 H17 0.020
359 plan-5 C26 0.020
359 plan-5 H23 0.020
359 plan-5 H24 0.020
359 plan-5 C21 0.020
359 plan-6 C26 0.020
359 plan-6 C22 0.020
359 plan-6 N1 0.020
359 plan-6 N2 0.020
359 plan-6 HN1 0.020
359 plan-6 HN2A 0.020
359 plan-6 HN2 0.020
359 plan-7 C2 0.020
359 plan-7 C19 0.020
359 plan-7 O2 0.020
359 plan-7 N3 0.020
359 plan-7 HN3A 0.020
359 plan-7 HN3 0.020
359 plan-8 N3 0.020
359 plan-8 C2 0.020
359 plan-8 HN3 0.020
359 plan-8 HN3A 0.020
359 plan-9 N4 0.020
359 plan-9 C5 0.020
359 plan-9 S1 0.020
359 plan-9 HN4 0.020
359 plan-10 N2 0.020
359 plan-10 C26 0.020
359 plan-10 HN2 0.020
359 plan-10 HN2A 0.020
359 plan-11 C13 0.020
359 plan-11 C12 0.020
359 plan-11 C6 0.020
359 plan-11 H13 0.020
359 plan-11 C27 0.020
359 plan-11 C3 0.020
359 plan-11 H12 0.020
359 plan-11 C4 0.020
359 plan-11 N7 0.020
359 plan-11 C29 0.020
359 plan-11 C28 0.020
359 plan-11 H27 0.020
359 plan-11 O6 0.020
359 plan-11 HN7 0.020
359 plan-11 H29 0.020
359 plan-11 C1 0.020
359 plan-12 C11 0.020
359 plan-12 C10 0.020
359 plan-12 C33 0.020
359 plan-12 H11 0.020
359 plan-12 C31 0.020
359 plan-12 C32 0.020
359 plan-12 C30 0.020
359 plan-12 H10 0.020
359 plan-12 H31 0.020
359 plan-12 C7 0.020
359 plan-12 H30 0.020
359 plan-12 C34 0.020
359 plan-13 C34 0.020
359 plan-13 C33 0.020
359 plan-13 O8 0.020
359 plan-13 O7 0.020
# ------------------------------------------------------
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