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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
INN INN '"3,N(D,L-[2-(HYDROXYAMINO-CARBONYL)M' non-polymer 66 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_INN
#
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
INN O3 O O 0.000 0.000 0.000 0.000
INN C13 C C 0.000 -0.112 -0.205 -1.190
INN N3 N NH1 0.000 0.983 -0.437 -1.940
INN HN3 H H 0.000 0.889 -0.607 -2.931
INN C14 C CH2 0.000 2.309 -0.443 -1.318
INN H141 H H 0.000 2.346 -1.217 -0.548
INN H142 H H 0.000 2.501 0.531 -0.862
INN C15 C CH2 0.000 3.370 -0.728 -2.383
INN H151 H H 0.000 3.331 0.046 -3.152
INN H152 H H 0.000 3.176 -1.702 -2.838
INN N4 N NH2 0.000 4.700 -0.734 -1.759
INN HN42 H H 0.000 4.800 -0.564 -0.765
INN HN41 H H 0.000 5.527 -0.908 -2.319
INN C11 C CH1 0.000 -1.478 -0.199 -1.830
INN H11 H H 0.000 -1.672 -1.179 -2.287
INN C12 C CH3 0.000 -1.531 0.886 -2.907
INN H123 H H 0.000 -0.796 0.689 -3.644
INN H122 H H 0.000 -2.489 0.891 -3.358
INN H121 H H 0.000 -1.343 1.831 -2.467
INN N2 N NH1 0.000 -2.493 0.075 -0.811
INN HN2 H H 0.000 -2.263 0.645 -0.010
INN C10 C C 0.000 -3.734 -0.433 -0.943
INN O2 O O 0.000 -3.986 -1.189 -1.857
INN C5 C CH1 0.000 -4.810 -0.064 0.047
INN H5 H H 0.000 -4.657 0.970 0.385
INN C6 C CT 0.000 -4.742 -1.009 1.248
INN C7 C CH3 0.000 -5.897 -0.701 2.203
INN H73 H H 0.000 -5.851 -1.355 3.036
INN H72 H H 0.000 -5.822 0.301 2.537
INN H71 H H 0.000 -6.819 -0.837 1.699
INN C9 C CH3 0.000 -3.412 -0.813 1.978
INN H93 H H 0.000 -3.366 0.169 2.374
INN H92 H H 0.000 -3.334 -1.515 2.768
INN H91 H H 0.000 -2.611 -0.956 1.300
INN C8 C CH3 0.000 -4.851 -2.456 0.765
INN H83 H H 0.000 -5.771 -2.593 0.260
INN H82 H H 0.000 -4.051 -2.670 0.104
INN H81 H H 0.000 -4.805 -3.111 1.596
INN N1 N NH1 0.000 -6.121 -0.179 -0.593
INN HN1 H H 0.000 -6.295 -0.919 -1.259
INN C4 C C 0.000 -7.097 0.701 -0.294
INN O1 O O 0.000 -6.858 1.648 0.426
INN CA C CH1 0.000 -8.482 0.511 -0.856
INN HA H H 0.000 -8.840 -0.499 -0.615
INN CB C CH2 0.000 -8.444 0.690 -2.375
INN HB1 H H 0.000 -7.427 0.932 -2.687
INN HB2 H H 0.000 -9.115 1.503 -2.662
INN C1 C CH1 0.000 -8.893 -0.606 -3.051
INN H1 H H 0.000 -9.872 -0.908 -2.653
INN C3 C CH3 0.000 -7.868 -1.707 -2.773
INN H33 H H 0.000 -7.746 -1.821 -1.727
INN H32 H H 0.000 -8.207 -2.620 -3.189
INN H31 H H 0.000 -6.939 -1.445 -3.209
INN C2 C CH3 0.000 -9.003 -0.382 -4.561
INN H23 H H 0.000 -9.712 0.381 -4.755
INN H22 H H 0.000 -8.059 -0.091 -4.946
INN H21 H H 0.000 -9.313 -1.279 -5.031
INN C0 C CH2 0.000 -9.427 1.547 -0.244
INN H01 H H 0.000 -9.070 2.551 -0.483
INN H02 H H 0.000 -9.452 1.420 0.841
INN C C C 0.000 -10.812 1.357 -0.806
INN O O O 0.000 -11.023 0.481 -1.615
INN N N NH1 0.000 -11.816 2.163 -0.408
INN HN H H 0.000 -11.640 2.894 0.266
INN O4 O OH1 0.000 -13.119 1.984 -0.934
INN HO4 H H 0.000 -13.847 2.562 -0.651
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
INN O3 n/a C13 START
INN C13 O3 C11 .
INN N3 C13 C14 .
INN HN3 N3 . .
INN C14 N3 C15 .
INN H141 C14 . .
INN H142 C14 . .
INN C15 C14 N4 .
INN H151 C15 . .
INN H152 C15 . .
INN N4 C15 HN41 .
INN HN42 N4 . .
INN HN41 N4 . .
INN C11 C13 N2 .
INN H11 C11 . .
INN C12 C11 H121 .
INN H123 C12 . .
INN H122 C12 . .
INN H121 C12 . .
INN N2 C11 C10 .
INN HN2 N2 . .
INN C10 N2 C5 .
INN O2 C10 . .
INN C5 C10 N1 .
INN H5 C5 . .
INN C6 C5 C8 .
INN C7 C6 H71 .
INN H73 C7 . .
INN H72 C7 . .
INN H71 C7 . .
INN C9 C6 H91 .
INN H93 C9 . .
INN H92 C9 . .
INN H91 C9 . .
INN C8 C6 H81 .
INN H83 C8 . .
INN H82 C8 . .
INN H81 C8 . .
INN N1 C5 C4 .
INN HN1 N1 . .
INN C4 N1 CA .
INN O1 C4 . .
INN CA C4 C0 .
INN HA CA . .
INN CB CA C1 .
INN HB1 CB . .
INN HB2 CB . .
INN C1 CB C2 .
INN H1 C1 . .
INN C3 C1 H31 .
INN H33 C3 . .
INN H32 C3 . .
INN H31 C3 . .
INN C2 C1 H21 .
INN H23 C2 . .
INN H22 C2 . .
INN H21 C2 . .
INN C0 CA C .
INN H01 C0 . .
INN H02 C0 . .
INN C C0 N .
INN O C . .
INN N C O4 .
INN HN N . .
INN O4 N HO4 .
INN HO4 O4 . END
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
INN C4 N1 single 1.330 0.020
INN N1 C5 single 1.450 0.020
INN HN1 N1 single 1.010 0.020
INN C2 C1 single 1.524 0.020
INN H21 C2 single 1.059 0.020
INN H22 C2 single 1.059 0.020
INN H23 C2 single 1.059 0.020
INN O2 C10 double 1.220 0.020
INN N3 C13 single 1.330 0.020
INN C14 N3 single 1.450 0.020
INN HN3 N3 single 1.010 0.020
INN CA C4 single 1.500 0.020
INN O1 C4 double 1.220 0.020
INN O4 N single 1.392 0.020
INN HO4 O4 single 0.967 0.020
INN C6 C5 single 1.524 0.020
INN C5 C10 single 1.500 0.020
INN H5 C5 single 1.099 0.020
INN C8 C6 single 1.524 0.020
INN C9 C6 single 1.524 0.020
INN C7 C6 single 1.524 0.020
INN H81 C8 single 1.059 0.020
INN H82 C8 single 1.059 0.020
INN H83 C8 single 1.059 0.020
INN H91 C9 single 1.059 0.020
INN H92 C9 single 1.059 0.020
INN H93 C9 single 1.059 0.020
INN C10 N2 single 1.330 0.020
INN C12 C11 single 1.524 0.020
INN N2 C11 single 1.450 0.020
INN C11 C13 single 1.500 0.020
INN H11 C11 single 1.099 0.020
INN H121 C12 single 1.059 0.020
INN H122 C12 single 1.059 0.020
INN H123 C12 single 1.059 0.020
INN N C single 1.330 0.020
INN HN N single 1.010 0.020
INN O C double 1.220 0.020
INN C C0 single 1.510 0.020
INN C0 CA single 1.524 0.020
INN H01 C0 single 1.092 0.020
INN H02 C0 single 1.092 0.020
INN CB CA single 1.524 0.020
INN HA CA single 1.099 0.020
INN C1 CB single 1.524 0.020
INN HB1 CB single 1.092 0.020
INN HB2 CB single 1.092 0.020
INN C3 C1 single 1.524 0.020
INN H1 C1 single 1.099 0.020
INN H31 C3 single 1.059 0.020
INN H32 C3 single 1.059 0.020
INN H33 C3 single 1.059 0.020
INN H71 C7 single 1.059 0.020
INN H72 C7 single 1.059 0.020
INN H73 C7 single 1.059 0.020
INN HN2 N2 single 1.010 0.020
INN C13 O3 double 1.220 0.020
INN C15 C14 single 1.524 0.020
INN H141 C14 single 1.092 0.020
INN H142 C14 single 1.092 0.020
INN N4 C15 single 1.450 0.020
INN H151 C15 single 1.092 0.020
INN H152 C15 single 1.092 0.020
INN HN41 N4 single 1.010 0.020
INN HN42 N4 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
INN O3 C13 N3 123.000 3.000
INN O3 C13 C11 120.500 3.000
INN N3 C13 C11 116.500 3.000
INN C13 N3 HN3 120.000 3.000
INN C13 N3 C14 121.500 3.000
INN HN3 N3 C14 118.500 3.000
INN N3 C14 H141 109.470 3.000
INN N3 C14 H142 109.470 3.000
INN N3 C14 C15 112.000 3.000
INN H141 C14 H142 107.900 3.000
INN H141 C14 C15 109.470 3.000
INN H142 C14 C15 109.470 3.000
INN C14 C15 H151 109.470 3.000
INN C14 C15 H152 109.470 3.000
INN C14 C15 N4 109.470 3.000
INN H151 C15 H152 107.900 3.000
INN H151 C15 N4 109.470 3.000
INN H152 C15 N4 109.470 3.000
INN C15 N4 HN42 120.000 3.000
INN C15 N4 HN41 120.000 3.000
INN HN42 N4 HN41 120.000 3.000
INN C13 C11 H11 108.810 3.000
INN C13 C11 C12 109.470 3.000
INN C13 C11 N2 111.600 3.000
INN H11 C11 C12 108.340 3.000
INN H11 C11 N2 108.550 3.000
INN C12 C11 N2 110.000 3.000
INN C11 C12 H123 109.470 3.000
INN C11 C12 H122 109.470 3.000
INN C11 C12 H121 109.470 3.000
INN H123 C12 H122 109.470 3.000
INN H123 C12 H121 109.470 3.000
INN H122 C12 H121 109.470 3.000
INN C11 N2 HN2 118.500 3.000
INN C11 N2 C10 121.500 3.000
INN HN2 N2 C10 120.000 3.000
INN N2 C10 O2 123.000 3.000
INN N2 C10 C5 116.500 3.000
INN O2 C10 C5 120.500 3.000
INN C10 C5 H5 108.810 3.000
INN C10 C5 C6 109.470 3.000
INN C10 C5 N1 111.600 3.000
INN H5 C5 C6 108.340 3.000
INN H5 C5 N1 108.550 3.000
INN C6 C5 N1 110.000 3.000
INN C5 C6 C7 111.000 3.000
INN C5 C6 C9 111.000 3.000
INN C5 C6 C8 111.000 3.000
INN C7 C6 C9 111.000 3.000
INN C7 C6 C8 111.000 3.000
INN C9 C6 C8 111.000 3.000
INN C6 C7 H73 109.470 3.000
INN C6 C7 H72 109.470 3.000
INN C6 C7 H71 109.470 3.000
INN H73 C7 H72 109.470 3.000
INN H73 C7 H71 109.470 3.000
INN H72 C7 H71 109.470 3.000
INN C6 C9 H93 109.470 3.000
INN C6 C9 H92 109.470 3.000
INN C6 C9 H91 109.470 3.000
INN H93 C9 H92 109.470 3.000
INN H93 C9 H91 109.470 3.000
INN H92 C9 H91 109.470 3.000
INN C6 C8 H83 109.470 3.000
INN C6 C8 H82 109.470 3.000
INN C6 C8 H81 109.470 3.000
INN H83 C8 H82 109.470 3.000
INN H83 C8 H81 109.470 3.000
INN H82 C8 H81 109.470 3.000
INN C5 N1 HN1 118.500 3.000
INN C5 N1 C4 121.500 3.000
INN HN1 N1 C4 120.000 3.000
INN N1 C4 O1 123.000 3.000
INN N1 C4 CA 116.500 3.000
INN O1 C4 CA 120.500 3.000
INN C4 CA HA 108.810 3.000
INN C4 CA CB 109.470 3.000
INN C4 CA C0 109.470 3.000
INN HA CA CB 108.340 3.000
INN HA CA C0 108.340 3.000
INN CB CA C0 109.470 3.000
INN CA CB HB1 109.470 3.000
INN CA CB HB2 109.470 3.000
INN CA CB C1 111.000 3.000
INN HB1 CB HB2 107.900 3.000
INN HB1 CB C1 109.470 3.000
INN HB2 CB C1 109.470 3.000
INN CB C1 H1 108.340 3.000
INN CB C1 C3 111.000 3.000
INN CB C1 C2 111.000 3.000
INN H1 C1 C3 108.340 3.000
INN H1 C1 C2 108.340 3.000
INN C3 C1 C2 111.000 3.000
INN C1 C3 H33 109.470 3.000
INN C1 C3 H32 109.470 3.000
INN C1 C3 H31 109.470 3.000
INN H33 C3 H32 109.470 3.000
INN H33 C3 H31 109.470 3.000
INN H32 C3 H31 109.470 3.000
INN C1 C2 H23 109.470 3.000
INN C1 C2 H22 109.470 3.000
INN C1 C2 H21 109.470 3.000
INN H23 C2 H22 109.470 3.000
INN H23 C2 H21 109.470 3.000
INN H22 C2 H21 109.470 3.000
INN CA C0 H01 109.470 3.000
INN CA C0 H02 109.470 3.000
INN CA C0 C 109.470 3.000
INN H01 C0 H02 107.900 3.000
INN H01 C0 C 109.470 3.000
INN H02 C0 C 109.470 3.000
INN C0 C O 120.500 3.000
INN C0 C N 116.500 3.000
INN O C N 123.000 3.000
INN C N HN 120.000 3.000
INN C N O4 120.000 3.000
INN HN N O4 120.200 3.000
INN N O4 HO4 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
INN CONST_1 O3 C13 N3 C14 0.000 0.000 0
INN var_1 C13 N3 C14 C15 -179.993 20.000 3
INN var_2 N3 C14 C15 N4 -179.988 20.000 3
INN var_3 C14 C15 N4 HN41 179.977 20.000 1
INN var_4 O3 C13 C11 N2 -0.039 20.000 3
INN var_5 C13 C11 C12 H121 -60.023 20.000 3
INN var_6 C13 C11 N2 C10 -150.027 20.000 3
INN CONST_2 C11 N2 C10 C5 180.000 0.000 0
INN var_7 N2 C10 C5 N1 153.576 20.000 3
INN var_8 C10 C5 C6 C8 -55.820 20.000 1
INN var_9 C5 C6 C7 H71 60.003 20.000 1
INN var_10 C5 C6 C9 H91 -55.906 20.000 1
INN var_11 C5 C6 C8 H81 -179.962 20.000 1
INN var_12 C10 C5 N1 C4 -143.366 20.000 3
INN CONST_3 C5 N1 C4 CA 180.000 0.000 0
INN var_13 N1 C4 CA C0 173.709 20.000 3
INN var_14 C4 CA CB C1 118.944 20.000 3
INN var_15 CA CB C1 C2 173.855 20.000 3
INN var_16 CB C1 C3 H31 -63.499 20.000 3
INN var_17 CB C1 C2 H21 -179.997 20.000 3
INN var_18 C4 CA C0 C 180.000 20.000 3
INN var_19 CA C0 C N -179.985 20.000 3
INN CONST_4 C0 C N O4 180.000 0.000 0
INN var_20 C N O4 HO4 -179.971 20.000 1
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
INN chir_01 C5 N1 C6 C10 negativ
INN chir_02 C6 C5 C8 C9 negativ
INN chir_03 C11 C12 N2 C13 positiv
INN chir_04 CA C4 C0 CB negativ
INN chir_05 C1 C2 CB C3 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
INN plan-1 N1 0.020
INN plan-1 C4 0.020
INN plan-1 C5 0.020
INN plan-1 HN1 0.020
INN plan-2 N3 0.020
INN plan-2 C13 0.020
INN plan-2 C14 0.020
INN plan-2 HN3 0.020
INN plan-3 C4 0.020
INN plan-3 N1 0.020
INN plan-3 CA 0.020
INN plan-3 O1 0.020
INN plan-3 HN1 0.020
INN plan-4 C10 0.020
INN plan-4 O2 0.020
INN plan-4 C5 0.020
INN plan-4 N2 0.020
INN plan-4 HN2 0.020
INN plan-5 N 0.020
INN plan-5 O4 0.020
INN plan-5 C 0.020
INN plan-5 HN 0.020
INN plan-6 C 0.020
INN plan-6 N 0.020
INN plan-6 O 0.020
INN plan-6 C0 0.020
INN plan-6 HN 0.020
INN plan-7 N2 0.020
INN plan-7 C10 0.020
INN plan-7 C11 0.020
INN plan-7 HN2 0.020
INN plan-8 C13 0.020
INN plan-8 N3 0.020
INN plan-8 C11 0.020
INN plan-8 O3 0.020
INN plan-8 HN3 0.020
INN plan-9 N4 0.020
INN plan-9 C15 0.020
INN plan-9 HN41 0.020
INN plan-9 HN42 0.020
# ------------------------------------------------------
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