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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
ILA ILA 'N-[ISOLEUCINYL]-N'-[ADENOSYL]-DIAMIN' non-polymer 57 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ILA
#
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
ILA O2A O OS 0.000 0.000 0.000 0.000
ILA SA S ST 0.000 -0.617 1.146 -0.568
ILA O1A O OS 0.000 0.065 2.211 -1.218
ILA N3A N NH1 0.000 -1.480 1.847 0.659
ILA HNA H H 0.000 -1.350 2.826 0.873
ILA C C C 0.000 -2.354 1.113 1.372
ILA O O O 0.000 -2.510 -0.063 1.116
ILA CA C CH1 0.000 -3.140 1.749 2.488
ILA HA1 H H 0.000 -3.304 2.812 2.260
ILA CB C CH1 0.000 -2.358 1.625 3.799
ILA HB H H 0.000 -2.194 0.562 4.027
ILA CG1 C CH2 0.000 -3.156 2.272 4.932
ILA HG11 H H 0.000 -4.120 1.769 5.032
ILA HG12 H H 0.000 -3.320 3.328 4.705
ILA CD C CH3 0.000 -2.375 2.146 6.242
ILA HD3 H H 0.000 -2.215 1.122 6.465
ILA HD2 H H 0.000 -1.438 2.634 6.147
ILA HD1 H H 0.000 -2.925 2.595 7.030
ILA CG2 C CH3 0.000 -1.008 2.330 3.657
ILA HG23 H H 0.000 -0.466 2.243 4.563
ILA HG22 H H 0.000 -0.455 1.882 2.872
ILA HG21 H H 0.000 -1.164 3.355 3.437
ILA N N NH2 0.000 -4.436 1.072 2.625
ILA HN2 H H 0.000 -5.299 1.590 2.508
ILA HN1 H H 0.000 -4.476 0.081 2.836
ILA "N5'" N NH1 0.000 -1.706 0.570 -1.674
ILA HN5 H H 0.000 -1.729 -0.416 -1.894
ILA "C5'" C CH2 0.000 -2.637 1.489 -2.332
ILA H51 H H 0.000 -2.073 2.243 -2.884
ILA H52 H H 0.000 -3.257 1.979 -1.579
ILA "C4'" C CH1 0.000 -3.528 0.707 -3.298
ILA H4 H H 0.000 -2.908 0.201 -4.051
ILA "C3'" C CH1 0.000 -4.516 1.664 -3.991
ILA H3 H H 0.000 -4.399 2.685 -3.603
ILA "O3'" O OH1 0.000 -4.332 1.643 -5.409
ILA HO3 H H 0.000 -4.999 2.204 -5.828
ILA "C2'" C CH1 0.000 -5.912 1.099 -3.618
ILA "H2'" H H 0.000 -6.335 1.637 -2.759
ILA "O2'" O OH1 0.000 -6.798 1.149 -4.738
ILA HO2 H H 0.000 -6.991 2.071 -4.954
ILA "C1'" C CH1 0.000 -5.579 -0.367 -3.242
ILA H1 H H 0.000 -5.492 -0.987 -4.145
ILA "O4'" O O2 0.000 -4.304 -0.262 -2.573
ILA N9 N NR5 0.000 -6.592 -0.914 -2.338
ILA C8 C CR15 0.000 -6.613 -0.791 -0.980
ILA H8 H H 0.000 -5.870 -0.265 -0.393
ILA N7 N NRD5 0.000 -7.656 -1.397 -0.494
ILA C5 C CR56 0.000 -8.368 -1.949 -1.505
ILA C4 C CR56 0.000 -7.697 -1.641 -2.701
ILA C6 C CR6 0.000 -9.552 -2.703 -1.585
ILA N6 N NH2 0.000 -10.259 -3.032 -0.441
ILA H62 H H 0.000 -9.931 -2.732 0.472
ILA H61 H H 0.000 -11.114 -3.577 -0.502
ILA N1 N NRD6 0.000 -9.976 -3.093 -2.783
ILA C2 C CR16 0.000 -9.308 -2.783 -3.878
ILA H2 H H 0.000 -9.689 -3.120 -4.834
ILA N3 N NRD6 0.000 -8.195 -2.079 -3.852
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
ILA O2A n/a SA START
ILA SA O2A "N5'" .
ILA O1A SA . .
ILA N3A SA C .
ILA HNA N3A . .
ILA C N3A CA .
ILA O C . .
ILA CA C N .
ILA HA1 CA . .
ILA CB CA CG2 .
ILA HB CB . .
ILA CG1 CB CD .
ILA HG11 CG1 . .
ILA HG12 CG1 . .
ILA CD CG1 HD1 .
ILA HD3 CD . .
ILA HD2 CD . .
ILA HD1 CD . .
ILA CG2 CB HG21 .
ILA HG23 CG2 . .
ILA HG22 CG2 . .
ILA HG21 CG2 . .
ILA N CA HN1 .
ILA HN2 N . .
ILA HN1 N . .
ILA "N5'" SA "C5'" .
ILA HN5 "N5'" . .
ILA "C5'" "N5'" "C4'" .
ILA H51 "C5'" . .
ILA H52 "C5'" . .
ILA "C4'" "C5'" "C3'" .
ILA H4 "C4'" . .
ILA "C3'" "C4'" "C2'" .
ILA H3 "C3'" . .
ILA "O3'" "C3'" HO3 .
ILA HO3 "O3'" . .
ILA "C2'" "C3'" "C1'" .
ILA "H2'" "C2'" . .
ILA "O2'" "C2'" HO2 .
ILA HO2 "O2'" . .
ILA "C1'" "C2'" N9 .
ILA H1 "C1'" . .
ILA "O4'" "C1'" . .
ILA N9 "C1'" C8 .
ILA C8 N9 N7 .
ILA H8 C8 . .
ILA N7 C8 C5 .
ILA C5 N7 C6 .
ILA C4 C5 . .
ILA C6 C5 N1 .
ILA N6 C6 H61 .
ILA H62 N6 . .
ILA H61 N6 . .
ILA N1 C6 C2 .
ILA C2 N1 N3 .
ILA H2 C2 . .
ILA N3 C2 . END
ILA "C4'" "O4'" . ADD
ILA N9 C4 . ADD
ILA C4 N3 . 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
ILA N CA single 1.450 0.020
ILA HN1 N single 1.010 0.020
ILA HN2 N single 1.010 0.020
ILA CB CA single 1.524 0.020
ILA CA C single 1.500 0.020
ILA HA1 CA single 1.099 0.020
ILA CG2 CB single 1.524 0.020
ILA CG1 CB single 1.524 0.020
ILA HB CB single 1.099 0.020
ILA HG21 CG2 single 1.059 0.020
ILA HG22 CG2 single 1.059 0.020
ILA HG23 CG2 single 1.059 0.020
ILA CD CG1 single 1.513 0.020
ILA HG11 CG1 single 1.092 0.020
ILA HG12 CG1 single 1.092 0.020
ILA HD1 CD single 1.059 0.020
ILA HD2 CD single 1.059 0.020
ILA HD3 CD single 1.059 0.020
ILA O C double 1.220 0.020
ILA C N3A single 1.330 0.020
ILA O1A SA double 1.436 0.020
ILA SA O2A double 1.436 0.020
ILA N3A SA single 1.600 0.020
ILA "N5'" SA single 1.600 0.020
ILA HNA N3A single 1.010 0.020
ILA "C5'" "N5'" single 1.450 0.020
ILA HN5 "N5'" single 1.010 0.020
ILA "C4'" "C5'" single 1.524 0.020
ILA H51 "C5'" single 1.092 0.020
ILA H52 "C5'" single 1.092 0.020
ILA "C4'" "O4'" single 1.426 0.020
ILA "C3'" "C4'" single 1.524 0.020
ILA H4 "C4'" single 1.099 0.020
ILA "O4'" "C1'" single 1.426 0.020
ILA N9 "C1'" single 1.485 0.020
ILA "C1'" "C2'" single 1.524 0.020
ILA H1 "C1'" single 1.099 0.020
ILA N9 C4 single 1.337 0.020
ILA C8 N9 single 1.337 0.020
ILA C4 N3 double 1.355 0.020
ILA C4 C5 single 1.490 0.020
ILA N3 C2 single 1.337 0.020
ILA C2 N1 double 1.337 0.020
ILA H2 C2 single 1.083 0.020
ILA N1 C6 single 1.350 0.020
ILA N6 C6 single 1.355 0.020
ILA C6 C5 double 1.490 0.020
ILA H61 N6 single 1.010 0.020
ILA H62 N6 single 1.010 0.020
ILA C5 N7 single 1.350 0.020
ILA N7 C8 double 1.350 0.020
ILA H8 C8 single 1.083 0.020
ILA "O2'" "C2'" single 1.432 0.020
ILA "C2'" "C3'" single 1.524 0.020
ILA "H2'" "C2'" single 1.099 0.020
ILA HO2 "O2'" single 0.967 0.020
ILA "O3'" "C3'" single 1.432 0.020
ILA H3 "C3'" single 1.099 0.020
ILA HO3 "O3'" 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
ILA O2A SA O1A 109.500 3.000
ILA O2A SA N3A 109.500 3.000
ILA O2A SA "N5'" 109.500 3.000
ILA O1A SA N3A 109.500 3.000
ILA O1A SA "N5'" 109.500 3.000
ILA N3A SA "N5'" 109.500 3.000
ILA SA N3A HNA 120.000 3.000
ILA SA N3A C 120.000 3.000
ILA HNA N3A C 120.000 3.000
ILA N3A C O 123.000 3.000
ILA N3A C CA 116.500 3.000
ILA O C CA 120.500 3.000
ILA C CA HA1 108.810 3.000
ILA C CA CB 109.470 3.000
ILA C CA N 109.470 3.000
ILA HA1 CA CB 108.340 3.000
ILA HA1 CA N 109.470 3.000
ILA CB CA N 109.470 3.000
ILA CA CB HB 108.340 3.000
ILA CA CB CG1 111.000 3.000
ILA CA CB CG2 111.000 3.000
ILA HB CB CG1 108.340 3.000
ILA HB CB CG2 108.340 3.000
ILA CG1 CB CG2 111.000 3.000
ILA CB CG1 HG11 109.470 3.000
ILA CB CG1 HG12 109.470 3.000
ILA CB CG1 CD 111.000 3.000
ILA HG11 CG1 HG12 107.900 3.000
ILA HG11 CG1 CD 109.470 3.000
ILA HG12 CG1 CD 109.470 3.000
ILA CG1 CD HD3 109.470 3.000
ILA CG1 CD HD2 109.470 3.000
ILA CG1 CD HD1 109.470 3.000
ILA HD3 CD HD2 109.470 3.000
ILA HD3 CD HD1 109.470 3.000
ILA HD2 CD HD1 109.470 3.000
ILA CB CG2 HG23 109.470 3.000
ILA CB CG2 HG22 109.470 3.000
ILA CB CG2 HG21 109.470 3.000
ILA HG23 CG2 HG22 109.470 3.000
ILA HG23 CG2 HG21 109.470 3.000
ILA HG22 CG2 HG21 109.470 3.000
ILA CA N HN2 120.000 3.000
ILA CA N HN1 120.000 3.000
ILA HN2 N HN1 120.000 3.000
ILA SA "N5'" HN5 120.000 3.000
ILA SA "N5'" "C5'" 120.000 3.000
ILA HN5 "N5'" "C5'" 118.500 3.000
ILA "N5'" "C5'" H51 109.470 3.000
ILA "N5'" "C5'" H52 109.470 3.000
ILA "N5'" "C5'" "C4'" 110.000 3.000
ILA H51 "C5'" H52 107.900 3.000
ILA H51 "C5'" "C4'" 109.470 3.000
ILA H52 "C5'" "C4'" 109.470 3.000
ILA "C5'" "C4'" H4 108.340 3.000
ILA "C5'" "C4'" "C3'" 111.000 3.000
ILA "C5'" "C4'" "O4'" 109.470 3.000
ILA H4 "C4'" "C3'" 108.340 3.000
ILA H4 "C4'" "O4'" 109.470 3.000
ILA "C3'" "C4'" "O4'" 109.470 3.000
ILA "C4'" "C3'" H3 108.340 3.000
ILA "C4'" "C3'" "O3'" 109.470 3.000
ILA "C4'" "C3'" "C2'" 111.000 3.000
ILA H3 "C3'" "O3'" 109.470 3.000
ILA H3 "C3'" "C2'" 108.340 3.000
ILA "O3'" "C3'" "C2'" 109.470 3.000
ILA "C3'" "O3'" HO3 109.470 3.000
ILA "C3'" "C2'" "H2'" 108.340 3.000
ILA "C3'" "C2'" "O2'" 109.470 3.000
ILA "C3'" "C2'" "C1'" 111.000 3.000
ILA "H2'" "C2'" "O2'" 109.470 3.000
ILA "H2'" "C2'" "C1'" 108.340 3.000
ILA "O2'" "C2'" "C1'" 109.470 3.000
ILA "C2'" "O2'" HO2 109.470 3.000
ILA "C2'" "C1'" H1 108.340 3.000
ILA "C2'" "C1'" "O4'" 109.470 3.000
ILA "C2'" "C1'" N9 109.470 3.000
ILA H1 "C1'" "O4'" 109.470 3.000
ILA H1 "C1'" N9 109.470 3.000
ILA "O4'" "C1'" N9 109.470 3.000
ILA "C1'" "O4'" "C4'" 111.800 3.000
ILA "C1'" N9 C8 126.000 3.000
ILA "C1'" N9 C4 126.000 3.000
ILA C8 N9 C4 108.000 3.000
ILA N9 C8 H8 126.000 3.000
ILA N9 C8 N7 108.000 3.000
ILA H8 C8 N7 126.000 3.000
ILA C8 N7 C5 108.000 3.000
ILA N7 C5 C4 108.000 3.000
ILA N7 C5 C6 132.000 3.000
ILA C4 C5 C6 120.000 3.000
ILA C5 C4 N9 108.000 3.000
ILA C5 C4 N3 120.000 3.000
ILA N9 C4 N3 132.000 3.000
ILA C5 C6 N6 120.000 3.000
ILA C5 C6 N1 120.000 3.000
ILA N6 C6 N1 120.000 3.000
ILA C6 N6 H62 120.000 3.000
ILA C6 N6 H61 120.000 3.000
ILA H62 N6 H61 120.000 3.000
ILA C6 N1 C2 120.000 3.000
ILA N1 C2 H2 120.000 3.000
ILA N1 C2 N3 120.000 3.000
ILA H2 C2 N3 120.000 3.000
ILA C2 N3 C4 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
ILA var_1 O2A SA N3A C -52.648 20.000 1
ILA CONST_1 SA N3A C CA 180.000 0.000 0
ILA var_2 N3A C CA N 150.012 20.000 3
ILA var_3 C CA CB CG2 59.910 20.000 3
ILA var_4 CA CB CG1 CD 179.955 20.000 3
ILA var_5 CB CG1 CD HD1 179.966 20.000 3
ILA var_6 CA CB CG2 HG21 60.058 20.000 3
ILA var_7 C CA N HN1 60.020 20.000 1
ILA var_8 O2A SA "N5'" "C5'" 172.599 20.000 1
ILA var_9 SA "N5'" "C5'" "C4'" -179.983 20.000 3
ILA var_10 "N5'" "C5'" "C4'" "C3'" 179.721 20.000 3
ILA var_11 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
ILA var_12 "C5'" "C4'" "C3'" "C2'" -120.000 20.000 3
ILA var_13 "C4'" "C3'" "O3'" HO3 176.275 20.000 1
ILA var_14 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
ILA var_15 "C3'" "C2'" "O2'" HO2 -67.323 20.000 1
ILA var_16 "C3'" "C2'" "C1'" N9 150.000 20.000 3
ILA var_17 "C2'" "C1'" "O4'" "C4'" -30.000 20.000 1
ILA var_18 "C2'" "C1'" N9 C8 -85.646 20.000 1
ILA CONST_2 "C1'" N9 C4 C5 180.000 0.000 0
ILA CONST_3 "C1'" N9 C8 N7 180.000 0.000 0
ILA CONST_4 N9 C8 N7 C5 0.000 0.000 0
ILA CONST_5 C8 N7 C5 C6 180.000 0.000 0
ILA CONST_6 N7 C5 C4 N9 0.000 0.000 0
ILA CONST_7 C5 C4 N3 C2 0.000 0.000 0
ILA CONST_8 N7 C5 C6 N1 180.000 0.000 0
ILA CONST_9 C5 C6 N6 H61 179.995 0.000 0
ILA CONST_10 C5 C6 N1 C2 0.000 0.000 0
ILA CONST_11 C6 N1 C2 N3 0.000 0.000 0
ILA CONST_12 N1 C2 N3 C4 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
ILA chir_01 CA N CB C negativ
ILA chir_02 CB CA CG2 CG1 negativ
ILA chir_03 SA O1A O2A N3A negativ
ILA chir_04 "C4'" "C5'" "O4'" "C3'" negativ
ILA chir_05 "C1'" "O4'" N9 "C2'" negativ
ILA chir_06 "C2'" "C1'" "O2'" "C3'" positiv
ILA chir_07 "C3'" "C4'" "C2'" "O3'" 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
ILA plan-1 N 0.020
ILA plan-1 CA 0.020
ILA plan-1 HN1 0.020
ILA plan-1 HN2 0.020
ILA plan-2 C 0.020
ILA plan-2 CA 0.020
ILA plan-2 O 0.020
ILA plan-2 N3A 0.020
ILA plan-2 HNA 0.020
ILA plan-3 N3A 0.020
ILA plan-3 C 0.020
ILA plan-3 SA 0.020
ILA plan-3 HNA 0.020
ILA plan-4 "N5'" 0.020
ILA plan-4 SA 0.020
ILA plan-4 "C5'" 0.020
ILA plan-4 HN5 0.020
ILA plan-5 N9 0.020
ILA plan-5 "C1'" 0.020
ILA plan-5 C4 0.020
ILA plan-5 C8 0.020
ILA plan-5 N7 0.020
ILA plan-5 N3 0.020
ILA plan-5 C5 0.020
ILA plan-5 C2 0.020
ILA plan-5 N1 0.020
ILA plan-5 C6 0.020
ILA plan-5 H2 0.020
ILA plan-5 N6 0.020
ILA plan-5 H8 0.020
ILA plan-5 H62 0.020
ILA plan-5 H61 0.020
ILA plan-6 N6 0.020
ILA plan-6 C6 0.020
ILA plan-6 H61 0.020
ILA plan-6 H62 0.020
# ------------------------------------------------------
|
