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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
IGN IGN '"{[(1R)-2-((2S)-2-{[(3-{[AMINO(IMINO' non-polymer 68 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IGN
#
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
IGN O25 O OC -0.500 0.000 0.000 0.000
IGN C23 C C 0.000 -0.748 0.712 0.705
IGN O24 O OC -0.500 -0.355 1.830 1.105
IGN C22 C CH2 0.000 -2.126 0.222 1.074
IGN H221 H H 0.000 -2.042 -0.711 1.635
IGN H222 H H 0.000 -2.705 0.048 0.164
IGN N21 N NH1 0.000 -2.800 1.233 1.899
IGN H211 H H 0.000 -2.440 2.143 2.152
IGN C33 C CH1 0.000 -4.098 0.665 2.286
IGN H331 H H 0.000 -4.582 1.324 3.021
IGN C34 C CH2 0.000 -3.886 -0.718 2.903
IGN H341 H H 0.000 -3.344 -1.351 2.197
IGN H342 H H 0.000 -4.855 -1.169 3.125
IGN C52 C CH1 0.000 -3.076 -0.581 4.194
IGN H521 H H 0.000 -2.150 -0.026 3.988
IGN C53 C CH2 0.000 -2.728 -1.973 4.727
IGN H531 H H 0.000 -2.140 -2.511 3.981
IGN H532 H H 0.000 -3.649 -2.524 4.930
IGN C54 C CH2 0.000 -1.918 -1.836 6.018
IGN H541 H H 0.000 -0.998 -1.286 5.813
IGN H542 H H 0.000 -1.669 -2.830 6.397
IGN C55 C CH2 0.000 -2.744 -1.082 7.061
IGN H551 H H 0.000 -2.166 -0.985 7.982
IGN H552 H H 0.000 -3.663 -1.635 7.266
IGN C56 C CH2 0.000 -3.092 0.309 6.528
IGN H561 H H 0.000 -2.172 0.860 6.325
IGN H562 H H 0.000 -3.680 0.847 7.274
IGN C51 C CH2 0.000 -3.902 0.172 5.237
IGN H512 H H 0.000 -4.152 1.166 4.858
IGN H511 H H 0.000 -4.822 -0.379 5.442
IGN C32 C C 0.000 -4.975 0.542 1.067
IGN O31 O O 0.000 -4.519 0.773 -0.033
IGN N11 N N 0.000 -6.264 0.177 1.199
IGN C16 C CH2 0.000 -6.798 -0.228 2.508
IGN H161 H H 0.000 -6.044 -0.061 3.280
IGN H162 H H 0.000 -7.066 -1.286 2.485
IGN C15 C CH2 0.000 -8.042 0.610 2.817
IGN H151 H H 0.000 -7.755 1.657 2.936
IGN H152 H H 0.000 -8.502 0.252 3.740
IGN C14 C CH2 0.000 -9.040 0.481 1.664
IGN H141 H H 0.000 -9.937 1.059 1.895
IGN H142 H H 0.000 -9.309 -0.569 1.533
IGN C13 C CH2 0.000 -8.406 1.012 0.377
IGN H131 H H 0.000 -8.117 2.056 0.516
IGN H132 H H 0.000 -9.127 0.941 -0.440
IGN C12 C CH1 0.000 -7.167 0.178 0.040
IGN H121 H H 0.000 -7.469 -0.853 -0.193
IGN C1 C C 0.000 -6.460 0.779 -1.148
IGN O2 O O 0.000 -6.162 1.954 -1.145
IGN N3 N NH1 0.000 -6.162 0.012 -2.215
IGN H31 H H 0.000 -6.412 -0.967 -2.218
IGN C4 C CH2 0.000 -5.476 0.594 -3.369
IGN H41 H H 0.000 -4.511 0.996 -3.053
IGN H42 H H 0.000 -6.086 1.400 -3.785
IGN C5 C CH2 0.000 -5.258 -0.483 -4.432
IGN H51 H H 0.000 -6.224 -0.884 -4.745
IGN H52 H H 0.000 -4.649 -1.287 -4.014
IGN C6 C CH2 0.000 -4.542 0.126 -5.639
IGN H61 H H 0.000 -3.577 0.529 -5.323
IGN H62 H H 0.000 -5.152 0.931 -6.055
IGN N7 N NH1 0.000 -4.333 -0.905 -6.657
IGN H71 H H 0.000 -4.651 -1.849 -6.492
IGN C8 C C 0.000 -3.703 -0.589 -7.837
IGN N10 N NH2 0.000 -3.508 -1.558 -8.793
IGN H102 H H 0.000 -3.824 -2.514 -8.638
IGN H101 H H 0.000 -3.043 -1.338 -9.671
IGN N9 N N 0.000 -3.293 0.628 -8.051
IGN H91 H H 0.000 -3.424 1.315 -7.392
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
IGN O25 n/a C23 START
IGN C23 O25 C22 .
IGN O24 C23 . .
IGN C22 C23 N21 .
IGN H221 C22 . .
IGN H222 C22 . .
IGN N21 C22 C33 .
IGN H211 N21 . .
IGN C33 N21 C32 .
IGN H331 C33 . .
IGN C34 C33 C52 .
IGN H341 C34 . .
IGN H342 C34 . .
IGN C52 C34 C53 .
IGN H521 C52 . .
IGN C53 C52 C54 .
IGN H531 C53 . .
IGN H532 C53 . .
IGN C54 C53 C55 .
IGN H541 C54 . .
IGN H542 C54 . .
IGN C55 C54 C56 .
IGN H551 C55 . .
IGN H552 C55 . .
IGN C56 C55 C51 .
IGN H561 C56 . .
IGN H562 C56 . .
IGN C51 C56 H511 .
IGN H512 C51 . .
IGN H511 C51 . .
IGN C32 C33 N11 .
IGN O31 C32 . .
IGN N11 C32 C16 .
IGN C16 N11 C15 .
IGN H161 C16 . .
IGN H162 C16 . .
IGN C15 C16 C14 .
IGN H151 C15 . .
IGN H152 C15 . .
IGN C14 C15 C13 .
IGN H141 C14 . .
IGN H142 C14 . .
IGN C13 C14 C12 .
IGN H131 C13 . .
IGN H132 C13 . .
IGN C12 C13 C1 .
IGN H121 C12 . .
IGN C1 C12 N3 .
IGN O2 C1 . .
IGN N3 C1 C4 .
IGN H31 N3 . .
IGN C4 N3 C5 .
IGN H41 C4 . .
IGN H42 C4 . .
IGN C5 C4 C6 .
IGN H51 C5 . .
IGN H52 C5 . .
IGN C6 C5 N7 .
IGN H61 C6 . .
IGN H62 C6 . .
IGN N7 C6 C8 .
IGN H71 N7 . .
IGN C8 N7 N9 .
IGN N10 C8 H101 .
IGN H102 N10 . .
IGN H101 N10 . .
IGN N9 C8 H91 .
IGN H91 N9 . END
IGN N11 C12 . ADD
IGN C51 C52 . 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
IGN O2 C1 double 1.220 0.020
IGN N3 C1 single 1.330 0.020
IGN C1 C12 single 1.500 0.020
IGN C4 N3 single 1.450 0.020
IGN H31 N3 single 1.010 0.020
IGN C5 C4 single 1.524 0.020
IGN H41 C4 single 1.092 0.020
IGN H42 C4 single 1.092 0.020
IGN C6 C5 single 1.524 0.020
IGN H51 C5 single 1.092 0.020
IGN H52 C5 single 1.092 0.020
IGN N7 C6 single 1.450 0.020
IGN H61 C6 single 1.092 0.020
IGN H62 C6 single 1.092 0.020
IGN C8 N7 single 1.330 0.020
IGN H71 N7 single 1.010 0.020
IGN N9 C8 double 1.260 0.020
IGN N10 C8 single 1.332 0.020
IGN H91 N9 single 0.954 0.020
IGN H101 N10 single 1.010 0.020
IGN H102 N10 single 1.010 0.020
IGN N11 C12 single 1.455 0.020
IGN C16 N11 single 1.455 0.020
IGN N11 C32 single 1.330 0.020
IGN C12 C13 single 1.524 0.020
IGN H121 C12 single 1.099 0.020
IGN C13 C14 single 1.524 0.020
IGN H131 C13 single 1.092 0.020
IGN H132 C13 single 1.092 0.020
IGN C14 C15 single 1.524 0.020
IGN H141 C14 single 1.092 0.020
IGN H142 C14 single 1.092 0.020
IGN C15 C16 single 1.524 0.020
IGN H151 C15 single 1.092 0.020
IGN H152 C15 single 1.092 0.020
IGN H161 C16 single 1.092 0.020
IGN H162 C16 single 1.092 0.020
IGN O31 C32 double 1.220 0.020
IGN C32 C33 single 1.500 0.020
IGN C34 C33 single 1.524 0.020
IGN C33 N21 single 1.450 0.020
IGN H331 C33 single 1.099 0.020
IGN C52 C34 single 1.524 0.020
IGN H341 C34 single 1.092 0.020
IGN H342 C34 single 1.092 0.020
IGN C51 C52 single 1.524 0.020
IGN C51 C56 single 1.524 0.020
IGN H511 C51 single 1.092 0.020
IGN H512 C51 single 1.092 0.020
IGN C53 C52 single 1.524 0.020
IGN H521 C52 single 1.099 0.020
IGN C54 C53 single 1.524 0.020
IGN H531 C53 single 1.092 0.020
IGN H532 C53 single 1.092 0.020
IGN C55 C54 single 1.524 0.020
IGN H541 C54 single 1.092 0.020
IGN H542 C54 single 1.092 0.020
IGN C56 C55 single 1.524 0.020
IGN H551 C55 single 1.092 0.020
IGN H552 C55 single 1.092 0.020
IGN H561 C56 single 1.092 0.020
IGN H562 C56 single 1.092 0.020
IGN N21 C22 single 1.450 0.020
IGN H211 N21 single 1.010 0.020
IGN C22 C23 single 1.510 0.020
IGN H221 C22 single 1.092 0.020
IGN H222 C22 single 1.092 0.020
IGN O24 C23 deloc 1.250 0.020
IGN C23 O25 deloc 1.250 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
IGN O25 C23 O24 123.000 3.000
IGN O25 C23 C22 118.500 3.000
IGN O24 C23 C22 118.500 3.000
IGN C23 C22 H221 109.470 3.000
IGN C23 C22 H222 109.470 3.000
IGN C23 C22 N21 111.600 3.000
IGN H221 C22 H222 107.900 3.000
IGN H221 C22 N21 109.470 3.000
IGN H222 C22 N21 109.470 3.000
IGN C22 N21 H211 118.500 3.000
IGN C22 N21 C33 120.000 3.000
IGN H211 N21 C33 118.500 3.000
IGN N21 C33 H331 108.550 3.000
IGN N21 C33 C34 110.000 3.000
IGN N21 C33 C32 111.600 3.000
IGN H331 C33 C34 108.340 3.000
IGN H331 C33 C32 108.810 3.000
IGN C34 C33 C32 109.470 3.000
IGN C33 C34 H341 109.470 3.000
IGN C33 C34 H342 109.470 3.000
IGN C33 C34 C52 111.000 3.000
IGN H341 C34 H342 107.900 3.000
IGN H341 C34 C52 109.470 3.000
IGN H342 C34 C52 109.470 3.000
IGN C34 C52 H521 108.340 3.000
IGN C34 C52 C53 109.470 3.000
IGN C34 C52 C51 109.470 3.000
IGN H521 C52 C53 108.340 3.000
IGN H521 C52 C51 108.340 3.000
IGN C53 C52 C51 109.470 3.000
IGN C52 C53 H531 109.470 3.000
IGN C52 C53 H532 109.470 3.000
IGN C52 C53 C54 111.000 3.000
IGN H531 C53 H532 107.900 3.000
IGN H531 C53 C54 109.470 3.000
IGN H532 C53 C54 109.470 3.000
IGN C53 C54 H541 109.470 3.000
IGN C53 C54 H542 109.470 3.000
IGN C53 C54 C55 111.000 3.000
IGN H541 C54 H542 107.900 3.000
IGN H541 C54 C55 109.470 3.000
IGN H542 C54 C55 109.470 3.000
IGN C54 C55 H551 109.470 3.000
IGN C54 C55 H552 109.470 3.000
IGN C54 C55 C56 111.000 3.000
IGN H551 C55 H552 107.900 3.000
IGN H551 C55 C56 109.470 3.000
IGN H552 C55 C56 109.470 3.000
IGN C55 C56 H561 109.470 3.000
IGN C55 C56 H562 109.470 3.000
IGN C55 C56 C51 111.000 3.000
IGN H561 C56 H562 107.900 3.000
IGN H561 C56 C51 109.470 3.000
IGN H562 C56 C51 109.470 3.000
IGN C56 C51 H512 109.470 3.000
IGN C56 C51 H511 109.470 3.000
IGN C56 C51 C52 111.000 3.000
IGN H512 C51 H511 107.900 3.000
IGN H512 C51 C52 109.470 3.000
IGN H511 C51 C52 109.470 3.000
IGN C33 C32 O31 120.500 3.000
IGN C33 C32 N11 116.500 3.000
IGN O31 C32 N11 123.000 3.000
IGN C32 N11 C16 127.000 3.000
IGN C32 N11 C12 121.000 3.000
IGN C16 N11 C12 112.000 3.000
IGN N11 C16 H161 109.470 3.000
IGN N11 C16 H162 109.470 3.000
IGN N11 C16 C15 105.000 3.000
IGN H161 C16 H162 107.900 3.000
IGN H161 C16 C15 109.470 3.000
IGN H162 C16 C15 109.470 3.000
IGN C16 C15 H151 109.470 3.000
IGN C16 C15 H152 109.470 3.000
IGN C16 C15 C14 111.000 3.000
IGN H151 C15 H152 107.900 3.000
IGN H151 C15 C14 109.470 3.000
IGN H152 C15 C14 109.470 3.000
IGN C15 C14 H141 109.470 3.000
IGN C15 C14 H142 109.470 3.000
IGN C15 C14 C13 111.000 3.000
IGN H141 C14 H142 107.900 3.000
IGN H141 C14 C13 109.470 3.000
IGN H142 C14 C13 109.470 3.000
IGN C14 C13 H131 109.470 3.000
IGN C14 C13 H132 109.470 3.000
IGN C14 C13 C12 111.000 3.000
IGN H131 C13 H132 107.900 3.000
IGN H131 C13 C12 109.470 3.000
IGN H132 C13 C12 109.470 3.000
IGN C13 C12 H121 108.340 3.000
IGN C13 C12 C1 109.470 3.000
IGN C13 C12 N11 105.000 3.000
IGN H121 C12 C1 108.810 3.000
IGN H121 C12 N11 109.470 3.000
IGN C1 C12 N11 111.600 3.000
IGN C12 C1 O2 120.500 3.000
IGN C12 C1 N3 116.500 3.000
IGN O2 C1 N3 123.000 3.000
IGN C1 N3 H31 120.000 3.000
IGN C1 N3 C4 121.500 3.000
IGN H31 N3 C4 118.500 3.000
IGN N3 C4 H41 109.470 3.000
IGN N3 C4 H42 109.470 3.000
IGN N3 C4 C5 112.000 3.000
IGN H41 C4 H42 107.900 3.000
IGN H41 C4 C5 109.470 3.000
IGN H42 C4 C5 109.470 3.000
IGN C4 C5 H51 109.470 3.000
IGN C4 C5 H52 109.470 3.000
IGN C4 C5 C6 111.000 3.000
IGN H51 C5 H52 107.900 3.000
IGN H51 C5 C6 109.470 3.000
IGN H52 C5 C6 109.470 3.000
IGN C5 C6 H61 109.470 3.000
IGN C5 C6 H62 109.470 3.000
IGN C5 C6 N7 112.000 3.000
IGN H61 C6 H62 107.900 3.000
IGN H61 C6 N7 109.470 3.000
IGN H62 C6 N7 109.470 3.000
IGN C6 N7 H71 118.500 3.000
IGN C6 N7 C8 121.500 3.000
IGN H71 N7 C8 120.000 3.000
IGN N7 C8 N10 120.000 3.000
IGN N7 C8 N9 120.000 3.000
IGN N10 C8 N9 120.000 3.000
IGN C8 N10 H102 120.000 3.000
IGN C8 N10 H101 120.000 3.000
IGN H102 N10 H101 120.000 3.000
IGN C8 N9 H91 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
IGN var_1 O25 C23 C22 N21 -179.983 20.000 3
IGN var_2 C23 C22 N21 C33 -176.816 20.000 3
IGN var_3 C22 N21 C33 C32 -67.917 20.000 3
IGN var_4 N21 C33 C34 C52 63.905 20.000 3
IGN var_5 C33 C34 C52 C53 -173.686 20.000 3
IGN var_6 C34 C52 C53 C54 180.000 20.000 3
IGN var_7 C52 C53 C54 C55 60.000 20.000 3
IGN var_8 C53 C54 C55 C56 -60.000 20.000 3
IGN var_9 C54 C55 C56 C51 60.000 20.000 3
IGN var_10 C55 C56 C51 C52 -60.000 20.000 3
IGN var_11 C56 C51 C52 C34 180.000 20.000 3
IGN var_12 N21 C33 C32 N11 -173.031 20.000 3
IGN CONST_1 C33 C32 N11 C16 0.000 0.000 0
IGN var_13 C32 N11 C12 C13 -120.000 20.000 3
IGN var_14 C32 N11 C16 C15 120.000 20.000 1
IGN var_15 N11 C16 C15 C14 60.000 20.000 3
IGN var_16 C16 C15 C14 C13 -60.000 20.000 3
IGN var_17 C15 C14 C13 C12 60.000 20.000 3
IGN var_18 C14 C13 C12 C1 180.000 20.000 3
IGN var_19 C13 C12 C1 N3 -127.409 20.000 3
IGN CONST_2 C12 C1 N3 C4 180.000 0.000 0
IGN var_20 C1 N3 C4 C5 179.954 20.000 3
IGN var_21 N3 C4 C5 C6 179.964 20.000 3
IGN var_22 C4 C5 C6 N7 179.994 20.000 3
IGN var_23 C5 C6 N7 C8 -179.983 20.000 3
IGN CONST_3 C6 N7 C8 N9 0.000 0.000 0
IGN CONST_4 N7 C8 N10 H101 180.000 0.000 0
IGN CONST_5 N7 C8 N9 H91 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
IGN chir_01 C12 C1 N11 C13 negativ
IGN chir_02 C33 C32 C34 N21 negativ
IGN chir_03 C52 C34 C51 C53 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
IGN plan-1 C1 0.020
IGN plan-1 O2 0.020
IGN plan-1 N3 0.020
IGN plan-1 C12 0.020
IGN plan-1 H31 0.020
IGN plan-2 N3 0.020
IGN plan-2 C1 0.020
IGN plan-2 C4 0.020
IGN plan-2 H31 0.020
IGN plan-3 N7 0.020
IGN plan-3 C6 0.020
IGN plan-3 C8 0.020
IGN plan-3 H71 0.020
IGN plan-4 C8 0.020
IGN plan-4 N7 0.020
IGN plan-4 N9 0.020
IGN plan-4 N10 0.020
IGN plan-4 H91 0.020
IGN plan-4 H71 0.020
IGN plan-4 H102 0.020
IGN plan-4 H101 0.020
IGN plan-5 N10 0.020
IGN plan-5 C8 0.020
IGN plan-5 H101 0.020
IGN plan-5 H102 0.020
IGN plan-6 N11 0.020
IGN plan-6 C12 0.020
IGN plan-6 C16 0.020
IGN plan-6 C32 0.020
IGN plan-7 C32 0.020
IGN plan-7 N11 0.020
IGN plan-7 O31 0.020
IGN plan-7 C33 0.020
IGN plan-8 N21 0.020
IGN plan-8 C33 0.020
IGN plan-8 C22 0.020
IGN plan-8 H211 0.020
IGN plan-9 C23 0.020
IGN plan-9 C22 0.020
IGN plan-9 O24 0.020
IGN plan-9 O25 0.020
# ------------------------------------------------------
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