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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
IN6 IN6 '"N-[2-[1-(N-BENZYLOXYCARBONYLAMINO)-' non-polymer 82 43 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IN6
#
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
IN6 "OI'" O O 0.000 0.000 0.000 0.000
IN6 "CH'" C C 0.000 0.710 0.831 -0.525
IN6 "CB'" C CH1 0.000 1.925 1.350 0.200
IN6 "H11'" H H 0.000 1.834 2.437 0.337
IN6 "CC'" C CH2 0.000 3.179 1.043 -0.621
IN6 H12A H H 0.000 3.066 1.458 -1.625
IN6 H12B H H 0.000 3.313 -0.038 -0.689
IN6 "CE'" C CH1 0.000 4.399 1.669 0.057
IN6 "H14'" H H 0.000 4.449 1.334 1.103
IN6 "CG'" C CH3 0.000 4.280 3.194 0.016
IN6 H16C H H 0.000 3.455 3.501 0.605
IN6 H16B H H 0.000 5.167 3.629 0.398
IN6 H16A H H 0.000 4.135 3.511 -0.985
IN6 "CF'" C CH3 0.000 5.669 1.237 -0.678
IN6 H15C H H 0.000 5.752 0.181 -0.652
IN6 H15B H H 0.000 5.623 1.561 -1.686
IN6 H15A H H 0.000 6.515 1.669 -0.208
IN6 "NO'" N NH1 0.000 2.028 0.700 1.508
IN6 HN2 H H 0.000 1.936 -0.303 1.582
IN6 "C9'" C C 0.000 2.246 1.440 2.613
IN6 "OA'" O O 0.000 2.294 2.651 2.533
IN6 "O8'" O O2 0.000 2.408 0.837 3.807
IN6 "C7'" C CH2 0.000 2.640 1.634 4.997
IN6 "H7'1" H H 0.000 1.796 2.309 5.153
IN6 "H7'2" H H 0.000 3.553 2.220 4.869
IN6 "C4'" C CR6 0.000 2.787 0.725 6.190
IN6 "C3'" C CR16 0.000 4.034 0.248 6.546
IN6 "H3'" H H 0.000 4.907 0.529 5.969
IN6 "C2'" C CR16 0.000 4.169 -0.586 7.640
IN6 "H2'" H H 0.000 5.146 -0.960 7.919
IN6 "C5'" C CR16 0.000 1.674 0.373 6.932
IN6 "H5'" H H 0.000 0.698 0.754 6.657
IN6 "C6'" C CR16 0.000 1.808 -0.464 8.022
IN6 "H6'" H H 0.000 0.936 -0.746 8.599
IN6 "C1'" C CR16 0.000 3.055 -0.943 8.378
IN6 "H1'" H H 0.000 3.160 -1.597 9.235
IN6 "NJ'" N NH1 0.000 0.412 1.291 -1.756
IN6 HN9 H H 0.000 1.003 1.984 -2.192
IN6 "NK'" N NH1 0.000 -0.718 0.809 -2.429
IN6 HN0 H H 0.000 -1.310 0.117 -1.992
IN6 C21 C C 0.000 -1.014 1.268 -3.660
IN6 O22 O O 0.000 -0.303 2.102 -4.188
IN6 C20 C CR5 0.000 -2.202 0.761 -4.368
IN6 C42 C CR15 0.000 -2.529 1.211 -5.622
IN6 H42 H H 0.000 -2.022 1.940 -6.242
IN6 S18 S S2 0.000 -3.969 0.302 -5.953
IN6 N19 N NRD5 0.000 -2.997 -0.156 -3.816
IN6 C17 C CR5 0.000 -4.048 -0.586 -4.465
IN6 C11 C CH1 0.000 -5.070 -1.603 -4.031
IN6 H11 H H 0.000 -4.818 -1.970 -3.026
IN6 C12 C CH2 0.000 -5.075 -2.774 -5.016
IN6 H121 H H 0.000 -4.078 -3.218 -5.056
IN6 H122 H H 0.000 -5.352 -2.413 -6.008
IN6 C14 C CH1 0.000 -6.085 -3.826 -4.554
IN6 H14 H H 0.000 -7.068 -3.354 -4.414
IN6 C16 C CH3 0.000 -5.618 -4.434 -3.229
IN6 H163 H H 0.000 -5.625 -3.689 -2.476
IN6 H162 H H 0.000 -6.271 -5.221 -2.951
IN6 H161 H H 0.000 -4.636 -4.814 -3.340
IN6 C15 C CH3 0.000 -6.194 -4.928 -5.609
IN6 H153 H H 0.000 -5.248 -5.384 -5.744
IN6 H152 H H 0.000 -6.894 -5.657 -5.289
IN6 H151 H H 0.000 -6.517 -4.509 -6.527
IN6 N24 N NH1 0.000 -6.397 -0.983 -4.006
IN6 HN4 H H 0.000 -6.711 -0.428 -4.790
IN6 C9 C C 0.000 -7.199 -1.151 -2.936
IN6 O10 O O 0.000 -6.806 -1.782 -1.975
IN6 O8 O O2 0.000 -8.436 -0.620 -2.932
IN6 C7 C CH2 0.000 -9.300 -0.802 -1.779
IN6 H71 H H 0.000 -8.823 -0.371 -0.896
IN6 H72 H H 0.000 -9.469 -1.868 -1.616
IN6 C4 C CR6 0.000 -10.617 -0.114 -2.026
IN6 C3 C CR16 0.000 -11.656 -0.804 -2.623
IN6 H3 H H 0.000 -11.522 -1.840 -2.912
IN6 C2 C CR16 0.000 -12.865 -0.174 -2.850
IN6 H2 H H 0.000 -13.678 -0.714 -3.319
IN6 C5 C CR16 0.000 -10.790 1.205 -1.651
IN6 H5 H H 0.000 -9.979 1.743 -1.175
IN6 C6 C CR16 0.000 -11.998 1.837 -1.882
IN6 H6 H H 0.000 -12.130 2.873 -1.595
IN6 C1 C CR16 0.000 -13.036 1.147 -2.479
IN6 H1 H H 0.000 -13.983 1.641 -2.657
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
IN6 "OI'" n/a "CH'" START
IN6 "CH'" "OI'" "NJ'" .
IN6 "CB'" "CH'" "NO'" .
IN6 "H11'" "CB'" . .
IN6 "CC'" "CB'" "CE'" .
IN6 H12A "CC'" . .
IN6 H12B "CC'" . .
IN6 "CE'" "CC'" "CF'" .
IN6 "H14'" "CE'" . .
IN6 "CG'" "CE'" H16A .
IN6 H16C "CG'" . .
IN6 H16B "CG'" . .
IN6 H16A "CG'" . .
IN6 "CF'" "CE'" H15A .
IN6 H15C "CF'" . .
IN6 H15B "CF'" . .
IN6 H15A "CF'" . .
IN6 "NO'" "CB'" "C9'" .
IN6 HN2 "NO'" . .
IN6 "C9'" "NO'" "O8'" .
IN6 "OA'" "C9'" . .
IN6 "O8'" "C9'" "C7'" .
IN6 "C7'" "O8'" "C4'" .
IN6 "H7'1" "C7'" . .
IN6 "H7'2" "C7'" . .
IN6 "C4'" "C7'" "C5'" .
IN6 "C3'" "C4'" "C2'" .
IN6 "H3'" "C3'" . .
IN6 "C2'" "C3'" "H2'" .
IN6 "H2'" "C2'" . .
IN6 "C5'" "C4'" "C6'" .
IN6 "H5'" "C5'" . .
IN6 "C6'" "C5'" "C1'" .
IN6 "H6'" "C6'" . .
IN6 "C1'" "C6'" "H1'" .
IN6 "H1'" "C1'" . .
IN6 "NJ'" "CH'" "NK'" .
IN6 HN9 "NJ'" . .
IN6 "NK'" "NJ'" C21 .
IN6 HN0 "NK'" . .
IN6 C21 "NK'" C20 .
IN6 O22 C21 . .
IN6 C20 C21 N19 .
IN6 C42 C20 S18 .
IN6 H42 C42 . .
IN6 S18 C42 . .
IN6 N19 C20 C17 .
IN6 C17 N19 C11 .
IN6 C11 C17 N24 .
IN6 H11 C11 . .
IN6 C12 C11 C14 .
IN6 H121 C12 . .
IN6 H122 C12 . .
IN6 C14 C12 C15 .
IN6 H14 C14 . .
IN6 C16 C14 H161 .
IN6 H163 C16 . .
IN6 H162 C16 . .
IN6 H161 C16 . .
IN6 C15 C14 H151 .
IN6 H153 C15 . .
IN6 H152 C15 . .
IN6 H151 C15 . .
IN6 N24 C11 C9 .
IN6 HN4 N24 . .
IN6 C9 N24 O8 .
IN6 O10 C9 . .
IN6 O8 C9 C7 .
IN6 C7 O8 C4 .
IN6 H71 C7 . .
IN6 H72 C7 . .
IN6 C4 C7 C5 .
IN6 C3 C4 C2 .
IN6 H3 C3 . .
IN6 C2 C3 H2 .
IN6 H2 C2 . .
IN6 C5 C4 C6 .
IN6 H5 C5 . .
IN6 C6 C5 C1 .
IN6 H6 C6 . .
IN6 C1 C6 H1 .
IN6 H1 C1 . END
IN6 C1 C2 . ADD
IN6 C17 S18 . ADD
IN6 "C1'" "C2'" . 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
IN6 C1 C2 double 1.390 0.020
IN6 C1 C6 single 1.390 0.020
IN6 H1 C1 single 1.083 0.020
IN6 C2 C3 single 1.390 0.020
IN6 H2 C2 single 1.083 0.020
IN6 C3 C4 double 1.390 0.020
IN6 H3 C3 single 1.083 0.020
IN6 C5 C4 single 1.390 0.020
IN6 C4 C7 single 1.511 0.020
IN6 C6 C5 double 1.390 0.020
IN6 H5 C5 single 1.083 0.020
IN6 H6 C6 single 1.083 0.020
IN6 C7 O8 single 1.426 0.020
IN6 H71 C7 single 1.092 0.020
IN6 H72 C7 single 1.092 0.020
IN6 O8 C9 single 1.454 0.020
IN6 O10 C9 double 1.220 0.020
IN6 C9 N24 single 1.330 0.020
IN6 C12 C11 single 1.524 0.020
IN6 C11 C17 single 1.480 0.020
IN6 N24 C11 single 1.450 0.020
IN6 H11 C11 single 1.099 0.020
IN6 C14 C12 single 1.524 0.020
IN6 H121 C12 single 1.092 0.020
IN6 H122 C12 single 1.092 0.020
IN6 C15 C14 single 1.524 0.020
IN6 C16 C14 single 1.524 0.020
IN6 H14 C14 single 1.099 0.020
IN6 H151 C15 single 1.059 0.020
IN6 H152 C15 single 1.059 0.020
IN6 H153 C15 single 1.059 0.020
IN6 H161 C16 single 1.059 0.020
IN6 H162 C16 single 1.059 0.020
IN6 H163 C16 single 1.059 0.020
IN6 C17 S18 single 1.745 0.020
IN6 C17 N19 double 1.350 0.020
IN6 S18 C42 single 1.745 0.020
IN6 N19 C20 single 1.350 0.020
IN6 C42 C20 double 1.387 0.020
IN6 C20 C21 single 1.490 0.020
IN6 HN4 N24 single 1.010 0.020
IN6 H42 C42 single 1.083 0.020
IN6 O22 C21 double 1.220 0.020
IN6 C21 "NK'" single 1.330 0.020
IN6 "C1'" "C2'" double 1.390 0.020
IN6 "C1'" "C6'" single 1.390 0.020
IN6 "H1'" "C1'" single 1.083 0.020
IN6 "C2'" "C3'" single 1.390 0.020
IN6 "H2'" "C2'" single 1.083 0.020
IN6 "C3'" "C4'" double 1.390 0.020
IN6 "H3'" "C3'" single 1.083 0.020
IN6 "C5'" "C4'" single 1.390 0.020
IN6 "C4'" "C7'" single 1.511 0.020
IN6 "C6'" "C5'" double 1.390 0.020
IN6 "H5'" "C5'" single 1.083 0.020
IN6 "H6'" "C6'" single 1.083 0.020
IN6 "C7'" "O8'" single 1.426 0.020
IN6 "H7'1" "C7'" single 1.092 0.020
IN6 "H7'2" "C7'" single 1.092 0.020
IN6 "O8'" "C9'" single 1.454 0.020
IN6 "OA'" "C9'" double 1.220 0.020
IN6 "C9'" "NO'" single 1.330 0.020
IN6 "CC'" "CB'" single 1.524 0.020
IN6 "CB'" "CH'" single 1.500 0.020
IN6 "NO'" "CB'" single 1.450 0.020
IN6 "H11'" "CB'" single 1.099 0.020
IN6 "CE'" "CC'" single 1.524 0.020
IN6 H12A "CC'" single 1.092 0.020
IN6 H12B "CC'" single 1.092 0.020
IN6 "CF'" "CE'" single 1.524 0.020
IN6 "CG'" "CE'" single 1.524 0.020
IN6 "H14'" "CE'" single 1.099 0.020
IN6 H15A "CF'" single 1.059 0.020
IN6 H15B "CF'" single 1.059 0.020
IN6 H15C "CF'" single 1.059 0.020
IN6 H16A "CG'" single 1.059 0.020
IN6 H16B "CG'" single 1.059 0.020
IN6 H16C "CG'" single 1.059 0.020
IN6 "CH'" "OI'" double 1.220 0.020
IN6 "NJ'" "CH'" single 1.330 0.020
IN6 "NK'" "NJ'" single 1.400 0.020
IN6 HN9 "NJ'" single 1.010 0.020
IN6 HN0 "NK'" single 1.010 0.020
IN6 HN2 "NO'" 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
IN6 "OI'" "CH'" "CB'" 120.500 3.000
IN6 "OI'" "CH'" "NJ'" 123.000 3.000
IN6 "CB'" "CH'" "NJ'" 116.500 3.000
IN6 "CH'" "CB'" "H11'" 108.810 3.000
IN6 "CH'" "CB'" "CC'" 109.470 3.000
IN6 "CH'" "CB'" "NO'" 111.600 3.000
IN6 "H11'" "CB'" "CC'" 108.340 3.000
IN6 "H11'" "CB'" "NO'" 108.550 3.000
IN6 "CC'" "CB'" "NO'" 110.000 3.000
IN6 "CB'" "CC'" H12A 109.470 3.000
IN6 "CB'" "CC'" H12B 109.470 3.000
IN6 "CB'" "CC'" "CE'" 111.000 3.000
IN6 H12A "CC'" H12B 107.900 3.000
IN6 H12A "CC'" "CE'" 109.470 3.000
IN6 H12B "CC'" "CE'" 109.470 3.000
IN6 "CC'" "CE'" "H14'" 108.340 3.000
IN6 "CC'" "CE'" "CG'" 111.000 3.000
IN6 "CC'" "CE'" "CF'" 111.000 3.000
IN6 "H14'" "CE'" "CG'" 108.340 3.000
IN6 "H14'" "CE'" "CF'" 108.340 3.000
IN6 "CG'" "CE'" "CF'" 111.000 3.000
IN6 "CE'" "CG'" H16C 109.470 3.000
IN6 "CE'" "CG'" H16B 109.470 3.000
IN6 "CE'" "CG'" H16A 109.470 3.000
IN6 H16C "CG'" H16B 109.470 3.000
IN6 H16C "CG'" H16A 109.470 3.000
IN6 H16B "CG'" H16A 109.470 3.000
IN6 "CE'" "CF'" H15C 109.470 3.000
IN6 "CE'" "CF'" H15B 109.470 3.000
IN6 "CE'" "CF'" H15A 109.470 3.000
IN6 H15C "CF'" H15B 109.470 3.000
IN6 H15C "CF'" H15A 109.470 3.000
IN6 H15B "CF'" H15A 109.470 3.000
IN6 "CB'" "NO'" HN2 118.500 3.000
IN6 "CB'" "NO'" "C9'" 121.500 3.000
IN6 HN2 "NO'" "C9'" 120.000 3.000
IN6 "NO'" "C9'" "OA'" 123.000 3.000
IN6 "NO'" "C9'" "O8'" 118.000 3.000
IN6 "OA'" "C9'" "O8'" 119.000 3.000
IN6 "C9'" "O8'" "C7'" 120.000 3.000
IN6 "O8'" "C7'" "H7'1" 109.470 3.000
IN6 "O8'" "C7'" "H7'2" 109.470 3.000
IN6 "O8'" "C7'" "C4'" 109.470 3.000
IN6 "H7'1" "C7'" "H7'2" 107.900 3.000
IN6 "H7'1" "C7'" "C4'" 109.470 3.000
IN6 "H7'2" "C7'" "C4'" 109.470 3.000
IN6 "C7'" "C4'" "C3'" 120.000 3.000
IN6 "C7'" "C4'" "C5'" 120.000 3.000
IN6 "C3'" "C4'" "C5'" 120.000 3.000
IN6 "C4'" "C3'" "H3'" 120.000 3.000
IN6 "C4'" "C3'" "C2'" 120.000 3.000
IN6 "H3'" "C3'" "C2'" 120.000 3.000
IN6 "C3'" "C2'" "H2'" 120.000 3.000
IN6 "C3'" "C2'" "C1'" 120.000 3.000
IN6 "H2'" "C2'" "C1'" 120.000 3.000
IN6 "C4'" "C5'" "H5'" 120.000 3.000
IN6 "C4'" "C5'" "C6'" 120.000 3.000
IN6 "H5'" "C5'" "C6'" 120.000 3.000
IN6 "C5'" "C6'" "H6'" 120.000 3.000
IN6 "C5'" "C6'" "C1'" 120.000 3.000
IN6 "H6'" "C6'" "C1'" 120.000 3.000
IN6 "C6'" "C1'" "H1'" 120.000 3.000
IN6 "C6'" "C1'" "C2'" 120.000 3.000
IN6 "H1'" "C1'" "C2'" 120.000 3.000
IN6 "CH'" "NJ'" HN9 120.000 3.000
IN6 "CH'" "NJ'" "NK'" 120.000 3.000
IN6 HN9 "NJ'" "NK'" 120.000 3.000
IN6 "NJ'" "NK'" HN0 120.000 3.000
IN6 "NJ'" "NK'" C21 120.000 3.000
IN6 HN0 "NK'" C21 120.000 3.000
IN6 "NK'" C21 O22 123.000 3.000
IN6 "NK'" C21 C20 120.000 3.000
IN6 O22 C21 C20 120.500 3.000
IN6 C21 C20 C42 126.000 3.000
IN6 C21 C20 N19 126.000 3.000
IN6 C42 C20 N19 108.000 3.000
IN6 C20 C42 H42 126.000 3.000
IN6 C20 C42 S18 108.000 3.000
IN6 H42 C42 S18 108.000 3.000
IN6 C42 S18 C17 98.192 3.000
IN6 C20 N19 C17 108.000 3.000
IN6 N19 C17 C11 126.000 3.000
IN6 N19 C17 S18 108.000 3.000
IN6 C11 C17 S18 108.000 3.000
IN6 C17 C11 H11 109.470 3.000
IN6 C17 C11 C12 109.470 3.000
IN6 C17 C11 N24 109.470 3.000
IN6 H11 C11 C12 108.340 3.000
IN6 H11 C11 N24 108.550 3.000
IN6 C12 C11 N24 110.000 3.000
IN6 C11 C12 H121 109.470 3.000
IN6 C11 C12 H122 109.470 3.000
IN6 C11 C12 C14 111.000 3.000
IN6 H121 C12 H122 107.900 3.000
IN6 H121 C12 C14 109.470 3.000
IN6 H122 C12 C14 109.470 3.000
IN6 C12 C14 H14 108.340 3.000
IN6 C12 C14 C16 111.000 3.000
IN6 C12 C14 C15 111.000 3.000
IN6 H14 C14 C16 108.340 3.000
IN6 H14 C14 C15 108.340 3.000
IN6 C16 C14 C15 111.000 3.000
IN6 C14 C16 H163 109.470 3.000
IN6 C14 C16 H162 109.470 3.000
IN6 C14 C16 H161 109.470 3.000
IN6 H163 C16 H162 109.470 3.000
IN6 H163 C16 H161 109.470 3.000
IN6 H162 C16 H161 109.470 3.000
IN6 C14 C15 H153 109.470 3.000
IN6 C14 C15 H152 109.470 3.000
IN6 C14 C15 H151 109.470 3.000
IN6 H153 C15 H152 109.470 3.000
IN6 H153 C15 H151 109.470 3.000
IN6 H152 C15 H151 109.470 3.000
IN6 C11 N24 HN4 118.500 3.000
IN6 C11 N24 C9 121.500 3.000
IN6 HN4 N24 C9 120.000 3.000
IN6 N24 C9 O10 123.000 3.000
IN6 N24 C9 O8 118.000 3.000
IN6 O10 C9 O8 119.000 3.000
IN6 C9 O8 C7 120.000 3.000
IN6 O8 C7 H71 109.470 3.000
IN6 O8 C7 H72 109.470 3.000
IN6 O8 C7 C4 109.470 3.000
IN6 H71 C7 H72 107.900 3.000
IN6 H71 C7 C4 109.470 3.000
IN6 H72 C7 C4 109.470 3.000
IN6 C7 C4 C3 120.000 3.000
IN6 C7 C4 C5 120.000 3.000
IN6 C3 C4 C5 120.000 3.000
IN6 C4 C3 H3 120.000 3.000
IN6 C4 C3 C2 120.000 3.000
IN6 H3 C3 C2 120.000 3.000
IN6 C3 C2 H2 120.000 3.000
IN6 C3 C2 C1 120.000 3.000
IN6 H2 C2 C1 120.000 3.000
IN6 C4 C5 H5 120.000 3.000
IN6 C4 C5 C6 120.000 3.000
IN6 H5 C5 C6 120.000 3.000
IN6 C5 C6 H6 120.000 3.000
IN6 C5 C6 C1 120.000 3.000
IN6 H6 C6 C1 120.000 3.000
IN6 C6 C1 H1 120.000 3.000
IN6 C6 C1 C2 120.000 3.000
IN6 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
IN6 var_1 "OI'" "CH'" "CB'" "NO'" 0.007 20.000 3
IN6 var_2 "CH'" "CB'" "CC'" "CE'" 175.429 20.000 3
IN6 var_3 "CB'" "CC'" "CE'" "CF'" 173.935 20.000 3
IN6 var_4 "CC'" "CE'" "CG'" H16A -54.402 20.000 3
IN6 var_5 "CC'" "CE'" "CF'" H15A -179.905 20.000 3
IN6 var_6 "CH'" "CB'" "NO'" "C9'" -132.048 20.000 3
IN6 CONST_1 "CB'" "NO'" "C9'" "O8'" 180.000 0.000 0
IN6 var_7 "NO'" "C9'" "O8'" "C7'" -179.942 20.000 1
IN6 var_8 "C9'" "O8'" "C7'" "C4'" -179.985 20.000 1
IN6 var_9 "O8'" "C7'" "C4'" "C5'" -90.306 20.000 2
IN6 CONST_2 "C7'" "C4'" "C3'" "C2'" 180.000 0.000 0
IN6 CONST_3 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
IN6 CONST_4 "C7'" "C4'" "C5'" "C6'" 180.000 0.000 0
IN6 CONST_5 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
IN6 CONST_6 "C5'" "C6'" "C1'" "C2'" 0.000 0.000 0
IN6 CONST_7 "C6'" "C1'" "C2'" "C3'" 0.000 0.000 0
IN6 CONST_8 "OI'" "CH'" "NJ'" "NK'" 0.000 0.000 0
IN6 var_10 "CH'" "NJ'" "NK'" C21 -179.916 20.000 1
IN6 CONST_9 "NJ'" "NK'" C21 C20 180.000 0.000 0
IN6 var_11 "NK'" C21 C20 N19 -0.276 20.000 1
IN6 CONST_10 C21 C20 C42 S18 180.000 0.000 0
IN6 CONST_11 C20 C42 S18 C17 0.000 0.000 0
IN6 CONST_12 C21 C20 N19 C17 180.000 0.000 0
IN6 CONST_13 C20 N19 C17 C11 180.000 0.000 0
IN6 CONST_14 N19 C17 S18 C42 0.000 0.000 0
IN6 var_12 N19 C17 C11 N24 120.308 20.000 1
IN6 var_13 C17 C11 C12 C14 178.408 20.000 3
IN6 var_14 C11 C12 C14 C15 174.280 20.000 3
IN6 var_15 C12 C14 C16 H161 -55.062 20.000 3
IN6 var_16 C12 C14 C15 H151 -59.990 20.000 3
IN6 var_17 C17 C11 N24 C9 -132.374 20.000 3
IN6 CONST_15 C11 N24 C9 O8 180.000 0.000 0
IN6 var_18 N24 C9 O8 C7 -179.994 20.000 1
IN6 var_19 C9 O8 C7 C4 179.937 20.000 1
IN6 var_20 O8 C7 C4 C5 -90.319 20.000 2
IN6 CONST_16 C7 C4 C3 C2 180.000 0.000 0
IN6 CONST_17 C4 C3 C2 C1 0.000 0.000 0
IN6 CONST_18 C7 C4 C5 C6 180.000 0.000 0
IN6 CONST_19 C4 C5 C6 C1 0.000 0.000 0
IN6 CONST_20 C5 C6 C1 C2 0.000 0.000 0
IN6 CONST_21 C6 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
IN6 chir_01 C11 C12 C17 N24 negativ
IN6 chir_02 C14 C12 C15 C16 negativ
IN6 chir_03 "CB'" "CC'" "CH'" "NO'" negativ
IN6 chir_04 "CE'" "CC'" "CF'" "CG'" 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
IN6 plan-1 C1 0.020
IN6 plan-1 C2 0.020
IN6 plan-1 C6 0.020
IN6 plan-1 H1 0.020
IN6 plan-1 C3 0.020
IN6 plan-1 C4 0.020
IN6 plan-1 C5 0.020
IN6 plan-1 H2 0.020
IN6 plan-1 H3 0.020
IN6 plan-1 C7 0.020
IN6 plan-1 H5 0.020
IN6 plan-1 H6 0.020
IN6 plan-2 C9 0.020
IN6 plan-2 O8 0.020
IN6 plan-2 O10 0.020
IN6 plan-2 N24 0.020
IN6 plan-2 HN4 0.020
IN6 plan-3 C17 0.020
IN6 plan-3 C11 0.020
IN6 plan-3 S18 0.020
IN6 plan-3 N19 0.020
IN6 plan-3 C20 0.020
IN6 plan-3 C42 0.020
IN6 plan-3 C21 0.020
IN6 plan-3 H42 0.020
IN6 plan-4 N24 0.020
IN6 plan-4 C9 0.020
IN6 plan-4 C11 0.020
IN6 plan-4 HN4 0.020
IN6 plan-5 C21 0.020
IN6 plan-5 C20 0.020
IN6 plan-5 O22 0.020
IN6 plan-5 "NK'" 0.020
IN6 plan-5 HN0 0.020
IN6 plan-6 "C1'" 0.020
IN6 plan-6 "C2'" 0.020
IN6 plan-6 "C6'" 0.020
IN6 plan-6 "H1'" 0.020
IN6 plan-6 "C3'" 0.020
IN6 plan-6 "C4'" 0.020
IN6 plan-6 "C5'" 0.020
IN6 plan-6 "H2'" 0.020
IN6 plan-6 "H3'" 0.020
IN6 plan-6 "C7'" 0.020
IN6 plan-6 "H5'" 0.020
IN6 plan-6 "H6'" 0.020
IN6 plan-7 "C9'" 0.020
IN6 plan-7 "O8'" 0.020
IN6 plan-7 "OA'" 0.020
IN6 plan-7 "NO'" 0.020
IN6 plan-7 HN2 0.020
IN6 plan-8 "CH'" 0.020
IN6 plan-8 "CB'" 0.020
IN6 plan-8 "OI'" 0.020
IN6 plan-8 "NJ'" 0.020
IN6 plan-8 HN9 0.020
IN6 plan-9 "NJ'" 0.020
IN6 plan-9 "CH'" 0.020
IN6 plan-9 "NK'" 0.020
IN6 plan-9 HN9 0.020
IN6 plan-9 HN0 0.020
IN6 plan-10 "NK'" 0.020
IN6 plan-10 C21 0.020
IN6 plan-10 "NJ'" 0.020
IN6 plan-10 HN0 0.020
IN6 plan-10 HN9 0.020
IN6 plan-11 "NO'" 0.020
IN6 plan-11 "C9'" 0.020
IN6 plan-11 "CB'" 0.020
IN6 plan-11 HN2 0.020
# ------------------------------------------------------
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