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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
PI4 PI4 '"1-[2-(8-CARBAMOYLMETHYL-6,9-DIOXO-2' non-polymer 82 39 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PI4
#
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
PI4 O34 O O 0.000 0.000 0.000 0.000
PI4 C33 C C 0.000 0.402 -1.138 -0.114
PI4 N39 N NH1 0.000 1.014 -1.744 0.923
PI4 H39 H H 0.000 1.265 -2.720 0.861
PI4 C35 C CT 0.000 1.313 -0.987 2.141
PI4 C38 C CH3 0.000 2.175 0.228 1.787
PI4 H383 H H 0.000 1.651 0.848 1.107
PI4 H382 H H 0.000 2.392 0.776 2.668
PI4 H381 H H 0.000 3.080 -0.097 1.343
PI4 C37 C CH3 0.000 0.007 -0.515 2.782
PI4 H373 H H 0.000 0.218 -0.024 3.697
PI4 H372 H H 0.000 -0.488 0.156 2.128
PI4 H371 H H 0.000 -0.618 -1.351 2.968
PI4 C36 C CH3 0.000 2.071 -1.881 3.124
PI4 H363 H H 0.000 1.476 -2.722 3.369
PI4 H362 H H 0.000 2.976 -2.207 2.680
PI4 H361 H H 0.000 2.288 -1.334 4.005
PI4 C28 C CH1 0.000 0.217 -1.876 -1.415
PI4 H28 H H 0.000 -0.144 -2.893 -1.209
PI4 C29 C CH2 0.000 1.556 -1.951 -2.151
PI4 H291 H H 0.000 2.291 -2.457 -1.523
PI4 H292 H H 0.000 1.906 -0.941 -2.378
PI4 C30 C CH2 0.000 1.370 -2.733 -3.455
PI4 H301 H H 0.000 1.095 -3.765 -3.229
PI4 H302 H H 0.000 2.300 -2.723 -4.027
PI4 C31 C CH2 0.000 0.257 -2.074 -4.276
PI4 H311 H H 0.000 0.061 -2.668 -5.171
PI4 H312 H H 0.000 0.565 -1.068 -4.569
PI4 C32 C CH2 0.000 -1.014 -1.992 -3.428
PI4 H321 H H 0.000 -1.306 -2.998 -3.118
PI4 H322 H H 0.000 -1.816 -1.548 -4.020
PI4 N27 N NT 0.000 -0.765 -1.167 -2.241
PI4 C26 C CH2 0.000 -2.018 -1.139 -1.475
PI4 H261 H H 0.000 -1.805 -0.869 -0.439
PI4 H262 H H 0.000 -2.484 -2.126 -1.505
PI4 C24 C CH1 0.000 -2.967 -0.107 -2.088
PI4 H24 H H 0.000 -2.501 0.888 -2.050
PI4 O25 O OH1 0.000 -3.237 -0.455 -3.447
PI4 H25 H H 0.000 -3.647 -1.329 -3.480
PI4 C14 C CH1 0.000 -4.276 -0.086 -1.297
PI4 H14 H H 0.000 -4.797 -1.045 -1.425
PI4 N13 N NH1 0.000 -3.986 0.128 0.123
PI4 H13 H H 0.000 -3.777 1.057 0.458
PI4 C7 C C 0.000 -3.998 -0.908 0.985
PI4 O8 O O 0.000 -4.248 -2.025 0.585
PI4 C6 C CH1 0.000 -3.699 -0.679 2.444
PI4 H6 H H 0.000 -3.062 0.209 2.555
PI4 C9 C CH2 0.000 -2.982 -1.900 3.021
PI4 H91 H H 0.000 -2.086 -2.107 2.432
PI4 H92 H H 0.000 -3.648 -2.765 2.984
PI4 C10 C C 0.000 -2.593 -1.625 4.451
PI4 N12 N NH2 0.000 -1.944 -2.566 5.166
PI4 H122 H H 0.000 -1.715 -3.459 4.747
PI4 H121 H H 0.000 -1.681 -2.385 6.128
PI4 O11 O O 0.000 -2.864 -0.558 4.958
PI4 N5 N NH1 0.000 -4.974 -0.468 3.163
PI4 HN5 H H 0.000 -5.760 -1.093 3.055
PI4 C2 C C 0.000 -5.024 0.622 3.981
PI4 C4 C CH2 0.000 -6.294 0.903 4.745
PI4 H42 H H 0.000 -6.091 0.855 5.817
PI4 H41 H H 0.000 -7.047 0.156 4.485
PI4 O3 O O 0.000 -4.064 1.352 4.093
PI4 C15 C CH2 0.000 -5.164 1.051 -1.808
PI4 H151 H H 0.000 -5.854 0.667 -2.562
PI4 H152 H H 0.000 -4.542 1.832 -2.250
PI4 C16 C CR6 0.000 -5.948 1.623 -0.654
PI4 C19 C CR16 0.000 -5.628 2.871 -0.152
PI4 H19 H H 0.000 -4.819 3.441 -0.592
PI4 C20 C CR16 0.000 -6.342 3.392 0.911
PI4 H20 H H 0.000 -6.092 4.370 1.304
PI4 C21 C CR6 0.000 -7.379 2.662 1.473
PI4 C18 C CR16 0.000 -7.699 1.413 0.965
PI4 H18 H H 0.000 -8.511 0.843 1.400
PI4 C17 C CR16 0.000 -6.983 0.896 -0.097
PI4 H17 H H 0.000 -7.233 -0.080 -0.495
PI4 O22 O O2 0.000 -8.077 3.170 2.522
PI4 C23 C CH2 0.000 -8.079 2.169 3.542
PI4 H231 H H 0.000 -8.113 1.180 3.080
PI4 H232 H H 0.000 -8.954 2.303 4.180
PI4 C1 C CH2 0.000 -6.808 2.296 4.383
PI4 H12 H H 0.000 -7.031 2.851 5.297
PI4 H11 H H 0.000 -6.045 2.830 3.812
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
PI4 O34 n/a C33 START
PI4 C33 O34 C28 .
PI4 N39 C33 C35 .
PI4 H39 N39 . .
PI4 C35 N39 C36 .
PI4 C38 C35 H381 .
PI4 H383 C38 . .
PI4 H382 C38 . .
PI4 H381 C38 . .
PI4 C37 C35 H371 .
PI4 H373 C37 . .
PI4 H372 C37 . .
PI4 H371 C37 . .
PI4 C36 C35 H361 .
PI4 H363 C36 . .
PI4 H362 C36 . .
PI4 H361 C36 . .
PI4 C28 C33 C29 .
PI4 H28 C28 . .
PI4 C29 C28 C30 .
PI4 H291 C29 . .
PI4 H292 C29 . .
PI4 C30 C29 C31 .
PI4 H301 C30 . .
PI4 H302 C30 . .
PI4 C31 C30 C32 .
PI4 H311 C31 . .
PI4 H312 C31 . .
PI4 C32 C31 N27 .
PI4 H321 C32 . .
PI4 H322 C32 . .
PI4 N27 C32 C26 .
PI4 C26 N27 C24 .
PI4 H261 C26 . .
PI4 H262 C26 . .
PI4 C24 C26 C14 .
PI4 H24 C24 . .
PI4 O25 C24 H25 .
PI4 H25 O25 . .
PI4 C14 C24 C15 .
PI4 H14 C14 . .
PI4 N13 C14 C7 .
PI4 H13 N13 . .
PI4 C7 N13 C6 .
PI4 O8 C7 . .
PI4 C6 C7 N5 .
PI4 H6 C6 . .
PI4 C9 C6 C10 .
PI4 H91 C9 . .
PI4 H92 C9 . .
PI4 C10 C9 O11 .
PI4 N12 C10 H121 .
PI4 H122 N12 . .
PI4 H121 N12 . .
PI4 O11 C10 . .
PI4 N5 C6 C2 .
PI4 HN5 N5 . .
PI4 C2 N5 O3 .
PI4 C4 C2 H41 .
PI4 H42 C4 . .
PI4 H41 C4 . .
PI4 O3 C2 . .
PI4 C15 C14 C16 .
PI4 H151 C15 . .
PI4 H152 C15 . .
PI4 C16 C15 C19 .
PI4 C19 C16 C20 .
PI4 H19 C19 . .
PI4 C20 C19 C21 .
PI4 H20 C20 . .
PI4 C21 C20 O22 .
PI4 C18 C21 C17 .
PI4 H18 C18 . .
PI4 C17 C18 H17 .
PI4 H17 C17 . .
PI4 O22 C21 C23 .
PI4 C23 O22 C1 .
PI4 H231 C23 . .
PI4 H232 C23 . .
PI4 C1 C23 H11 .
PI4 H12 C1 . .
PI4 H11 C1 . END
PI4 C1 C4 . ADD
PI4 C16 C17 . ADD
PI4 N27 C28 . 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
PI4 C1 C4 single 1.524 0.020
PI4 C1 C23 single 1.524 0.020
PI4 H11 C1 single 1.092 0.020
PI4 H12 C1 single 1.092 0.020
PI4 O3 C2 double 1.220 0.020
PI4 C4 C2 single 1.510 0.020
PI4 C2 N5 single 1.330 0.020
PI4 H41 C4 single 1.092 0.020
PI4 H42 C4 single 1.092 0.020
PI4 N5 C6 single 1.450 0.020
PI4 HN5 N5 single 1.010 0.020
PI4 C6 C7 single 1.500 0.020
PI4 C9 C6 single 1.524 0.020
PI4 H6 C6 single 1.099 0.020
PI4 O8 C7 double 1.220 0.020
PI4 C7 N13 single 1.330 0.020
PI4 C10 C9 single 1.510 0.020
PI4 H91 C9 single 1.092 0.020
PI4 H92 C9 single 1.092 0.020
PI4 O11 C10 double 1.220 0.020
PI4 N12 C10 single 1.332 0.020
PI4 H121 N12 single 1.010 0.020
PI4 H122 N12 single 1.010 0.020
PI4 N13 C14 single 1.450 0.020
PI4 H13 N13 single 1.010 0.020
PI4 C15 C14 single 1.524 0.020
PI4 C14 C24 single 1.524 0.020
PI4 H14 C14 single 1.099 0.020
PI4 C16 C15 single 1.511 0.020
PI4 H151 C15 single 1.092 0.020
PI4 H152 C15 single 1.092 0.020
PI4 C16 C17 single 1.390 0.020
PI4 C19 C16 double 1.390 0.020
PI4 C17 C18 double 1.390 0.020
PI4 H17 C17 single 1.083 0.020
PI4 C18 C21 single 1.390 0.020
PI4 H18 C18 single 1.083 0.020
PI4 C20 C19 single 1.390 0.020
PI4 H19 C19 single 1.083 0.020
PI4 C21 C20 double 1.390 0.020
PI4 H20 C20 single 1.083 0.020
PI4 O22 C21 single 1.370 0.020
PI4 C23 O22 single 1.426 0.020
PI4 H231 C23 single 1.092 0.020
PI4 H232 C23 single 1.092 0.020
PI4 O25 C24 single 1.432 0.020
PI4 C24 C26 single 1.524 0.020
PI4 H24 C24 single 1.099 0.020
PI4 H25 O25 single 0.967 0.020
PI4 C26 N27 single 1.469 0.020
PI4 H261 C26 single 1.092 0.020
PI4 H262 C26 single 1.092 0.020
PI4 N27 C28 single 1.469 0.020
PI4 N27 C32 single 1.469 0.020
PI4 C29 C28 single 1.524 0.020
PI4 C28 C33 single 1.500 0.020
PI4 H28 C28 single 1.099 0.020
PI4 C30 C29 single 1.524 0.020
PI4 H291 C29 single 1.092 0.020
PI4 H292 C29 single 1.092 0.020
PI4 C31 C30 single 1.524 0.020
PI4 H301 C30 single 1.092 0.020
PI4 H302 C30 single 1.092 0.020
PI4 C32 C31 single 1.524 0.020
PI4 H311 C31 single 1.092 0.020
PI4 H312 C31 single 1.092 0.020
PI4 H321 C32 single 1.092 0.020
PI4 H322 C32 single 1.092 0.020
PI4 C33 O34 double 1.220 0.020
PI4 N39 C33 single 1.330 0.020
PI4 C36 C35 single 1.524 0.020
PI4 C37 C35 single 1.524 0.020
PI4 C38 C35 single 1.524 0.020
PI4 C35 N39 single 1.450 0.020
PI4 H361 C36 single 1.059 0.020
PI4 H362 C36 single 1.059 0.020
PI4 H363 C36 single 1.059 0.020
PI4 H371 C37 single 1.059 0.020
PI4 H372 C37 single 1.059 0.020
PI4 H373 C37 single 1.059 0.020
PI4 H381 C38 single 1.059 0.020
PI4 H382 C38 single 1.059 0.020
PI4 H383 C38 single 1.059 0.020
PI4 H39 N39 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
PI4 O34 C33 N39 123.000 3.000
PI4 O34 C33 C28 120.500 3.000
PI4 N39 C33 C28 116.500 3.000
PI4 C33 N39 H39 120.000 3.000
PI4 C33 N39 C35 121.500 3.000
PI4 H39 N39 C35 118.500 3.000
PI4 N39 C35 C38 110.000 3.000
PI4 N39 C35 C37 110.000 3.000
PI4 N39 C35 C36 110.000 3.000
PI4 C38 C35 C37 111.000 3.000
PI4 C38 C35 C36 111.000 3.000
PI4 C37 C35 C36 111.000 3.000
PI4 C35 C38 H383 109.470 3.000
PI4 C35 C38 H382 109.470 3.000
PI4 C35 C38 H381 109.470 3.000
PI4 H383 C38 H382 109.470 3.000
PI4 H383 C38 H381 109.470 3.000
PI4 H382 C38 H381 109.470 3.000
PI4 C35 C37 H373 109.470 3.000
PI4 C35 C37 H372 109.470 3.000
PI4 C35 C37 H371 109.470 3.000
PI4 H373 C37 H372 109.470 3.000
PI4 H373 C37 H371 109.470 3.000
PI4 H372 C37 H371 109.470 3.000
PI4 C35 C36 H363 109.470 3.000
PI4 C35 C36 H362 109.470 3.000
PI4 C35 C36 H361 109.470 3.000
PI4 H363 C36 H362 109.470 3.000
PI4 H363 C36 H361 109.470 3.000
PI4 H362 C36 H361 109.470 3.000
PI4 C33 C28 H28 108.810 3.000
PI4 C33 C28 C29 109.470 3.000
PI4 C33 C28 N27 109.500 3.000
PI4 H28 C28 C29 108.340 3.000
PI4 H28 C28 N27 109.500 3.000
PI4 C29 C28 N27 109.500 3.000
PI4 C28 C29 H291 109.470 3.000
PI4 C28 C29 H292 109.470 3.000
PI4 C28 C29 C30 111.000 3.000
PI4 H291 C29 H292 107.900 3.000
PI4 H291 C29 C30 109.470 3.000
PI4 H292 C29 C30 109.470 3.000
PI4 C29 C30 H301 109.470 3.000
PI4 C29 C30 H302 109.470 3.000
PI4 C29 C30 C31 111.000 3.000
PI4 H301 C30 H302 107.900 3.000
PI4 H301 C30 C31 109.470 3.000
PI4 H302 C30 C31 109.470 3.000
PI4 C30 C31 H311 109.470 3.000
PI4 C30 C31 H312 109.470 3.000
PI4 C30 C31 C32 111.000 3.000
PI4 H311 C31 H312 107.900 3.000
PI4 H311 C31 C32 109.470 3.000
PI4 H312 C31 C32 109.470 3.000
PI4 C31 C32 H321 109.470 3.000
PI4 C31 C32 H322 109.470 3.000
PI4 C31 C32 N27 109.470 3.000
PI4 H321 C32 H322 107.900 3.000
PI4 H321 C32 N27 109.470 3.000
PI4 H322 C32 N27 109.470 3.000
PI4 C32 N27 C26 109.470 3.000
PI4 C32 N27 C28 109.470 3.000
PI4 C26 N27 C28 109.470 3.000
PI4 N27 C26 H261 109.470 3.000
PI4 N27 C26 H262 109.470 3.000
PI4 N27 C26 C24 109.500 3.000
PI4 H261 C26 H262 107.900 3.000
PI4 H261 C26 C24 109.470 3.000
PI4 H262 C26 C24 109.470 3.000
PI4 C26 C24 H24 108.340 3.000
PI4 C26 C24 O25 109.470 3.000
PI4 C26 C24 C14 111.000 3.000
PI4 H24 C24 O25 109.470 3.000
PI4 H24 C24 C14 108.340 3.000
PI4 O25 C24 C14 109.470 3.000
PI4 C24 O25 H25 109.470 3.000
PI4 C24 C14 H14 108.340 3.000
PI4 C24 C14 N13 110.000 3.000
PI4 C24 C14 C15 111.000 3.000
PI4 H14 C14 N13 108.550 3.000
PI4 H14 C14 C15 108.340 3.000
PI4 N13 C14 C15 110.000 3.000
PI4 C14 N13 H13 118.500 3.000
PI4 C14 N13 C7 121.500 3.000
PI4 H13 N13 C7 120.000 3.000
PI4 N13 C7 O8 123.000 3.000
PI4 N13 C7 C6 116.500 3.000
PI4 O8 C7 C6 120.500 3.000
PI4 C7 C6 H6 108.810 3.000
PI4 C7 C6 C9 109.470 3.000
PI4 C7 C6 N5 111.600 3.000
PI4 H6 C6 C9 108.340 3.000
PI4 H6 C6 N5 108.550 3.000
PI4 C9 C6 N5 110.000 3.000
PI4 C6 C9 H91 109.470 3.000
PI4 C6 C9 H92 109.470 3.000
PI4 C6 C9 C10 109.470 3.000
PI4 H91 C9 H92 107.900 3.000
PI4 H91 C9 C10 109.470 3.000
PI4 H92 C9 C10 109.470 3.000
PI4 C9 C10 N12 116.500 3.000
PI4 C9 C10 O11 120.500 3.000
PI4 N12 C10 O11 123.000 3.000
PI4 C10 N12 H122 120.000 3.000
PI4 C10 N12 H121 120.000 3.000
PI4 H122 N12 H121 120.000 3.000
PI4 C6 N5 HN5 118.500 3.000
PI4 C6 N5 C2 121.500 3.000
PI4 HN5 N5 C2 120.000 3.000
PI4 N5 C2 C4 116.500 3.000
PI4 N5 C2 O3 123.000 3.000
PI4 C4 C2 O3 120.500 3.000
PI4 C2 C4 H42 109.470 3.000
PI4 C2 C4 H41 109.470 3.000
PI4 C2 C4 C1 109.470 3.000
PI4 H42 C4 H41 107.900 3.000
PI4 H42 C4 C1 109.470 3.000
PI4 H41 C4 C1 109.470 3.000
PI4 C14 C15 H151 109.470 3.000
PI4 C14 C15 H152 109.470 3.000
PI4 C14 C15 C16 109.470 3.000
PI4 H151 C15 H152 107.900 3.000
PI4 H151 C15 C16 109.470 3.000
PI4 H152 C15 C16 109.470 3.000
PI4 C15 C16 C19 120.000 3.000
PI4 C15 C16 C17 120.000 3.000
PI4 C19 C16 C17 120.000 3.000
PI4 C16 C19 H19 120.000 3.000
PI4 C16 C19 C20 120.000 3.000
PI4 H19 C19 C20 120.000 3.000
PI4 C19 C20 H20 120.000 3.000
PI4 C19 C20 C21 120.000 3.000
PI4 H20 C20 C21 120.000 3.000
PI4 C20 C21 C18 120.000 3.000
PI4 C20 C21 O22 120.000 3.000
PI4 C18 C21 O22 120.000 3.000
PI4 C21 C18 H18 120.000 3.000
PI4 C21 C18 C17 120.000 3.000
PI4 H18 C18 C17 120.000 3.000
PI4 C18 C17 H17 120.000 3.000
PI4 C18 C17 C16 120.000 3.000
PI4 H17 C17 C16 120.000 3.000
PI4 C21 O22 C23 120.000 3.000
PI4 O22 C23 H231 109.470 3.000
PI4 O22 C23 H232 109.470 3.000
PI4 O22 C23 C1 109.470 3.000
PI4 H231 C23 H232 107.900 3.000
PI4 H231 C23 C1 109.470 3.000
PI4 H232 C23 C1 109.470 3.000
PI4 C23 C1 H12 109.470 3.000
PI4 C23 C1 H11 109.470 3.000
PI4 C23 C1 C4 111.000 3.000
PI4 H12 C1 H11 107.900 3.000
PI4 H12 C1 C4 109.470 3.000
PI4 H11 C1 C4 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
PI4 CONST_1 O34 C33 N39 C35 0.000 0.000 0
PI4 var_1 C33 N39 C35 C36 -176.927 20.000 1
PI4 var_2 N39 C35 C38 H381 -59.991 20.000 1
PI4 var_3 N39 C35 C37 H371 56.206 20.000 1
PI4 var_4 N39 C35 C36 H361 -179.994 20.000 1
PI4 var_5 O34 C33 C28 C29 105.243 20.000 3
PI4 var_6 C33 C28 C29 C30 180.000 20.000 3
PI4 var_7 C28 C29 C30 C31 60.000 20.000 3
PI4 var_8 C29 C30 C31 C32 -60.000 20.000 3
PI4 var_9 C30 C31 C32 N27 60.000 20.000 3
PI4 var_10 C31 C32 N27 C26 180.000 20.000 1
PI4 var_11 C32 N27 C28 C33 180.000 20.000 1
PI4 var_12 C32 N27 C26 C24 -80.759 20.000 1
PI4 var_13 N27 C26 C24 C14 179.540 20.000 3
PI4 var_14 C26 C24 O25 H25 60.028 20.000 1
PI4 var_15 C26 C24 C14 C15 173.717 20.000 3
PI4 var_16 C24 C14 N13 C7 -101.264 20.000 3
PI4 CONST_2 C14 N13 C7 C6 180.000 0.000 0
PI4 var_17 N13 C7 C6 N5 93.324 20.000 3
PI4 var_18 C7 C6 C9 C10 175.741 20.000 3
PI4 var_19 C6 C9 C10 O11 0.033 20.000 3
PI4 CONST_3 C9 C10 N12 H121 180.000 0.000 0
PI4 var_20 C7 C6 N5 C2 -130.633 20.000 3
PI4 CONST_4 C6 N5 C2 O3 0.000 0.000 0
PI4 var_21 N5 C2 C4 C1 -122.045 20.000 3
PI4 var_22 C24 C14 C15 C16 -145.752 20.000 3
PI4 var_23 C14 C15 C16 C19 107.927 20.000 2
PI4 CONST_5 C15 C16 C17 C18 180.000 0.000 0
PI4 CONST_6 C15 C16 C19 C20 180.000 0.000 0
PI4 CONST_7 C16 C19 C20 C21 0.000 0.000 0
PI4 CONST_8 C19 C20 C21 O22 180.000 0.000 0
PI4 CONST_9 C20 C21 C18 C17 0.000 0.000 0
PI4 CONST_10 C21 C18 C17 C16 0.000 0.000 0
PI4 var_24 C20 C21 O22 C23 -128.344 20.000 1
PI4 var_25 C21 O22 C23 C1 85.679 20.000 1
PI4 var_26 O22 C23 C1 C4 -141.511 20.000 3
PI4 var_27 C23 C1 C4 C2 109.311 20.000 3
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
PI4 chir_01 C6 N5 C7 C9 positiv
PI4 chir_02 C14 N13 C15 C24 negativ
PI4 chir_03 C24 C14 O25 C26 positiv
PI4 chir_04 N27 C26 C28 C32 negativ
PI4 chir_05 C28 N27 C29 C33 negativ
PI4 chir_06 C35 C36 C37 C38 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
PI4 plan-1 C2 0.020
PI4 plan-1 O3 0.020
PI4 plan-1 C4 0.020
PI4 plan-1 N5 0.020
PI4 plan-1 HN5 0.020
PI4 plan-2 N5 0.020
PI4 plan-2 C2 0.020
PI4 plan-2 C6 0.020
PI4 plan-2 HN5 0.020
PI4 plan-3 C7 0.020
PI4 plan-3 C6 0.020
PI4 plan-3 O8 0.020
PI4 plan-3 N13 0.020
PI4 plan-3 H13 0.020
PI4 plan-4 C10 0.020
PI4 plan-4 C9 0.020
PI4 plan-4 O11 0.020
PI4 plan-4 N12 0.020
PI4 plan-4 H122 0.020
PI4 plan-4 H121 0.020
PI4 plan-5 N12 0.020
PI4 plan-5 C10 0.020
PI4 plan-5 H121 0.020
PI4 plan-5 H122 0.020
PI4 plan-6 N13 0.020
PI4 plan-6 C7 0.020
PI4 plan-6 C14 0.020
PI4 plan-6 H13 0.020
PI4 plan-7 C16 0.020
PI4 plan-7 C15 0.020
PI4 plan-7 C17 0.020
PI4 plan-7 C19 0.020
PI4 plan-7 C18 0.020
PI4 plan-7 C20 0.020
PI4 plan-7 C21 0.020
PI4 plan-7 H17 0.020
PI4 plan-7 H18 0.020
PI4 plan-7 H19 0.020
PI4 plan-7 H20 0.020
PI4 plan-7 O22 0.020
PI4 plan-8 C33 0.020
PI4 plan-8 C28 0.020
PI4 plan-8 O34 0.020
PI4 plan-8 N39 0.020
PI4 plan-8 H39 0.020
PI4 plan-9 N39 0.020
PI4 plan-9 C33 0.020
PI4 plan-9 C35 0.020
PI4 plan-9 H39 0.020
# ------------------------------------------------------
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