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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
CTA CTA 'CYCLOTHEONAMIDE A ' non-polymer 98 53 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CTA
#
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
CTA O53 O O 0.000 0.000 0.000 0.000
CTA C52 C C1 0.000 -0.147 -0.814 0.887
CTA H52 H H 0.000 0.706 -1.168 1.440
CTA N51 N NH1 0.000 -1.379 -1.275 1.181
CTA H51 H H 0.000 -1.501 -1.953 1.920
CTA C20 C CH1 0.000 -2.541 -0.793 0.428
CTA H20 H H 0.000 -2.358 0.236 0.088
CTA C21 C CH2 0.000 -2.763 -1.702 -0.783
CTA H211 H H 0.000 -3.076 -2.692 -0.446
CTA H212 H H 0.000 -1.834 -1.788 -1.351
CTA N22 N NH1 0.000 -3.816 -1.116 -1.643
CTA H22 H H 0.000 -3.810 -0.145 -1.921
CTA C1 C C 0.000 -4.798 -1.983 -2.036
CTA O23 O O 0.000 -4.811 -3.132 -1.648
CTA C19 C C 0.000 -3.760 -0.821 1.314
CTA O50 O O 0.000 -4.649 -1.613 1.079
CTA N18 N N 0.000 -3.873 0.007 2.360
CTA C17 C CH2 0.000 -2.937 1.087 2.795
CTA H171 H H 0.000 -3.351 2.095 2.724
CTA H172 H H 0.000 -1.962 1.060 2.305
CTA C16 C CH2 0.000 -2.778 0.692 4.299
CTA H161 H H 0.000 -2.350 1.484 4.916
CTA H162 H H 0.000 -2.216 -0.232 4.451
CTA C15 C CH2 0.000 -4.263 0.467 4.698
CTA H152 H H 0.000 -4.728 1.379 5.079
CTA H151 H H 0.000 -4.374 -0.332 5.434
CTA C14 C CH1 0.000 -4.951 0.050 3.374
CTA H14 H H 0.000 -5.421 -0.938 3.479
CTA C13 C C 0.000 -5.977 1.084 2.995
CTA O49 O O 0.000 -5.825 2.243 3.333
CTA N12 N NH1 0.000 -7.080 0.721 2.280
CTA H12 H H 0.000 -7.221 -0.223 1.950
CTA C11 C CH1 0.000 -8.056 1.797 2.018
CTA H11 H H 0.000 -7.976 2.538 2.826
CTA C42 C CH2 0.000 -7.744 2.494 0.695
CTA H421 H H 0.000 -8.462 3.301 0.532
CTA H422 H H 0.000 -7.818 1.773 -0.122
CTA C43 C CH2 0.000 -6.328 3.071 0.742
CTA H431 H H 0.000 -5.612 2.263 0.906
CTA H432 H H 0.000 -6.256 3.791 1.559
CTA C44 C CH2 0.000 -6.017 3.768 -0.583
CTA H441 H H 0.000 -6.734 4.575 -0.746
CTA H442 H H 0.000 -6.091 3.047 -1.400
CTA N45 N NH1 0.000 -4.660 4.320 -0.538
CTA H45 H H 0.000 -4.095 4.203 0.291
CTA C46 C C 0.000 -4.157 4.996 -1.623
CTA N48 N N 0.000 -4.886 5.146 -2.694
CTA H48 H H 0.000 -5.778 4.789 -2.737
CTA N47 N NH2 0.000 -2.884 5.514 -1.581
CTA H472 H H 0.000 -2.303 5.403 -0.752
CTA H471 H H 0.000 -2.500 6.017 -2.379
CTA C10 C C 0.000 -9.453 1.253 2.015
CTA O41 O O 0.000 -10.167 1.463 2.979
CTA C9 C C 0.000 -10.012 0.458 0.886
CTA O40 O O 0.000 -11.224 0.322 0.801
CTA N8 N NH1 0.000 -9.194 -0.080 -0.061
CTA H8 H H 0.000 -8.191 -0.116 0.056
CTA C7 C CH1 0.000 -9.865 -0.609 -1.274
CTA H7 H H 0.000 -10.694 0.053 -1.564
CTA C33 C CH2 0.000 -10.392 -2.019 -1.005
CTA H331 H H 0.000 -9.564 -2.665 -0.704
CTA H332 H H 0.000 -10.849 -2.416 -1.914
CTA C34 C CR6 0.000 -11.419 -1.971 0.096
CTA C39 C CR16 0.000 -11.029 -2.121 1.413
CTA H39 H H 0.000 -9.984 -2.277 1.654
CTA C38 C CR16 0.000 -11.972 -2.071 2.423
CTA H38 H H 0.000 -11.665 -2.181 3.456
CTA C37 C CR16 0.000 -13.306 -1.881 2.115
CTA H37 H H 0.000 -14.044 -1.846 2.906
CTA C36 C CR16 0.000 -13.697 -1.736 0.798
CTA H36 H H 0.000 -14.742 -1.588 0.556
CTA C35 C CR16 0.000 -12.754 -1.781 -0.212
CTA H35 H H 0.000 -13.061 -1.667 -1.244
CTA C6 C C 0.000 -8.833 -0.658 -2.379
CTA O32 O O 0.000 -7.810 -0.026 -2.250
CTA N5 N NH1 0.000 -9.072 -1.422 -3.471
CTA H5 H H 0.000 -10.016 -1.658 -3.739
CTA C4 C CH1 0.000 -7.922 -1.903 -4.261
CTA H4 H H 0.000 -8.239 -2.789 -4.829
CTA C3 C C1 0.000 -6.812 -2.312 -3.332
CTA H3 H H 0.000 -6.806 -3.320 -2.952
CTA C2 C C1 0.000 -5.840 -1.489 -2.956
CTA H2 H H 0.000 -5.813 -0.475 -3.318
CTA C24 C CH2 0.000 -7.458 -0.840 -5.253
CTA H241 H H 0.000 -6.634 -1.235 -5.850
CTA H242 H H 0.000 -7.120 0.043 -4.707
CTA C25 C CR6 0.000 -8.603 -0.465 -6.159
CTA C30 C CR16 0.000 -8.797 -1.150 -7.344
CTA H30 H H 0.000 -8.124 -1.951 -7.623
CTA C29 C CR16 0.000 -9.849 -0.812 -8.174
CTA H29 H H 0.000 -10.005 -1.353 -9.099
CTA C28 C CR6 0.000 -10.705 0.219 -7.821
CTA O31 O OH1 0.000 -11.738 0.557 -8.639
CTA H31 H H 0.000 -11.444 1.230 -9.267
CTA C27 C CR16 0.000 -10.505 0.908 -6.634
CTA H27 H H 0.000 -11.172 1.715 -6.357
CTA C26 C CR16 0.000 -9.455 0.563 -5.805
CTA H26 H H 0.000 -9.299 1.100 -4.878
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
CTA O53 n/a C52 START
CTA C52 O53 N51 .
CTA H52 C52 . .
CTA N51 C52 C20 .
CTA H51 N51 . .
CTA C20 N51 C19 .
CTA H20 C20 . .
CTA C21 C20 N22 .
CTA H211 C21 . .
CTA H212 C21 . .
CTA N22 C21 C1 .
CTA H22 N22 . .
CTA C1 N22 O23 .
CTA O23 C1 . .
CTA C19 C20 N18 .
CTA O50 C19 . .
CTA N18 C19 C14 .
CTA C17 N18 C16 .
CTA H171 C17 . .
CTA H172 C17 . .
CTA C16 C17 C15 .
CTA H161 C16 . .
CTA H162 C16 . .
CTA C15 C16 H151 .
CTA H152 C15 . .
CTA H151 C15 . .
CTA C14 N18 C13 .
CTA H14 C14 . .
CTA C13 C14 N12 .
CTA O49 C13 . .
CTA N12 C13 C11 .
CTA H12 N12 . .
CTA C11 N12 C10 .
CTA H11 C11 . .
CTA C42 C11 C43 .
CTA H421 C42 . .
CTA H422 C42 . .
CTA C43 C42 C44 .
CTA H431 C43 . .
CTA H432 C43 . .
CTA C44 C43 N45 .
CTA H441 C44 . .
CTA H442 C44 . .
CTA N45 C44 C46 .
CTA H45 N45 . .
CTA C46 N45 N47 .
CTA N48 C46 H48 .
CTA H48 N48 . .
CTA N47 C46 H471 .
CTA H472 N47 . .
CTA H471 N47 . .
CTA C10 C11 C9 .
CTA O41 C10 . .
CTA C9 C10 N8 .
CTA O40 C9 . .
CTA N8 C9 C7 .
CTA H8 N8 . .
CTA C7 N8 C6 .
CTA H7 C7 . .
CTA C33 C7 C34 .
CTA H331 C33 . .
CTA H332 C33 . .
CTA C34 C33 C39 .
CTA C39 C34 C38 .
CTA H39 C39 . .
CTA C38 C39 C37 .
CTA H38 C38 . .
CTA C37 C38 C36 .
CTA H37 C37 . .
CTA C36 C37 C35 .
CTA H36 C36 . .
CTA C35 C36 H35 .
CTA H35 C35 . .
CTA C6 C7 N5 .
CTA O32 C6 . .
CTA N5 C6 C4 .
CTA H5 N5 . .
CTA C4 N5 C24 .
CTA H4 C4 . .
CTA C3 C4 C2 .
CTA H3 C3 . .
CTA C2 C3 H2 .
CTA H2 C2 . .
CTA C24 C4 C25 .
CTA H241 C24 . .
CTA H242 C24 . .
CTA C25 C24 C30 .
CTA C30 C25 C29 .
CTA H30 C30 . .
CTA C29 C30 C28 .
CTA H29 C29 . .
CTA C28 C29 C27 .
CTA O31 C28 H31 .
CTA H31 O31 . .
CTA C27 C28 C26 .
CTA H27 C27 . .
CTA C26 C27 H26 .
CTA H26 C26 . END
CTA C1 C2 . ADD
CTA C14 C15 . ADD
CTA C25 C26 . ADD
CTA C34 C35 . 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
CTA C1 C2 single 1.475 0.020
CTA C1 N22 single 1.330 0.020
CTA O23 C1 double 1.220 0.020
CTA C2 C3 double 1.330 0.020
CTA H2 C2 single 1.077 0.020
CTA C3 C4 single 1.510 0.020
CTA H3 C3 single 1.077 0.020
CTA C4 N5 single 1.450 0.020
CTA C24 C4 single 1.524 0.020
CTA H4 C4 single 1.099 0.020
CTA N5 C6 single 1.330 0.020
CTA H5 N5 single 1.010 0.020
CTA C6 C7 single 1.500 0.020
CTA O32 C6 double 1.220 0.020
CTA C7 N8 single 1.450 0.020
CTA C33 C7 single 1.524 0.020
CTA H7 C7 single 1.099 0.020
CTA N8 C9 single 1.330 0.020
CTA H8 N8 single 1.010 0.020
CTA C9 C10 single 1.460 0.020
CTA O40 C9 double 1.220 0.020
CTA C10 C11 single 1.500 0.020
CTA O41 C10 double 1.220 0.020
CTA C11 N12 single 1.450 0.020
CTA C42 C11 single 1.524 0.020
CTA H11 C11 single 1.099 0.020
CTA N12 C13 single 1.330 0.020
CTA H12 N12 single 1.010 0.020
CTA C13 C14 single 1.500 0.020
CTA O49 C13 double 1.220 0.020
CTA C14 C15 single 1.524 0.020
CTA C14 N18 single 1.455 0.020
CTA H14 C14 single 1.099 0.020
CTA C15 C16 single 1.524 0.020
CTA H151 C15 single 1.092 0.020
CTA H152 C15 single 1.092 0.020
CTA C16 C17 single 1.524 0.020
CTA H161 C16 single 1.092 0.020
CTA H162 C16 single 1.092 0.020
CTA C17 N18 single 1.455 0.020
CTA H171 C17 single 1.092 0.020
CTA H172 C17 single 1.092 0.020
CTA N18 C19 single 1.330 0.020
CTA C19 C20 single 1.500 0.020
CTA O50 C19 double 1.220 0.020
CTA C21 C20 single 1.524 0.020
CTA C20 N51 single 1.450 0.020
CTA H20 C20 single 1.099 0.020
CTA N22 C21 single 1.450 0.020
CTA H211 C21 single 1.092 0.020
CTA H212 C21 single 1.092 0.020
CTA H22 N22 single 1.010 0.020
CTA C25 C24 single 1.511 0.020
CTA H241 C24 single 1.092 0.020
CTA H242 C24 single 1.092 0.020
CTA C25 C26 double 1.390 0.020
CTA C30 C25 single 1.390 0.020
CTA C26 C27 single 1.390 0.020
CTA H26 C26 single 1.083 0.020
CTA C27 C28 double 1.390 0.020
CTA H27 C27 single 1.083 0.020
CTA C28 C29 single 1.390 0.020
CTA O31 C28 single 1.362 0.020
CTA C29 C30 double 1.390 0.020
CTA H29 C29 single 1.083 0.020
CTA H30 C30 single 1.083 0.020
CTA H31 O31 single 0.967 0.020
CTA C34 C33 single 1.511 0.020
CTA H331 C33 single 1.092 0.020
CTA H332 C33 single 1.092 0.020
CTA C34 C35 double 1.390 0.020
CTA C39 C34 single 1.390 0.020
CTA C35 C36 single 1.390 0.020
CTA H35 C35 single 1.083 0.020
CTA C36 C37 double 1.390 0.020
CTA H36 C36 single 1.083 0.020
CTA C37 C38 single 1.390 0.020
CTA H37 C37 single 1.083 0.020
CTA C38 C39 double 1.390 0.020
CTA H38 C38 single 1.083 0.020
CTA H39 C39 single 1.083 0.020
CTA C43 C42 single 1.524 0.020
CTA H421 C42 single 1.092 0.020
CTA H422 C42 single 1.092 0.020
CTA C44 C43 single 1.524 0.020
CTA H431 C43 single 1.092 0.020
CTA H432 C43 single 1.092 0.020
CTA N45 C44 single 1.450 0.020
CTA H441 C44 single 1.092 0.020
CTA H442 C44 single 1.092 0.020
CTA C46 N45 single 1.330 0.020
CTA H45 N45 single 1.010 0.020
CTA N47 C46 single 1.332 0.020
CTA N48 C46 double 1.260 0.020
CTA H471 N47 single 1.010 0.020
CTA H472 N47 single 1.010 0.020
CTA H48 N48 single 0.954 0.020
CTA N51 C52 single 1.330 0.020
CTA H51 N51 single 1.010 0.020
CTA C52 O53 double 1.220 0.020
CTA H52 C52 single 1.077 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
CTA O53 C52 H52 123.000 3.000
CTA O53 C52 N51 120.000 3.000
CTA H52 C52 N51 120.000 3.000
CTA C52 N51 H51 120.000 3.000
CTA C52 N51 C20 120.000 3.000
CTA H51 N51 C20 118.500 3.000
CTA N51 C20 H20 108.550 3.000
CTA N51 C20 C21 110.000 3.000
CTA N51 C20 C19 111.600 3.000
CTA H20 C20 C21 108.340 3.000
CTA H20 C20 C19 108.810 3.000
CTA C21 C20 C19 109.470 3.000
CTA C20 C21 H211 109.470 3.000
CTA C20 C21 H212 109.470 3.000
CTA C20 C21 N22 110.000 3.000
CTA H211 C21 H212 107.900 3.000
CTA H211 C21 N22 109.470 3.000
CTA H212 C21 N22 109.470 3.000
CTA C21 N22 H22 118.500 3.000
CTA C21 N22 C1 121.500 3.000
CTA H22 N22 C1 120.000 3.000
CTA N22 C1 O23 123.000 3.000
CTA N22 C1 C2 120.000 3.000
CTA O23 C1 C2 120.500 3.000
CTA C20 C19 O50 120.500 3.000
CTA C20 C19 N18 116.500 3.000
CTA O50 C19 N18 123.000 3.000
CTA C19 N18 C17 127.000 3.000
CTA C19 N18 C14 121.000 3.000
CTA C17 N18 C14 112.000 3.000
CTA N18 C17 H171 109.470 3.000
CTA N18 C17 H172 109.470 3.000
CTA N18 C17 C16 105.000 3.000
CTA H171 C17 H172 107.900 3.000
CTA H171 C17 C16 109.470 3.000
CTA H172 C17 C16 109.470 3.000
CTA C17 C16 H161 109.470 3.000
CTA C17 C16 H162 109.470 3.000
CTA C17 C16 C15 111.000 3.000
CTA H161 C16 H162 107.900 3.000
CTA H161 C16 C15 109.470 3.000
CTA H162 C16 C15 109.470 3.000
CTA C16 C15 H152 109.470 3.000
CTA C16 C15 H151 109.470 3.000
CTA C16 C15 C14 111.000 3.000
CTA H152 C15 H151 107.900 3.000
CTA H152 C15 C14 109.470 3.000
CTA H151 C15 C14 109.470 3.000
CTA N18 C14 H14 109.470 3.000
CTA N18 C14 C13 111.600 3.000
CTA N18 C14 C15 105.000 3.000
CTA H14 C14 C13 108.810 3.000
CTA H14 C14 C15 108.340 3.000
CTA C13 C14 C15 109.470 3.000
CTA C14 C13 O49 120.500 3.000
CTA C14 C13 N12 116.500 3.000
CTA O49 C13 N12 123.000 3.000
CTA C13 N12 H12 120.000 3.000
CTA C13 N12 C11 121.500 3.000
CTA H12 N12 C11 118.500 3.000
CTA N12 C11 H11 108.550 3.000
CTA N12 C11 C42 110.000 3.000
CTA N12 C11 C10 111.600 3.000
CTA H11 C11 C42 108.340 3.000
CTA H11 C11 C10 108.810 3.000
CTA C42 C11 C10 109.470 3.000
CTA C11 C42 H421 109.470 3.000
CTA C11 C42 H422 109.470 3.000
CTA C11 C42 C43 111.000 3.000
CTA H421 C42 H422 107.900 3.000
CTA H421 C42 C43 109.470 3.000
CTA H422 C42 C43 109.470 3.000
CTA C42 C43 H431 109.470 3.000
CTA C42 C43 H432 109.470 3.000
CTA C42 C43 C44 111.000 3.000
CTA H431 C43 H432 107.900 3.000
CTA H431 C43 C44 109.470 3.000
CTA H432 C43 C44 109.470 3.000
CTA C43 C44 H441 109.470 3.000
CTA C43 C44 H442 109.470 3.000
CTA C43 C44 N45 112.000 3.000
CTA H441 C44 H442 107.900 3.000
CTA H441 C44 N45 109.470 3.000
CTA H442 C44 N45 109.470 3.000
CTA C44 N45 H45 118.500 3.000
CTA C44 N45 C46 121.500 3.000
CTA H45 N45 C46 120.000 3.000
CTA N45 C46 N48 120.000 3.000
CTA N45 C46 N47 120.000 3.000
CTA N48 C46 N47 120.000 3.000
CTA C46 N48 H48 120.000 3.000
CTA C46 N47 H472 120.000 3.000
CTA C46 N47 H471 120.000 3.000
CTA H472 N47 H471 120.000 3.000
CTA C11 C10 O41 120.500 3.000
CTA C11 C10 C9 120.000 3.000
CTA O41 C10 C9 120.500 3.000
CTA C10 C9 O40 120.500 3.000
CTA C10 C9 N8 120.000 3.000
CTA O40 C9 N8 123.000 3.000
CTA C9 N8 H8 120.000 3.000
CTA C9 N8 C7 121.500 3.000
CTA H8 N8 C7 118.500 3.000
CTA N8 C7 H7 108.550 3.000
CTA N8 C7 C33 110.000 3.000
CTA N8 C7 C6 111.600 3.000
CTA H7 C7 C33 108.340 3.000
CTA H7 C7 C6 108.810 3.000
CTA C33 C7 C6 109.470 3.000
CTA C7 C33 H331 109.470 3.000
CTA C7 C33 H332 109.470 3.000
CTA C7 C33 C34 109.470 3.000
CTA H331 C33 H332 107.900 3.000
CTA H331 C33 C34 109.470 3.000
CTA H332 C33 C34 109.470 3.000
CTA C33 C34 C39 120.000 3.000
CTA C33 C34 C35 120.000 3.000
CTA C39 C34 C35 120.000 3.000
CTA C34 C39 H39 120.000 3.000
CTA C34 C39 C38 120.000 3.000
CTA H39 C39 C38 120.000 3.000
CTA C39 C38 H38 120.000 3.000
CTA C39 C38 C37 120.000 3.000
CTA H38 C38 C37 120.000 3.000
CTA C38 C37 H37 120.000 3.000
CTA C38 C37 C36 120.000 3.000
CTA H37 C37 C36 120.000 3.000
CTA C37 C36 H36 120.000 3.000
CTA C37 C36 C35 120.000 3.000
CTA H36 C36 C35 120.000 3.000
CTA C36 C35 H35 120.000 3.000
CTA C36 C35 C34 120.000 3.000
CTA H35 C35 C34 120.000 3.000
CTA C7 C6 O32 120.500 3.000
CTA C7 C6 N5 116.500 3.000
CTA O32 C6 N5 123.000 3.000
CTA C6 N5 H5 120.000 3.000
CTA C6 N5 C4 121.500 3.000
CTA H5 N5 C4 118.500 3.000
CTA N5 C4 H4 108.550 3.000
CTA N5 C4 C3 111.600 3.000
CTA N5 C4 C24 110.000 3.000
CTA H4 C4 C3 108.810 3.000
CTA H4 C4 C24 108.340 3.000
CTA C3 C4 C24 109.470 3.000
CTA C4 C3 H3 120.000 3.000
CTA C4 C3 C2 120.000 3.000
CTA H3 C3 C2 120.000 3.000
CTA C3 C2 H2 120.000 3.000
CTA C3 C2 C1 120.000 3.000
CTA H2 C2 C1 120.000 3.000
CTA C4 C24 H241 109.470 3.000
CTA C4 C24 H242 109.470 3.000
CTA C4 C24 C25 109.470 3.000
CTA H241 C24 H242 107.900 3.000
CTA H241 C24 C25 109.470 3.000
CTA H242 C24 C25 109.470 3.000
CTA C24 C25 C30 120.000 3.000
CTA C24 C25 C26 120.000 3.000
CTA C30 C25 C26 120.000 3.000
CTA C25 C30 H30 120.000 3.000
CTA C25 C30 C29 120.000 3.000
CTA H30 C30 C29 120.000 3.000
CTA C30 C29 H29 120.000 3.000
CTA C30 C29 C28 120.000 3.000
CTA H29 C29 C28 120.000 3.000
CTA C29 C28 O31 120.000 3.000
CTA C29 C28 C27 120.000 3.000
CTA O31 C28 C27 120.000 3.000
CTA C28 O31 H31 109.470 3.000
CTA C28 C27 H27 120.000 3.000
CTA C28 C27 C26 120.000 3.000
CTA H27 C27 C26 120.000 3.000
CTA C27 C26 H26 120.000 3.000
CTA C27 C26 C25 120.000 3.000
CTA H26 C26 C25 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
CTA var_1 O53 C52 N51 C20 -0.004 20.000 1
CTA var_2 C52 N51 C20 C19 -149.996 20.000 3
CTA var_3 N51 C20 C21 N22 -172.425 20.000 3
CTA var_4 C20 C21 N22 C1 -131.618 20.000 3
CTA CONST_1 C21 N22 C1 O23 0.000 0.000 0
CTA var_5 N22 C1 C2 C3 -179.028 20.000 1
CTA var_6 N51 C20 C19 N18 68.006 20.000 3
CTA CONST_2 C20 C19 N18 C14 180.000 0.000 0
CTA var_7 C19 N18 C17 C16 -120.000 20.000 1
CTA var_8 N18 C17 C16 C15 -60.000 20.000 3
CTA var_9 C17 C16 C15 C14 30.000 20.000 3
CTA var_10 C19 N18 C14 C13 -90.000 20.000 3
CTA var_11 N18 C14 C15 C16 0.000 20.000 3
CTA var_12 N18 C14 C13 N12 93.518 20.000 3
CTA CONST_3 C14 C13 N12 C11 180.000 0.000 0
CTA var_13 C13 N12 C11 C10 -145.965 20.000 3
CTA var_14 N12 C11 C42 C43 -58.601 20.000 3
CTA var_15 C11 C42 C43 C44 179.980 20.000 3
CTA var_16 C42 C43 C44 N45 -179.960 20.000 3
CTA var_17 C43 C44 N45 C46 -179.979 20.000 3
CTA CONST_4 C44 N45 C46 N47 180.000 0.000 0
CTA CONST_5 N45 C46 N48 H48 0.000 0.000 0
CTA CONST_6 N45 C46 N47 H471 180.000 0.000 0
CTA var_18 N12 C11 C10 C9 -75.281 20.000 3
CTA var_19 C11 C10 C9 N8 15.363 20.000 1
CTA CONST_7 C10 C9 N8 C7 180.000 0.000 0
CTA var_20 C9 N8 C7 C6 158.728 20.000 3
CTA var_21 N8 C7 C33 C34 62.155 20.000 3
CTA var_22 C7 C33 C34 C39 -90.251 20.000 2
CTA CONST_8 C33 C34 C35 C36 180.000 0.000 0
CTA CONST_9 C33 C34 C39 C38 180.000 0.000 0
CTA CONST_10 C34 C39 C38 C37 0.000 0.000 0
CTA CONST_11 C39 C38 C37 C36 0.000 0.000 0
CTA CONST_12 C38 C37 C36 C35 0.000 0.000 0
CTA CONST_13 C37 C36 C35 C34 0.000 0.000 0
CTA var_23 N8 C7 C6 N5 162.387 20.000 3
CTA CONST_14 C7 C6 N5 C4 180.000 0.000 0
CTA var_24 C6 N5 C4 C24 -83.452 20.000 3
CTA var_25 N5 C4 C3 C2 -92.576 20.000 1
CTA CONST_15 C4 C3 C2 C1 179.792 0.000 0
CTA var_26 N5 C4 C24 C25 -57.716 20.000 3
CTA var_27 C4 C24 C25 C30 -90.262 20.000 2
CTA CONST_16 C24 C25 C26 C27 180.000 0.000 0
CTA CONST_17 C24 C25 C30 C29 180.000 0.000 0
CTA CONST_18 C25 C30 C29 C28 0.000 0.000 0
CTA CONST_19 C30 C29 C28 C27 0.000 0.000 0
CTA var_28 C29 C28 O31 H31 -89.942 20.000 1
CTA CONST_20 C29 C28 C27 C26 0.000 0.000 0
CTA CONST_21 C28 C27 C26 C25 0.000 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
CTA chir_01 C4 C3 N5 C24 negativ
CTA chir_02 C7 C6 N8 C33 positiv
CTA chir_03 C11 C10 N12 C42 negativ
CTA chir_04 C14 C13 C15 N18 positiv
CTA chir_05 C20 C19 C21 N51 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
CTA plan-1 C1 0.020
CTA plan-1 C2 0.020
CTA plan-1 N22 0.020
CTA plan-1 O23 0.020
CTA plan-1 H2 0.020
CTA plan-1 H22 0.020
CTA plan-2 C2 0.020
CTA plan-2 C1 0.020
CTA plan-2 C3 0.020
CTA plan-2 H2 0.020
CTA plan-2 C4 0.020
CTA plan-2 H3 0.020
CTA plan-3 N5 0.020
CTA plan-3 C4 0.020
CTA plan-3 C6 0.020
CTA plan-3 H5 0.020
CTA plan-4 C6 0.020
CTA plan-4 N5 0.020
CTA plan-4 C7 0.020
CTA plan-4 O32 0.020
CTA plan-4 H5 0.020
CTA plan-5 N8 0.020
CTA plan-5 C7 0.020
CTA plan-5 C9 0.020
CTA plan-5 H8 0.020
CTA plan-6 C9 0.020
CTA plan-6 N8 0.020
CTA plan-6 C10 0.020
CTA plan-6 O40 0.020
CTA plan-6 H8 0.020
CTA plan-7 C10 0.020
CTA plan-7 C9 0.020
CTA plan-7 C11 0.020
CTA plan-7 O41 0.020
CTA plan-8 N12 0.020
CTA plan-8 C11 0.020
CTA plan-8 C13 0.020
CTA plan-8 H12 0.020
CTA plan-9 C13 0.020
CTA plan-9 N12 0.020
CTA plan-9 C14 0.020
CTA plan-9 O49 0.020
CTA plan-9 H12 0.020
CTA plan-10 N18 0.020
CTA plan-10 C14 0.020
CTA plan-10 C17 0.020
CTA plan-10 C19 0.020
CTA plan-11 C19 0.020
CTA plan-11 N18 0.020
CTA plan-11 C20 0.020
CTA plan-11 O50 0.020
CTA plan-12 N22 0.020
CTA plan-12 C1 0.020
CTA plan-12 C21 0.020
CTA plan-12 H22 0.020
CTA plan-13 C25 0.020
CTA plan-13 C24 0.020
CTA plan-13 C26 0.020
CTA plan-13 C30 0.020
CTA plan-13 C27 0.020
CTA plan-13 C28 0.020
CTA plan-13 C29 0.020
CTA plan-13 H26 0.020
CTA plan-13 H27 0.020
CTA plan-13 O31 0.020
CTA plan-13 H29 0.020
CTA plan-13 H30 0.020
CTA plan-14 C34 0.020
CTA plan-14 C33 0.020
CTA plan-14 C35 0.020
CTA plan-14 C39 0.020
CTA plan-14 C36 0.020
CTA plan-14 C37 0.020
CTA plan-14 C38 0.020
CTA plan-14 H35 0.020
CTA plan-14 H36 0.020
CTA plan-14 H37 0.020
CTA plan-14 H38 0.020
CTA plan-14 H39 0.020
CTA plan-15 N45 0.020
CTA plan-15 C44 0.020
CTA plan-15 C46 0.020
CTA plan-15 H45 0.020
CTA plan-16 C46 0.020
CTA plan-16 N45 0.020
CTA plan-16 N47 0.020
CTA plan-16 N48 0.020
CTA plan-16 H48 0.020
CTA plan-16 H45 0.020
CTA plan-16 H472 0.020
CTA plan-16 H471 0.020
CTA plan-17 N47 0.020
CTA plan-17 C46 0.020
CTA plan-17 H471 0.020
CTA plan-17 H472 0.020
CTA plan-18 N51 0.020
CTA plan-18 C20 0.020
CTA plan-18 C52 0.020
CTA plan-18 H51 0.020
CTA plan-18 H52 0.020
CTA plan-19 C52 0.020
CTA plan-19 N51 0.020
CTA plan-19 O53 0.020
CTA plan-19 H52 0.020
CTA plan-19 H51 0.020
# ------------------------------------------------------
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