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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
KNI KNI '(4R)-N-tert-butyl-3-[(2S,3S)-2-hydro' non-polymer 87 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_KNI
#
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
KNI O5 O O 0.000 0.000 0.000 0.000
KNI C21 C C 0.000 0.464 -0.789 -0.795
KNI N5 N NH1 0.000 1.777 -1.092 -0.754
KNI HN5 H H 0.000 2.164 -1.749 -1.417
KNI C22 C CT 0.000 2.642 -0.470 0.251
KNI C25 C CH3 0.000 4.074 -0.983 0.081
KNI H253 H H 0.000 4.426 -0.736 -0.888
KNI H252 H H 0.000 4.700 -0.533 0.808
KNI H251 H H 0.000 4.090 -2.035 0.204
KNI C24 C CH3 0.000 2.619 1.049 0.072
KNI H243 H H 0.000 2.970 1.297 -0.896
KNI H242 H H 0.000 1.629 1.405 0.190
KNI H241 H H 0.000 3.245 1.500 0.799
KNI C23 C CH3 0.000 2.136 -0.827 1.651
KNI H233 H H 0.000 2.151 -1.879 1.776
KNI H232 H H 0.000 2.761 -0.377 2.379
KNI H231 H H 0.000 1.145 -0.472 1.771
KNI C18 C CH1 0.000 -0.425 -1.430 -1.829
KNI H18 H H 0.000 -0.007 -2.405 -2.117
KNI C19 C CH2 0.000 -0.509 -0.512 -3.080
KNI H191 H H 0.000 0.326 -0.629 -3.775
KNI H192 H H 0.000 -0.642 0.547 -2.848
KNI S2 S S2 0.000 -2.048 -1.173 -3.849
KNI C20 C CH2 0.000 -2.857 -1.581 -2.253
KNI H202 H H 0.000 -3.349 -2.555 -2.289
KNI H201 H H 0.000 -3.582 -0.818 -1.963
KNI N4 N N 0.000 -1.762 -1.619 -1.271
KNI C17 C C 0.000 -1.977 -1.812 0.045
KNI O4 O O 0.000 -1.053 -1.742 0.827
KNI C15 C CH1 0.000 -3.366 -2.116 0.545
KNI H15 H H 0.000 -3.800 -2.932 -0.050
KNI O2 O OH1 0.000 -3.302 -2.510 1.918
KNI HO2 H H 0.000 -2.921 -1.792 2.441
KNI C14 C CH1 0.000 -4.240 -0.868 0.413
KNI H14 H H 0.000 -4.201 -0.501 -0.622
KNI C16 C CH2 0.000 -3.724 0.218 1.359
KNI H161 H H 0.000 -2.666 0.402 1.158
KNI H162 H H 0.000 -3.845 -0.113 2.393
KNI C28 C CR6 0.000 -4.507 1.488 1.141
KNI C29 C CR16 0.000 -5.657 1.724 1.871
KNI H29 H H 0.000 -5.995 0.997 2.598
KNI C30 C CR16 0.000 -6.375 2.888 1.671
KNI H30 H H 0.000 -7.276 3.073 2.242
KNI C33 C CR16 0.000 -4.072 2.419 0.217
KNI H33 H H 0.000 -3.166 2.237 -0.349
KNI C32 C CR16 0.000 -4.791 3.580 0.014
KNI H32 H H 0.000 -4.454 4.306 -0.716
KNI C31 C CR16 0.000 -5.943 3.816 0.742
KNI H31 H H 0.000 -6.506 4.728 0.585
KNI N3 N NH1 0.000 -5.623 -1.201 0.762
KNI HN3 H H 0.000 -5.816 -1.980 1.374
KNI C13 C C 0.000 -6.639 -0.467 0.265
KNI O6 O O 0.000 -6.408 0.469 -0.470
KNI C26 C CH1 0.000 -8.062 -0.810 0.622
KNI H26 H H 0.000 -8.192 -0.741 1.711
KNI C12 C CH2 0.000 -8.375 -2.235 0.160
KNI H121 H H 0.000 -7.696 -2.934 0.652
KNI H122 H H 0.000 -8.244 -2.302 -0.922
KNI S1 S S2 0.000 -10.088 -2.647 0.590
KNI C27 C CH3 0.000 -10.267 -4.344 -0.027
KNI H273 H H 0.000 -9.565 -4.981 0.453
KNI H272 H H 0.000 -11.248 -4.701 0.171
KNI H271 H H 0.000 -10.095 -4.370 -1.075
KNI N2 N NH1 0.000 -8.972 0.129 -0.039
KNI HN2 H H 0.000 -8.685 0.599 -0.886
KNI C11 C C 0.000 -10.192 0.366 0.482
KNI O3 O O 0.000 -10.537 -0.198 1.499
KNI C10 C CH2 0.000 -11.128 1.331 -0.199
KNI H101 H H 0.000 -11.336 0.982 -1.212
KNI H102 H H 0.000 -10.663 2.318 -0.243
KNI O1 O O2 0.000 -12.349 1.411 0.540
KNI C6 C CR6 0.000 -13.307 2.245 0.058
KNI C3 C CR66 0.000 -14.536 2.377 0.730
KNI C2 C CR16 0.000 -14.826 1.669 1.907
KNI H2 H H 0.000 -14.100 0.990 2.336
KNI C7 C CR16 0.000 -13.086 2.963 -1.084
KNI H7 H H 0.000 -12.140 2.863 -1.603
KNI C8 C CR16 0.000 -14.059 3.821 -1.591
KNI H8 H H 0.000 -13.857 4.378 -2.497
KNI C9 C CR16 0.000 -15.259 3.973 -0.965
KNI H9 H H 0.000 -16.005 4.645 -1.372
KNI C4 C CR66 0.000 -15.525 3.253 0.212
KNI C5 C CR16 0.000 -16.744 3.371 0.897
KNI H5 H H 0.000 -17.515 4.033 0.523
KNI N1 N NRD6 0.000 -16.947 2.678 1.994
KNI C1 C CR16 0.000 -16.040 1.853 2.499
KNI H1 H H 0.000 -16.271 1.311 3.408
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
KNI O5 n/a C21 START
KNI C21 O5 C18 .
KNI N5 C21 C22 .
KNI HN5 N5 . .
KNI C22 N5 C23 .
KNI C25 C22 H251 .
KNI H253 C25 . .
KNI H252 C25 . .
KNI H251 C25 . .
KNI C24 C22 H241 .
KNI H243 C24 . .
KNI H242 C24 . .
KNI H241 C24 . .
KNI C23 C22 H231 .
KNI H233 C23 . .
KNI H232 C23 . .
KNI H231 C23 . .
KNI C18 C21 N4 .
KNI H18 C18 . .
KNI C19 C18 S2 .
KNI H191 C19 . .
KNI H192 C19 . .
KNI S2 C19 C20 .
KNI C20 S2 H201 .
KNI H202 C20 . .
KNI H201 C20 . .
KNI N4 C18 C17 .
KNI C17 N4 C15 .
KNI O4 C17 . .
KNI C15 C17 C14 .
KNI H15 C15 . .
KNI O2 C15 HO2 .
KNI HO2 O2 . .
KNI C14 C15 N3 .
KNI H14 C14 . .
KNI C16 C14 C28 .
KNI H161 C16 . .
KNI H162 C16 . .
KNI C28 C16 C33 .
KNI C29 C28 C30 .
KNI H29 C29 . .
KNI C30 C29 H30 .
KNI H30 C30 . .
KNI C33 C28 C32 .
KNI H33 C33 . .
KNI C32 C33 C31 .
KNI H32 C32 . .
KNI C31 C32 H31 .
KNI H31 C31 . .
KNI N3 C14 C13 .
KNI HN3 N3 . .
KNI C13 N3 C26 .
KNI O6 C13 . .
KNI C26 C13 N2 .
KNI H26 C26 . .
KNI C12 C26 S1 .
KNI H121 C12 . .
KNI H122 C12 . .
KNI S1 C12 C27 .
KNI C27 S1 H271 .
KNI H273 C27 . .
KNI H272 C27 . .
KNI H271 C27 . .
KNI N2 C26 C11 .
KNI HN2 N2 . .
KNI C11 N2 C10 .
KNI O3 C11 . .
KNI C10 C11 O1 .
KNI H101 C10 . .
KNI H102 C10 . .
KNI O1 C10 C6 .
KNI C6 O1 C7 .
KNI C3 C6 C2 .
KNI C2 C3 H2 .
KNI H2 C2 . .
KNI C7 C6 C8 .
KNI H7 C7 . .
KNI C8 C7 C9 .
KNI H8 C8 . .
KNI C9 C8 C4 .
KNI H9 C9 . .
KNI C4 C9 C5 .
KNI C5 C4 N1 .
KNI H5 C5 . .
KNI N1 C5 C1 .
KNI C1 N1 H1 .
KNI H1 C1 . END
KNI C1 C2 . ADD
KNI C3 C4 . ADD
KNI C31 C30 . ADD
KNI N4 C20 . 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
KNI C1 C2 single 1.390 0.020
KNI C1 N1 double 1.337 0.020
KNI H1 C1 single 1.083 0.020
KNI C2 C3 double 1.390 0.020
KNI H2 C2 single 1.083 0.020
KNI C3 C4 single 1.490 0.020
KNI C3 C6 single 1.490 0.020
KNI C5 C4 double 1.390 0.020
KNI C4 C9 single 1.390 0.020
KNI N1 C5 single 1.337 0.020
KNI H5 C5 single 1.083 0.020
KNI C7 C6 double 1.390 0.020
KNI C6 O1 single 1.370 0.020
KNI C8 C7 single 1.390 0.020
KNI H7 C7 single 1.083 0.020
KNI C9 C8 double 1.390 0.020
KNI H8 C8 single 1.083 0.020
KNI H9 C9 single 1.083 0.020
KNI C10 C11 single 1.510 0.020
KNI O1 C10 single 1.426 0.020
KNI H101 C10 single 1.092 0.020
KNI H102 C10 single 1.092 0.020
KNI C11 N2 single 1.330 0.020
KNI O3 C11 double 1.220 0.020
KNI C12 C26 single 1.524 0.020
KNI S1 C12 single 1.762 0.020
KNI H121 C12 single 1.092 0.020
KNI H122 C12 single 1.092 0.020
KNI C26 C13 single 1.500 0.020
KNI C13 N3 single 1.330 0.020
KNI O6 C13 double 1.220 0.020
KNI C14 C15 single 1.524 0.020
KNI C16 C14 single 1.524 0.020
KNI N3 C14 single 1.450 0.020
KNI H14 C14 single 1.099 0.020
KNI C15 C17 single 1.500 0.020
KNI O2 C15 single 1.432 0.020
KNI H15 C15 single 1.099 0.020
KNI C28 C16 single 1.511 0.020
KNI H161 C16 single 1.092 0.020
KNI H162 C16 single 1.092 0.020
KNI C17 N4 single 1.330 0.020
KNI O4 C17 double 1.220 0.020
KNI C19 C18 single 1.524 0.020
KNI C18 C21 single 1.500 0.020
KNI N4 C18 single 1.455 0.020
KNI H18 C18 single 1.099 0.020
KNI S2 C19 single 1.762 0.020
KNI H191 C19 single 1.092 0.020
KNI H192 C19 single 1.092 0.020
KNI N4 C20 single 1.455 0.020
KNI C20 S2 single 1.762 0.020
KNI H201 C20 single 1.092 0.020
KNI H202 C20 single 1.092 0.020
KNI N5 C21 single 1.330 0.020
KNI C21 O5 double 1.220 0.020
KNI C23 C22 single 1.524 0.020
KNI C24 C22 single 1.524 0.020
KNI C25 C22 single 1.524 0.020
KNI C22 N5 single 1.450 0.020
KNI H231 C23 single 1.059 0.020
KNI H232 C23 single 1.059 0.020
KNI H233 C23 single 1.059 0.020
KNI H241 C24 single 1.059 0.020
KNI H242 C24 single 1.059 0.020
KNI H243 C24 single 1.059 0.020
KNI H251 C25 single 1.059 0.020
KNI H252 C25 single 1.059 0.020
KNI H253 C25 single 1.059 0.020
KNI N2 C26 single 1.450 0.020
KNI H26 C26 single 1.099 0.020
KNI C27 S1 single 1.762 0.020
KNI H271 C27 single 1.059 0.020
KNI H272 C27 single 1.059 0.020
KNI H273 C27 single 1.059 0.020
KNI C29 C28 double 1.390 0.020
KNI C33 C28 single 1.390 0.020
KNI C30 C29 single 1.390 0.020
KNI H29 C29 single 1.083 0.020
KNI C31 C30 double 1.390 0.020
KNI H30 C30 single 1.083 0.020
KNI C31 C32 single 1.390 0.020
KNI H31 C31 single 1.083 0.020
KNI C32 C33 double 1.390 0.020
KNI H32 C32 single 1.083 0.020
KNI H33 C33 single 1.083 0.020
KNI HN2 N2 single 1.010 0.020
KNI HN3 N3 single 1.010 0.020
KNI HN5 N5 single 1.010 0.020
KNI HO2 O2 single 0.967 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
KNI O5 C21 N5 123.000 3.000
KNI O5 C21 C18 120.500 3.000
KNI N5 C21 C18 116.500 3.000
KNI C21 N5 HN5 120.000 3.000
KNI C21 N5 C22 121.500 3.000
KNI HN5 N5 C22 118.500 3.000
KNI N5 C22 C25 110.000 3.000
KNI N5 C22 C24 110.000 3.000
KNI N5 C22 C23 110.000 3.000
KNI C25 C22 C24 111.000 3.000
KNI C25 C22 C23 111.000 3.000
KNI C24 C22 C23 111.000 3.000
KNI C22 C25 H253 109.470 3.000
KNI C22 C25 H252 109.470 3.000
KNI C22 C25 H251 109.470 3.000
KNI H253 C25 H252 109.470 3.000
KNI H253 C25 H251 109.470 3.000
KNI H252 C25 H251 109.470 3.000
KNI C22 C24 H243 109.470 3.000
KNI C22 C24 H242 109.470 3.000
KNI C22 C24 H241 109.470 3.000
KNI H243 C24 H242 109.470 3.000
KNI H243 C24 H241 109.470 3.000
KNI H242 C24 H241 109.470 3.000
KNI C22 C23 H233 109.470 3.000
KNI C22 C23 H232 109.470 3.000
KNI C22 C23 H231 109.470 3.000
KNI H233 C23 H232 109.470 3.000
KNI H233 C23 H231 109.470 3.000
KNI H232 C23 H231 109.470 3.000
KNI C21 C18 H18 108.810 3.000
KNI C21 C18 C19 109.470 3.000
KNI C21 C18 N4 111.600 3.000
KNI H18 C18 C19 108.340 3.000
KNI H18 C18 N4 109.470 3.000
KNI C19 C18 N4 105.000 3.000
KNI C18 C19 H191 109.470 3.000
KNI C18 C19 H192 109.470 3.000
KNI C18 C19 S2 109.500 3.000
KNI H191 C19 H192 107.900 3.000
KNI H191 C19 S2 109.500 3.000
KNI H192 C19 S2 109.500 3.000
KNI C19 S2 C20 94.876 3.000
KNI S2 C20 H202 109.500 3.000
KNI S2 C20 H201 109.500 3.000
KNI S2 C20 N4 109.500 3.000
KNI H202 C20 H201 107.900 3.000
KNI H202 C20 N4 109.470 3.000
KNI H201 C20 N4 109.470 3.000
KNI C18 N4 C17 121.000 3.000
KNI C18 N4 C20 112.000 3.000
KNI C17 N4 C20 127.000 3.000
KNI N4 C17 O4 123.000 3.000
KNI N4 C17 C15 116.500 3.000
KNI O4 C17 C15 120.500 3.000
KNI C17 C15 H15 108.810 3.000
KNI C17 C15 O2 109.470 3.000
KNI C17 C15 C14 109.470 3.000
KNI H15 C15 O2 109.470 3.000
KNI H15 C15 C14 108.340 3.000
KNI O2 C15 C14 109.470 3.000
KNI C15 O2 HO2 109.470 3.000
KNI C15 C14 H14 108.340 3.000
KNI C15 C14 C16 111.000 3.000
KNI C15 C14 N3 110.000 3.000
KNI H14 C14 C16 108.340 3.000
KNI H14 C14 N3 108.550 3.000
KNI C16 C14 N3 110.000 3.000
KNI C14 C16 H161 109.470 3.000
KNI C14 C16 H162 109.470 3.000
KNI C14 C16 C28 109.470 3.000
KNI H161 C16 H162 107.900 3.000
KNI H161 C16 C28 109.470 3.000
KNI H162 C16 C28 109.470 3.000
KNI C16 C28 C29 120.000 3.000
KNI C16 C28 C33 120.000 3.000
KNI C29 C28 C33 120.000 3.000
KNI C28 C29 H29 120.000 3.000
KNI C28 C29 C30 120.000 3.000
KNI H29 C29 C30 120.000 3.000
KNI C29 C30 H30 120.000 3.000
KNI C29 C30 C31 120.000 3.000
KNI H30 C30 C31 120.000 3.000
KNI C28 C33 H33 120.000 3.000
KNI C28 C33 C32 120.000 3.000
KNI H33 C33 C32 120.000 3.000
KNI C33 C32 H32 120.000 3.000
KNI C33 C32 C31 120.000 3.000
KNI H32 C32 C31 120.000 3.000
KNI C32 C31 H31 120.000 3.000
KNI C32 C31 C30 120.000 3.000
KNI H31 C31 C30 120.000 3.000
KNI C14 N3 HN3 118.500 3.000
KNI C14 N3 C13 121.500 3.000
KNI HN3 N3 C13 120.000 3.000
KNI N3 C13 O6 123.000 3.000
KNI N3 C13 C26 116.500 3.000
KNI O6 C13 C26 120.500 3.000
KNI C13 C26 H26 108.810 3.000
KNI C13 C26 C12 109.470 3.000
KNI C13 C26 N2 111.600 3.000
KNI H26 C26 C12 108.340 3.000
KNI H26 C26 N2 108.550 3.000
KNI C12 C26 N2 110.000 3.000
KNI C26 C12 H121 109.470 3.000
KNI C26 C12 H122 109.470 3.000
KNI C26 C12 S1 109.500 3.000
KNI H121 C12 H122 107.900 3.000
KNI H121 C12 S1 109.500 3.000
KNI H122 C12 S1 109.500 3.000
KNI C12 S1 C27 103.022 3.000
KNI S1 C27 H273 109.500 3.000
KNI S1 C27 H272 109.500 3.000
KNI S1 C27 H271 109.500 3.000
KNI H273 C27 H272 109.470 3.000
KNI H273 C27 H271 109.470 3.000
KNI H272 C27 H271 109.470 3.000
KNI C26 N2 HN2 118.500 3.000
KNI C26 N2 C11 121.500 3.000
KNI HN2 N2 C11 120.000 3.000
KNI N2 C11 O3 123.000 3.000
KNI N2 C11 C10 116.500 3.000
KNI O3 C11 C10 120.500 3.000
KNI C11 C10 H101 109.470 3.000
KNI C11 C10 H102 109.470 3.000
KNI C11 C10 O1 109.470 3.000
KNI H101 C10 H102 107.900 3.000
KNI H101 C10 O1 109.470 3.000
KNI H102 C10 O1 109.470 3.000
KNI C10 O1 C6 120.000 3.000
KNI O1 C6 C3 120.000 3.000
KNI O1 C6 C7 120.000 3.000
KNI C3 C6 C7 120.000 3.000
KNI C6 C3 C2 120.000 3.000
KNI C6 C3 C4 120.000 3.000
KNI C2 C3 C4 120.000 3.000
KNI C3 C2 H2 120.000 3.000
KNI C3 C2 C1 120.000 3.000
KNI H2 C2 C1 120.000 3.000
KNI C6 C7 H7 120.000 3.000
KNI C6 C7 C8 120.000 3.000
KNI H7 C7 C8 120.000 3.000
KNI C7 C8 H8 120.000 3.000
KNI C7 C8 C9 120.000 3.000
KNI H8 C8 C9 120.000 3.000
KNI C8 C9 H9 120.000 3.000
KNI C8 C9 C4 120.000 3.000
KNI H9 C9 C4 120.000 3.000
KNI C9 C4 C5 120.000 3.000
KNI C9 C4 C3 120.000 3.000
KNI C5 C4 C3 120.000 3.000
KNI C4 C5 H5 120.000 3.000
KNI C4 C5 N1 120.000 3.000
KNI H5 C5 N1 120.000 3.000
KNI C5 N1 C1 120.000 3.000
KNI N1 C1 H1 120.000 3.000
KNI N1 C1 C2 120.000 3.000
KNI 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
KNI CONST_1 O5 C21 N5 C22 0.000 0.000 0
KNI var_1 C21 N5 C22 C23 59.996 20.000 1
KNI var_2 N5 C22 C25 H251 -59.973 20.000 1
KNI var_3 N5 C22 C24 H241 179.989 20.000 1
KNI var_4 N5 C22 C23 H231 -60.008 20.000 1
KNI var_5 O5 C21 C18 N4 -33.154 20.000 3
KNI var_6 C21 C18 C19 S2 -150.000 20.000 3
KNI var_7 C18 C19 S2 C20 30.000 20.000 1
KNI var_8 C19 S2 C20 N4 -30.000 20.000 1
KNI var_9 C21 C18 N4 C17 -30.000 20.000 3
KNI var_10 C18 N4 C20 S2 0.000 20.000 1
KNI CONST_2 C18 N4 C17 C15 180.000 0.000 0
KNI var_11 N4 C17 C15 C14 -70.179 20.000 3
KNI var_12 C17 C15 O2 HO2 59.996 20.000 1
KNI var_13 C17 C15 C14 N3 173.945 20.000 3
KNI var_14 C15 C14 C16 C28 174.994 20.000 3
KNI var_15 C14 C16 C28 C33 -90.262 20.000 2
KNI CONST_3 C16 C28 C29 C30 180.000 0.000 0
KNI CONST_4 C28 C29 C30 C31 0.000 0.000 0
KNI CONST_5 C16 C28 C33 C32 180.000 0.000 0
KNI CONST_6 C28 C33 C32 C31 0.000 0.000 0
KNI CONST_7 C33 C32 C31 C30 0.000 0.000 0
KNI CONST_8 C32 C31 C30 C29 0.000 0.000 0
KNI var_16 C15 C14 N3 C13 -154.972 20.000 3
KNI CONST_9 C14 N3 C13 C26 180.000 0.000 0
KNI var_17 N3 C13 C26 N2 179.965 20.000 3
KNI var_18 C13 C26 C12 S1 179.972 20.000 3
KNI var_19 C26 C12 S1 C27 -179.975 20.000 1
KNI var_20 C12 S1 C27 H271 -59.966 20.000 1
KNI var_21 C13 C26 N2 C11 -154.995 20.000 3
KNI CONST_10 C26 N2 C11 C10 180.000 0.000 0
KNI var_22 N2 C11 C10 O1 179.995 20.000 3
KNI var_23 C11 C10 O1 C6 179.960 20.000 1
KNI var_24 C10 O1 C6 C7 -0.023 20.000 1
KNI CONST_11 O1 C6 C3 C2 0.000 0.000 0
KNI CONST_12 C6 C3 C4 C9 0.000 0.000 0
KNI CONST_13 C6 C3 C2 C1 180.000 0.000 0
KNI CONST_14 O1 C6 C7 C8 180.000 0.000 0
KNI CONST_15 C6 C7 C8 C9 0.000 0.000 0
KNI CONST_16 C7 C8 C9 C4 0.000 0.000 0
KNI CONST_17 C8 C9 C4 C5 180.000 0.000 0
KNI CONST_18 C9 C4 C5 N1 180.000 0.000 0
KNI CONST_19 C4 C5 N1 C1 0.000 0.000 0
KNI CONST_20 C5 N1 C1 C2 0.000 0.000 0
KNI CONST_21 N1 C1 C2 C3 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
KNI chir_01 C26 N2 C12 C13 negativ
KNI chir_02 C15 C17 C14 O2 positiv
KNI chir_03 C14 N3 C15 C16 positiv
KNI chir_04 C18 N4 C19 C21 negativ
KNI chir_05 C22 N5 C23 C24 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
KNI plan-1 C1 0.020
KNI plan-1 C2 0.020
KNI plan-1 N1 0.020
KNI plan-1 H1 0.020
KNI plan-1 C5 0.020
KNI plan-1 C3 0.020
KNI plan-1 H2 0.020
KNI plan-1 C4 0.020
KNI plan-1 C6 0.020
KNI plan-1 C7 0.020
KNI plan-1 C8 0.020
KNI plan-1 C9 0.020
KNI plan-1 H5 0.020
KNI plan-1 O1 0.020
KNI plan-1 H7 0.020
KNI plan-1 H8 0.020
KNI plan-1 H9 0.020
KNI plan-2 C11 0.020
KNI plan-2 C10 0.020
KNI plan-2 O3 0.020
KNI plan-2 N2 0.020
KNI plan-2 HN2 0.020
KNI plan-3 N2 0.020
KNI plan-3 C11 0.020
KNI plan-3 C26 0.020
KNI plan-3 HN2 0.020
KNI plan-4 C13 0.020
KNI plan-4 C26 0.020
KNI plan-4 O6 0.020
KNI plan-4 N3 0.020
KNI plan-4 HN3 0.020
KNI plan-5 C17 0.020
KNI plan-5 O4 0.020
KNI plan-5 C15 0.020
KNI plan-5 N4 0.020
KNI plan-6 N3 0.020
KNI plan-6 C13 0.020
KNI plan-6 C14 0.020
KNI plan-6 HN3 0.020
KNI plan-7 C28 0.020
KNI plan-7 C16 0.020
KNI plan-7 C29 0.020
KNI plan-7 C33 0.020
KNI plan-7 C31 0.020
KNI plan-7 C30 0.020
KNI plan-7 C32 0.020
KNI plan-7 H31 0.020
KNI plan-7 H29 0.020
KNI plan-7 H33 0.020
KNI plan-7 H30 0.020
KNI plan-7 H32 0.020
KNI plan-8 N4 0.020
KNI plan-8 C17 0.020
KNI plan-8 C20 0.020
KNI plan-8 C18 0.020
KNI plan-9 C21 0.020
KNI plan-9 C18 0.020
KNI plan-9 O5 0.020
KNI plan-9 N5 0.020
KNI plan-9 HN5 0.020
KNI plan-10 N5 0.020
KNI plan-10 C21 0.020
KNI plan-10 C22 0.020
KNI plan-10 HN5 0.020
# ------------------------------------------------------
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