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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
C78 C78 '"[1-[1-(6-CARBAMOYL-CYCLOHEX-2-ENYLC' non-polymer 86 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_C78
#
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
C78 O46 O O 0.000 0.000 0.000 0.000
C78 C44 C C 0.000 -0.139 0.970 -0.716
C78 N45 N NH2 0.000 0.722 1.190 -1.728
C78 H452 H H 0.000 0.609 1.999 -2.328
C78 H451 H H 0.000 1.488 0.549 -1.896
C78 C43 C CH1 0.000 -1.276 1.929 -0.472
C78 H431 H H 0.000 -0.873 2.930 -0.265
C78 C42 C CH2 0.000 -2.171 1.985 -1.713
C78 H421 H H 0.000 -2.571 0.990 -1.918
C78 H422 H H 0.000 -1.584 2.325 -2.569
C78 C41 C CH2 0.000 -3.325 2.959 -1.464
C78 H411 H H 0.000 -3.962 3.001 -2.350
C78 H412 H H 0.000 -2.923 3.953 -1.259
C78 C40 C CH2 0.000 -4.146 2.482 -0.265
C78 H401 H H 0.000 -4.547 1.487 -0.472
C78 H402 H H 0.000 -4.971 3.176 -0.089
C78 C39 C CH2 0.000 -3.251 2.425 0.974
C78 H392 H H 0.000 -3.838 2.086 1.831
C78 H391 H H 0.000 -2.851 3.420 1.180
C78 C38 C CH1 0.000 -2.098 1.451 0.727
C78 H381 H H 0.000 -1.456 1.410 1.618
C78 N37 N NH1 0.000 -2.635 0.117 0.451
C78 H371 H H 0.000 -2.897 -0.137 -0.490
C78 C35 C C 0.000 -2.781 -0.771 1.453
C78 O36 O O 0.000 -2.539 -0.442 2.595
C78 C29 C CT 0.000 -3.245 -2.173 1.156
C78 C34 C CH2 0.000 -3.888 -2.774 2.407
C78 H341 H H 0.000 -4.742 -2.162 2.706
C78 H342 H H 0.000 -3.156 -2.795 3.217
C78 C33 C CH2 0.000 -4.359 -4.198 2.106
C78 H331 H H 0.000 -5.093 -4.175 1.297
C78 H332 H H 0.000 -4.818 -4.626 3.000
C78 C32 C CH2 0.000 -3.161 -5.054 1.686
C78 H321 H H 0.000 -3.498 -6.070 1.472
C78 H322 H H 0.000 -2.430 -5.077 2.497
C78 C31 C CH2 0.000 -2.519 -4.453 0.436
C78 H311 H H 0.000 -3.251 -4.432 -0.374
C78 H312 H H 0.000 -1.665 -5.064 0.137
C78 C30 C CH2 0.000 -2.048 -3.029 0.738
C78 H302 H H 0.000 -1.587 -2.601 -0.155
C78 H301 H H 0.000 -1.316 -3.052 1.548
C78 N28 N NH1 0.000 -4.228 -2.143 0.070
C78 H281 H H 0.000 -4.036 -2.623 -0.797
C78 C21 C C 0.000 -5.387 -1.475 0.228
C78 O22 O O 0.000 -5.577 -0.820 1.230
C78 C13 C CH1 0.000 -6.448 -1.543 -0.840
C78 H131 H H 0.000 -6.460 -2.550 -1.281
C78 C14 C CH2 0.000 -6.143 -0.513 -1.928
C78 H141 H H 0.000 -5.167 -0.728 -2.368
C78 H142 H H 0.000 -6.130 0.487 -1.489
C78 C15 C CR6 0.000 -7.203 -0.582 -2.996
C78 C18 C CR16 0.000 -7.038 -1.426 -4.080
C78 H181 H H 0.000 -6.144 -2.033 -4.162
C78 C19 C CR16 0.000 -8.012 -1.495 -5.057
C78 H191 H H 0.000 -7.887 -2.162 -5.901
C78 C20 C CR6 0.000 -9.151 -0.708 -4.957
C78 O23 O O2 0.000 -10.106 -0.770 -5.920
C78 P24 P P 0.000 -9.724 0.334 -7.028
C78 O27 O OP -0.666 -9.697 1.704 -6.385
C78 O26 O OP -0.666 -8.361 0.020 -7.603
C78 O25 O OP -0.666 -10.756 0.318 -8.135
C78 C17 C CR16 0.000 -9.310 0.142 -3.873
C78 H171 H H 0.000 -10.197 0.758 -3.793
C78 C16 C CR16 0.000 -8.336 0.204 -2.895
C78 H161 H H 0.000 -8.460 0.867 -2.048
C78 N12 N NH1 0.000 -7.755 -1.255 -0.248
C78 H121 H H 0.000 -8.476 -1.962 -0.246
C78 C10 C C 0.000 -7.997 -0.045 0.294
C78 O11 O O 0.000 -7.165 0.835 0.209
C78 O9 O O2 0.000 -9.162 0.188 0.929
C78 C8 C CH2 0.000 -9.423 1.491 1.513
C78 HC81 H H 0.000 -9.391 2.252 0.731
C78 HC82 H H 0.000 -8.662 1.711 2.265
C78 C7 C CR6 0.000 -10.784 1.488 2.159
C78 C5 C CR16 0.000 -10.918 1.123 3.487
C78 HC51 H H 0.000 -10.045 0.840 4.061
C78 C4 C CR16 0.000 -12.166 1.120 4.083
C78 HC41 H H 0.000 -12.268 0.833 5.122
C78 C3 C CR16 0.000 -13.282 1.480 3.354
C78 HC31 H H 0.000 -14.259 1.477 3.822
C78 C6 C CR16 0.000 -11.895 1.856 1.427
C78 HC61 H H 0.000 -11.788 2.151 0.391
C78 C2 C CR6 0.000 -13.151 1.848 2.021
C78 N1 N NH2 0.000 -14.278 2.214 1.282
C78 HN12 H H 0.000 -15.202 2.217 1.708
C78 HN11 H H 0.000 -14.194 2.485 0.304
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
C78 O46 n/a C44 START
C78 C44 O46 C43 .
C78 N45 C44 H451 .
C78 H452 N45 . .
C78 H451 N45 . .
C78 C43 C44 C38 .
C78 H431 C43 . .
C78 C42 C43 C41 .
C78 H421 C42 . .
C78 H422 C42 . .
C78 C41 C42 C40 .
C78 H411 C41 . .
C78 H412 C41 . .
C78 C40 C41 C39 .
C78 H401 C40 . .
C78 H402 C40 . .
C78 C39 C40 H391 .
C78 H392 C39 . .
C78 H391 C39 . .
C78 C38 C43 N37 .
C78 H381 C38 . .
C78 N37 C38 C35 .
C78 H371 N37 . .
C78 C35 N37 C29 .
C78 O36 C35 . .
C78 C29 C35 N28 .
C78 C34 C29 C33 .
C78 H341 C34 . .
C78 H342 C34 . .
C78 C33 C34 C32 .
C78 H331 C33 . .
C78 H332 C33 . .
C78 C32 C33 C31 .
C78 H321 C32 . .
C78 H322 C32 . .
C78 C31 C32 C30 .
C78 H311 C31 . .
C78 H312 C31 . .
C78 C30 C31 H301 .
C78 H302 C30 . .
C78 H301 C30 . .
C78 N28 C29 C21 .
C78 H281 N28 . .
C78 C21 N28 C13 .
C78 O22 C21 . .
C78 C13 C21 N12 .
C78 H131 C13 . .
C78 C14 C13 C15 .
C78 H141 C14 . .
C78 H142 C14 . .
C78 C15 C14 C18 .
C78 C18 C15 C19 .
C78 H181 C18 . .
C78 C19 C18 C20 .
C78 H191 C19 . .
C78 C20 C19 C17 .
C78 O23 C20 P24 .
C78 P24 O23 O25 .
C78 O27 P24 . .
C78 O26 P24 . .
C78 O25 P24 . .
C78 C17 C20 C16 .
C78 H171 C17 . .
C78 C16 C17 H161 .
C78 H161 C16 . .
C78 N12 C13 C10 .
C78 H121 N12 . .
C78 C10 N12 O9 .
C78 O11 C10 . .
C78 O9 C10 C8 .
C78 C8 O9 C7 .
C78 HC81 C8 . .
C78 HC82 C8 . .
C78 C7 C8 C6 .
C78 C5 C7 C4 .
C78 HC51 C5 . .
C78 C4 C5 C3 .
C78 HC41 C4 . .
C78 C3 C4 HC31 .
C78 HC31 C3 . .
C78 C6 C7 C2 .
C78 HC61 C6 . .
C78 C2 C6 N1 .
C78 N1 C2 HN11 .
C78 HN12 N1 . .
C78 HN11 N1 . END
C78 C2 C3 . ADD
C78 C15 C16 . ADD
C78 C29 C30 . ADD
C78 C38 C39 . 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
C78 N1 C2 single 1.355 0.020
C78 HN11 N1 single 1.010 0.020
C78 HN12 N1 single 1.010 0.020
C78 C2 C3 double 1.390 0.020
C78 C2 C6 single 1.390 0.020
C78 C3 C4 single 1.390 0.020
C78 HC31 C3 single 1.083 0.020
C78 C4 C5 double 1.390 0.020
C78 HC41 C4 single 1.083 0.020
C78 C5 C7 single 1.390 0.020
C78 HC51 C5 single 1.083 0.020
C78 C6 C7 double 1.390 0.020
C78 C7 C8 single 1.511 0.020
C78 HC61 C6 single 1.083 0.020
C78 C8 O9 single 1.426 0.020
C78 HC81 C8 single 1.092 0.020
C78 HC82 C8 single 1.092 0.020
C78 O9 C10 single 1.454 0.020
C78 O11 C10 double 1.220 0.020
C78 C10 N12 single 1.330 0.020
C78 N12 C13 single 1.450 0.020
C78 H121 N12 single 1.010 0.020
C78 C14 C13 single 1.524 0.020
C78 C13 C21 single 1.500 0.020
C78 H131 C13 single 1.099 0.020
C78 C15 C14 single 1.511 0.020
C78 H141 C14 single 1.092 0.020
C78 H142 C14 single 1.092 0.020
C78 C15 C16 double 1.390 0.020
C78 C18 C15 single 1.390 0.020
C78 C16 C17 single 1.390 0.020
C78 H161 C16 single 1.083 0.020
C78 C17 C20 double 1.390 0.020
C78 H171 C17 single 1.083 0.020
C78 C19 C18 double 1.390 0.020
C78 H181 C18 single 1.083 0.020
C78 C20 C19 single 1.390 0.020
C78 H191 C19 single 1.083 0.020
C78 O23 C20 single 1.370 0.020
C78 O22 C21 double 1.220 0.020
C78 C21 N28 single 1.330 0.020
C78 P24 O23 single 1.610 0.020
C78 O25 P24 deloc 1.510 0.020
C78 O26 P24 deloc 1.510 0.020
C78 O27 P24 deloc 1.510 0.020
C78 N28 C29 single 1.450 0.020
C78 H281 N28 single 1.010 0.020
C78 C29 C30 single 1.524 0.020
C78 C34 C29 single 1.524 0.020
C78 C29 C35 single 1.507 0.020
C78 C30 C31 single 1.524 0.020
C78 H301 C30 single 1.092 0.020
C78 H302 C30 single 1.092 0.020
C78 C31 C32 single 1.524 0.020
C78 H311 C31 single 1.092 0.020
C78 H312 C31 single 1.092 0.020
C78 C32 C33 single 1.524 0.020
C78 H321 C32 single 1.092 0.020
C78 H322 C32 single 1.092 0.020
C78 C33 C34 single 1.524 0.020
C78 H331 C33 single 1.092 0.020
C78 H332 C33 single 1.092 0.020
C78 H341 C34 single 1.092 0.020
C78 H342 C34 single 1.092 0.020
C78 O36 C35 double 1.220 0.020
C78 C35 N37 single 1.330 0.020
C78 N37 C38 single 1.450 0.020
C78 H371 N37 single 1.010 0.020
C78 C38 C39 single 1.524 0.020
C78 C38 C43 single 1.524 0.020
C78 H381 C38 single 1.099 0.020
C78 C39 C40 single 1.524 0.020
C78 H391 C39 single 1.092 0.020
C78 H392 C39 single 1.092 0.020
C78 C40 C41 single 1.524 0.020
C78 H401 C40 single 1.092 0.020
C78 H402 C40 single 1.092 0.020
C78 C41 C42 single 1.524 0.020
C78 H411 C41 single 1.092 0.020
C78 H412 C41 single 1.092 0.020
C78 C42 C43 single 1.524 0.020
C78 H421 C42 single 1.092 0.020
C78 H422 C42 single 1.092 0.020
C78 C43 C44 single 1.500 0.020
C78 H431 C43 single 1.099 0.020
C78 N45 C44 single 1.332 0.020
C78 C44 O46 double 1.220 0.020
C78 H451 N45 single 1.010 0.020
C78 H452 N45 single 1.010 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
C78 O46 C44 N45 123.000 3.000
C78 O46 C44 C43 120.500 3.000
C78 N45 C44 C43 120.000 3.000
C78 C44 N45 H452 120.000 3.000
C78 C44 N45 H451 120.000 3.000
C78 H452 N45 H451 120.000 3.000
C78 C44 C43 H431 108.810 3.000
C78 C44 C43 C42 109.470 3.000
C78 C44 C43 C38 109.470 3.000
C78 H431 C43 C42 108.340 3.000
C78 H431 C43 C38 108.340 3.000
C78 C42 C43 C38 111.000 3.000
C78 C43 C42 H421 109.470 3.000
C78 C43 C42 H422 109.470 3.000
C78 C43 C42 C41 111.000 3.000
C78 H421 C42 H422 107.900 3.000
C78 H421 C42 C41 109.470 3.000
C78 H422 C42 C41 109.470 3.000
C78 C42 C41 H411 109.470 3.000
C78 C42 C41 H412 109.470 3.000
C78 C42 C41 C40 111.000 3.000
C78 H411 C41 H412 107.900 3.000
C78 H411 C41 C40 109.470 3.000
C78 H412 C41 C40 109.470 3.000
C78 C41 C40 H401 109.470 3.000
C78 C41 C40 H402 109.470 3.000
C78 C41 C40 C39 111.000 3.000
C78 H401 C40 H402 107.900 3.000
C78 H401 C40 C39 109.470 3.000
C78 H402 C40 C39 109.470 3.000
C78 C40 C39 H392 109.470 3.000
C78 C40 C39 H391 109.470 3.000
C78 C40 C39 C38 111.000 3.000
C78 H392 C39 H391 107.900 3.000
C78 H392 C39 C38 109.470 3.000
C78 H391 C39 C38 109.470 3.000
C78 C43 C38 H381 108.340 3.000
C78 C43 C38 N37 110.000 3.000
C78 C43 C38 C39 111.000 3.000
C78 H381 C38 N37 108.550 3.000
C78 H381 C38 C39 108.340 3.000
C78 N37 C38 C39 110.000 3.000
C78 C38 N37 H371 118.500 3.000
C78 C38 N37 C35 121.500 3.000
C78 H371 N37 C35 120.000 3.000
C78 N37 C35 O36 123.000 3.000
C78 N37 C35 C29 116.500 3.000
C78 O36 C35 C29 120.500 3.000
C78 C35 C29 C34 109.470 3.000
C78 C35 C29 N28 111.600 3.000
C78 C35 C29 C30 109.470 3.000
C78 C34 C29 N28 110.000 3.000
C78 C34 C29 C30 111.000 3.000
C78 N28 C29 C30 110.000 3.000
C78 C29 C34 H341 109.470 3.000
C78 C29 C34 H342 109.470 3.000
C78 C29 C34 C33 111.000 3.000
C78 H341 C34 H342 107.900 3.000
C78 H341 C34 C33 109.470 3.000
C78 H342 C34 C33 109.470 3.000
C78 C34 C33 H331 109.470 3.000
C78 C34 C33 H332 109.470 3.000
C78 C34 C33 C32 111.000 3.000
C78 H331 C33 H332 107.900 3.000
C78 H331 C33 C32 109.470 3.000
C78 H332 C33 C32 109.470 3.000
C78 C33 C32 H321 109.470 3.000
C78 C33 C32 H322 109.470 3.000
C78 C33 C32 C31 111.000 3.000
C78 H321 C32 H322 107.900 3.000
C78 H321 C32 C31 109.470 3.000
C78 H322 C32 C31 109.470 3.000
C78 C32 C31 H311 109.470 3.000
C78 C32 C31 H312 109.470 3.000
C78 C32 C31 C30 111.000 3.000
C78 H311 C31 H312 107.900 3.000
C78 H311 C31 C30 109.470 3.000
C78 H312 C31 C30 109.470 3.000
C78 C31 C30 H302 109.470 3.000
C78 C31 C30 H301 109.470 3.000
C78 C31 C30 C29 111.000 3.000
C78 H302 C30 H301 107.900 3.000
C78 H302 C30 C29 109.470 3.000
C78 H301 C30 C29 109.470 3.000
C78 C29 N28 H281 118.500 3.000
C78 C29 N28 C21 121.500 3.000
C78 H281 N28 C21 120.000 3.000
C78 N28 C21 O22 123.000 3.000
C78 N28 C21 C13 116.500 3.000
C78 O22 C21 C13 120.500 3.000
C78 C21 C13 H131 108.810 3.000
C78 C21 C13 C14 109.470 3.000
C78 C21 C13 N12 111.600 3.000
C78 H131 C13 C14 108.340 3.000
C78 H131 C13 N12 108.550 3.000
C78 C14 C13 N12 110.000 3.000
C78 C13 C14 H141 109.470 3.000
C78 C13 C14 H142 109.470 3.000
C78 C13 C14 C15 109.470 3.000
C78 H141 C14 H142 107.900 3.000
C78 H141 C14 C15 109.470 3.000
C78 H142 C14 C15 109.470 3.000
C78 C14 C15 C18 120.000 3.000
C78 C14 C15 C16 120.000 3.000
C78 C18 C15 C16 120.000 3.000
C78 C15 C18 H181 120.000 3.000
C78 C15 C18 C19 120.000 3.000
C78 H181 C18 C19 120.000 3.000
C78 C18 C19 H191 120.000 3.000
C78 C18 C19 C20 120.000 3.000
C78 H191 C19 C20 120.000 3.000
C78 C19 C20 O23 120.000 3.000
C78 C19 C20 C17 120.000 3.000
C78 O23 C20 C17 120.000 3.000
C78 C20 O23 P24 120.000 3.000
C78 O23 P24 O27 108.200 3.000
C78 O23 P24 O26 108.200 3.000
C78 O23 P24 O25 108.200 3.000
C78 O27 P24 O26 119.900 3.000
C78 O27 P24 O25 119.900 3.000
C78 O26 P24 O25 119.900 3.000
C78 C20 C17 H171 120.000 3.000
C78 C20 C17 C16 120.000 3.000
C78 H171 C17 C16 120.000 3.000
C78 C17 C16 H161 120.000 3.000
C78 C17 C16 C15 120.000 3.000
C78 H161 C16 C15 120.000 3.000
C78 C13 N12 H121 118.500 3.000
C78 C13 N12 C10 121.500 3.000
C78 H121 N12 C10 120.000 3.000
C78 N12 C10 O11 123.000 3.000
C78 N12 C10 O9 118.000 3.000
C78 O11 C10 O9 119.000 3.000
C78 C10 O9 C8 120.000 3.000
C78 O9 C8 HC81 109.470 3.000
C78 O9 C8 HC82 109.470 3.000
C78 O9 C8 C7 109.470 3.000
C78 HC81 C8 HC82 107.900 3.000
C78 HC81 C8 C7 109.470 3.000
C78 HC82 C8 C7 109.470 3.000
C78 C8 C7 C5 120.000 3.000
C78 C8 C7 C6 120.000 3.000
C78 C5 C7 C6 120.000 3.000
C78 C7 C5 HC51 120.000 3.000
C78 C7 C5 C4 120.000 3.000
C78 HC51 C5 C4 120.000 3.000
C78 C5 C4 HC41 120.000 3.000
C78 C5 C4 C3 120.000 3.000
C78 HC41 C4 C3 120.000 3.000
C78 C4 C3 HC31 120.000 3.000
C78 C4 C3 C2 120.000 3.000
C78 HC31 C3 C2 120.000 3.000
C78 C7 C6 HC61 120.000 3.000
C78 C7 C6 C2 120.000 3.000
C78 HC61 C6 C2 120.000 3.000
C78 C6 C2 N1 120.000 3.000
C78 C6 C2 C3 120.000 3.000
C78 N1 C2 C3 120.000 3.000
C78 C2 N1 HN12 120.000 3.000
C78 C2 N1 HN11 120.000 3.000
C78 HN12 N1 HN11 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
C78 CONST_1 O46 C44 N45 H451 0.000 0.000 0
C78 var_1 O46 C44 C43 C38 -0.043 20.000 3
C78 var_2 C44 C43 C42 C41 180.000 20.000 3
C78 var_3 C43 C42 C41 C40 -60.000 20.000 3
C78 var_4 C42 C41 C40 C39 60.000 20.000 3
C78 var_5 C41 C40 C39 C38 -60.000 20.000 3
C78 var_6 C44 C43 C38 N37 -60.000 20.000 3
C78 var_7 C43 C38 C39 C40 60.000 20.000 3
C78 var_8 C43 C38 N37 C35 146.401 20.000 3
C78 CONST_2 C38 N37 C35 C29 180.000 0.000 0
C78 var_9 N37 C35 C29 N28 -36.104 20.000 1
C78 var_10 C35 C29 C30 C31 180.000 20.000 1
C78 var_11 C35 C29 C34 C33 180.000 20.000 1
C78 var_12 C29 C34 C33 C32 60.000 20.000 3
C78 var_13 C34 C33 C32 C31 -60.000 20.000 3
C78 var_14 C33 C32 C31 C30 60.000 20.000 3
C78 var_15 C32 C31 C30 C29 -60.000 20.000 3
C78 var_16 C35 C29 N28 C21 -61.713 20.000 1
C78 CONST_3 C29 N28 C21 C13 180.000 0.000 0
C78 var_17 N28 C21 C13 N12 156.195 20.000 3
C78 var_18 C21 C13 C14 C15 179.955 20.000 3
C78 var_19 C13 C14 C15 C18 -90.273 20.000 2
C78 CONST_4 C14 C15 C16 C17 180.000 0.000 0
C78 CONST_5 C14 C15 C18 C19 180.000 0.000 0
C78 CONST_6 C15 C18 C19 C20 0.000 0.000 0
C78 CONST_7 C18 C19 C20 C17 0.000 0.000 0
C78 var_20 C19 C20 O23 P24 -89.969 20.000 1
C78 var_21 C20 O23 P24 O25 -179.932 20.000 1
C78 CONST_8 C19 C20 C17 C16 0.000 0.000 0
C78 CONST_9 C20 C17 C16 C15 0.000 0.000 0
C78 var_22 C21 C13 N12 C10 63.365 20.000 3
C78 CONST_10 C13 N12 C10 O9 180.000 0.000 0
C78 var_23 N12 C10 O9 C8 -179.993 20.000 1
C78 var_24 C10 O9 C8 C7 -179.990 20.000 1
C78 var_25 O9 C8 C7 C6 -90.282 20.000 2
C78 CONST_11 C8 C7 C5 C4 180.000 0.000 0
C78 CONST_12 C7 C5 C4 C3 0.000 0.000 0
C78 CONST_13 C5 C4 C3 C2 0.000 0.000 0
C78 CONST_14 C8 C7 C6 C2 180.000 0.000 0
C78 CONST_15 C7 C6 C2 N1 180.000 0.000 0
C78 CONST_16 C6 C2 C3 C4 0.000 0.000 0
C78 CONST_17 C6 C2 N1 HN11 0.344 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
C78 chir_01 C13 N12 C14 C21 negativ
C78 chir_02 C29 N28 C30 C34 positiv
C78 chir_03 C38 N37 C39 C43 positiv
C78 chir_04 C43 C38 C42 C44 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
C78 plan-1 N1 0.020
C78 plan-1 C2 0.020
C78 plan-1 HN11 0.020
C78 plan-1 HN12 0.020
C78 plan-2 C2 0.020
C78 plan-2 N1 0.020
C78 plan-2 C3 0.020
C78 plan-2 C6 0.020
C78 plan-2 C4 0.020
C78 plan-2 C5 0.020
C78 plan-2 C7 0.020
C78 plan-2 HC31 0.020
C78 plan-2 HC41 0.020
C78 plan-2 HC51 0.020
C78 plan-2 C8 0.020
C78 plan-2 HC61 0.020
C78 plan-2 HN12 0.020
C78 plan-2 HN11 0.020
C78 plan-3 C10 0.020
C78 plan-3 O9 0.020
C78 plan-3 O11 0.020
C78 plan-3 N12 0.020
C78 plan-3 H121 0.020
C78 plan-4 N12 0.020
C78 plan-4 C10 0.020
C78 plan-4 C13 0.020
C78 plan-4 H121 0.020
C78 plan-5 C15 0.020
C78 plan-5 C14 0.020
C78 plan-5 C16 0.020
C78 plan-5 C18 0.020
C78 plan-5 C17 0.020
C78 plan-5 C19 0.020
C78 plan-5 C20 0.020
C78 plan-5 H161 0.020
C78 plan-5 H171 0.020
C78 plan-5 H181 0.020
C78 plan-5 H191 0.020
C78 plan-5 O23 0.020
C78 plan-6 C21 0.020
C78 plan-6 C13 0.020
C78 plan-6 O22 0.020
C78 plan-6 N28 0.020
C78 plan-6 H281 0.020
C78 plan-7 N28 0.020
C78 plan-7 C21 0.020
C78 plan-7 C29 0.020
C78 plan-7 H281 0.020
C78 plan-8 C35 0.020
C78 plan-8 C29 0.020
C78 plan-8 O36 0.020
C78 plan-8 N37 0.020
C78 plan-8 H371 0.020
C78 plan-9 N37 0.020
C78 plan-9 C35 0.020
C78 plan-9 C38 0.020
C78 plan-9 H371 0.020
C78 plan-10 C44 0.020
C78 plan-10 C43 0.020
C78 plan-10 N45 0.020
C78 plan-10 O46 0.020
C78 plan-10 H452 0.020
C78 plan-10 H451 0.020
C78 plan-11 N45 0.020
C78 plan-11 C44 0.020
C78 plan-11 H451 0.020
C78 plan-11 H452 0.020
# ------------------------------------------------------
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