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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
ABB ABB '(2S,4R)-1-ACETYL-N-[(1S)-4-[(AMINOIM' non-polymer 57 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABB
#
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
ABB O2 O O 0.000 0.000 0.000 0.000
ABB C1 C C 0.000 0.015 -0.058 1.212
ABB C2 C CH3 0.000 1.014 0.754 1.993
ABB HC23 H H 0.000 0.503 1.418 2.642
ABB HC22 H H 0.000 1.628 0.107 2.564
ABB HC21 H H 0.000 1.618 1.312 1.324
ABB N1 N N 0.000 -0.864 -0.849 1.859
ABB C53 C CH1 0.000 -1.891 -1.687 1.225
ABB HC53 H H 0.000 -1.416 -2.412 0.550
ABB C52 C CH2 0.000 -2.635 -2.432 2.353
ABB H521 H H 0.000 -2.859 -3.469 2.093
ABB H522 H H 0.000 -3.555 -1.927 2.654
ABB C51 C CH1 0.000 -1.618 -2.399 3.523
ABB HC51 H H 0.000 -2.133 -2.451 4.493
ABB O1 O OH1 0.000 -0.656 -3.449 3.398
ABB HO1 H H 0.000 0.022 -3.346 4.080
ABB C54 C CH2 0.000 -0.957 -1.013 3.321
ABB H542 H H 0.000 0.044 -0.975 3.757
ABB H541 H H 0.000 -1.566 -0.210 3.741
ABB CP C C 0.000 -2.860 -0.830 0.451
ABB OP O O 0.000 -3.064 0.315 0.794
ABB N N NH1 0.000 -3.502 -1.335 -0.620
ABB H H H 0.000 -3.334 -2.289 -0.906
ABB CA C CH1 0.000 -4.444 -0.503 -1.370
ABB HCA H H 0.000 -4.133 0.550 -1.307
ABB CB C CH2 0.000 -4.457 -0.943 -2.835
ABB HCB1 H H 0.000 -5.161 -0.323 -3.394
ABB HCB2 H H 0.000 -4.767 -1.988 -2.897
ABB CG C CH2 0.000 -3.056 -0.788 -3.428
ABB HCG1 H H 0.000 -2.354 -1.408 -2.866
ABB HCG2 H H 0.000 -2.748 0.258 -3.363
ABB CD C CH2 0.000 -3.070 -1.228 -4.892
ABB HCD1 H H 0.000 -3.773 -0.608 -5.452
ABB HCD2 H H 0.000 -3.379 -2.274 -4.955
ABB NE N NH1 0.000 -1.728 -1.080 -5.460
ABB HNE H H 0.000 -0.973 -0.731 -4.886
ABB CZ C C 0.000 -1.493 -1.416 -6.773
ABB NH2 N NH2 0.000 -0.234 -1.278 -7.304
ABB HH22 H H 0.000 0.535 -0.928 -6.737
ABB HH21 H H 0.000 -0.049 -1.523 -8.275
ABB NH1 N N 0.000 -2.468 -1.867 -7.512
ABB HH1 H H 0.000 -2.319 -2.106 -8.432
ABB C C C 0.000 -5.825 -0.655 -0.788
ABB O O O 0.000 -6.149 -1.697 -0.260
ABB C5 C CR5 0.000 -6.780 0.461 -0.858
ABB S5 S S2 0.000 -8.460 0.541 -0.251
ABB C62 C CR56 0.000 -8.799 2.206 -0.769
ABB C63 C CR16 0.000 -9.879 3.054 -0.687
ABB HC63 H H 0.000 -10.795 2.727 -0.212
ABB C64 C CR16 0.000 -9.783 4.326 -1.216
ABB HC64 H H 0.000 -10.625 5.006 -1.159
ABB C65 C CR16 0.000 -8.598 4.727 -1.822
ABB HC65 H H 0.000 -8.529 5.726 -2.236
ABB C66 C CR16 0.000 -7.525 3.900 -1.909
ABB HC66 H H 0.000 -6.618 4.249 -2.388
ABB C61 C CR56 0.000 -7.575 2.586 -1.380
ABB N5 N NRD5 0.000 -6.615 1.659 -1.378
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
ABB O2 n/a C1 START
ABB C1 O2 N1 .
ABB C2 C1 HC21 .
ABB HC23 C2 . .
ABB HC22 C2 . .
ABB HC21 C2 . .
ABB N1 C1 C53 .
ABB C53 N1 CP .
ABB HC53 C53 . .
ABB C52 C53 C51 .
ABB H521 C52 . .
ABB H522 C52 . .
ABB C51 C52 C54 .
ABB HC51 C51 . .
ABB O1 C51 HO1 .
ABB HO1 O1 . .
ABB C54 C51 H541 .
ABB H542 C54 . .
ABB H541 C54 . .
ABB CP C53 N .
ABB OP CP . .
ABB N CP CA .
ABB H N . .
ABB CA N C .
ABB HCA CA . .
ABB CB CA CG .
ABB HCB1 CB . .
ABB HCB2 CB . .
ABB CG CB CD .
ABB HCG1 CG . .
ABB HCG2 CG . .
ABB CD CG NE .
ABB HCD1 CD . .
ABB HCD2 CD . .
ABB NE CD CZ .
ABB HNE NE . .
ABB CZ NE NH1 .
ABB NH2 CZ HH21 .
ABB HH22 NH2 . .
ABB HH21 NH2 . .
ABB NH1 CZ HH1 .
ABB HH1 NH1 . .
ABB C CA C5 .
ABB O C . .
ABB C5 C S5 .
ABB S5 C5 C62 .
ABB C62 S5 C63 .
ABB C63 C62 C64 .
ABB HC63 C63 . .
ABB C64 C63 C65 .
ABB HC64 C64 . .
ABB C65 C64 C66 .
ABB HC65 C65 . .
ABB C66 C65 C61 .
ABB HC66 C66 . .
ABB C61 C66 N5 .
ABB N5 C61 . END
ABB N1 C54 . ADD
ABB N5 C5 . ADD
ABB C61 C62 . 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
ABB N1 C54 single 1.455 0.020
ABB C53 N1 single 1.455 0.020
ABB N1 C1 single 1.330 0.020
ABB C54 C51 single 1.524 0.020
ABB H541 C54 single 1.092 0.020
ABB H542 C54 single 1.092 0.020
ABB C52 C53 single 1.524 0.020
ABB CP C53 single 1.500 0.020
ABB HC53 C53 single 1.099 0.020
ABB C51 C52 single 1.524 0.020
ABB H521 C52 single 1.092 0.020
ABB H522 C52 single 1.092 0.020
ABB O1 C51 single 1.432 0.020
ABB HC51 C51 single 1.099 0.020
ABB OP CP double 1.220 0.020
ABB N CP single 1.330 0.020
ABB CA N single 1.450 0.020
ABB H N single 1.010 0.020
ABB CB CA single 1.524 0.020
ABB C CA single 1.500 0.020
ABB HCA CA single 1.099 0.020
ABB CG CB single 1.524 0.020
ABB HCB1 CB single 1.092 0.020
ABB HCB2 CB single 1.092 0.020
ABB CD CG single 1.524 0.020
ABB HCG1 CG single 1.092 0.020
ABB HCG2 CG single 1.092 0.020
ABB NE CD single 1.450 0.020
ABB HCD1 CD single 1.092 0.020
ABB HCD2 CD single 1.092 0.020
ABB CZ NE single 1.330 0.020
ABB HNE NE single 1.010 0.020
ABB NH1 CZ double 1.260 0.020
ABB NH2 CZ single 1.332 0.020
ABB HH1 NH1 single 0.954 0.020
ABB HH21 NH2 single 1.010 0.020
ABB HH22 NH2 single 1.010 0.020
ABB O C double 1.220 0.020
ABB N5 C5 double 1.350 0.020
ABB N5 C61 single 1.350 0.020
ABB S5 C5 single 1.745 0.020
ABB C5 C single 1.490 0.020
ABB C62 S5 single 1.695 0.020
ABB C61 C62 double 1.490 0.020
ABB C61 C66 single 1.390 0.020
ABB C63 C62 single 1.390 0.020
ABB C64 C63 double 1.390 0.020
ABB HC63 C63 single 1.083 0.020
ABB C65 C64 single 1.390 0.020
ABB HC64 C64 single 1.083 0.020
ABB C66 C65 double 1.390 0.020
ABB HC65 C65 single 1.083 0.020
ABB HC66 C66 single 1.083 0.020
ABB HO1 O1 single 0.967 0.020
ABB C2 C1 single 1.500 0.020
ABB C1 O2 double 1.220 0.020
ABB HC21 C2 single 1.059 0.020
ABB HC22 C2 single 1.059 0.020
ABB HC23 C2 single 1.059 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
ABB O2 C1 C2 123.000 3.000
ABB O2 C1 N1 123.000 3.000
ABB C2 C1 N1 116.500 3.000
ABB C1 C2 HC23 109.470 3.000
ABB C1 C2 HC22 109.470 3.000
ABB C1 C2 HC21 109.470 3.000
ABB HC23 C2 HC22 109.470 3.000
ABB HC23 C2 HC21 109.470 3.000
ABB HC22 C2 HC21 109.470 3.000
ABB C1 N1 C53 121.000 3.000
ABB C1 N1 C54 127.000 3.000
ABB C53 N1 C54 112.000 3.000
ABB N1 C53 HC53 109.470 3.000
ABB N1 C53 C52 105.000 3.000
ABB N1 C53 CP 111.600 3.000
ABB HC53 C53 C52 108.340 3.000
ABB HC53 C53 CP 108.810 3.000
ABB C52 C53 CP 109.470 3.000
ABB C53 C52 H521 109.470 3.000
ABB C53 C52 H522 109.470 3.000
ABB C53 C52 C51 111.000 3.000
ABB H521 C52 H522 107.900 3.000
ABB H521 C52 C51 109.470 3.000
ABB H522 C52 C51 109.470 3.000
ABB C52 C51 HC51 108.340 3.000
ABB C52 C51 O1 109.470 3.000
ABB C52 C51 C54 109.470 3.000
ABB HC51 C51 O1 109.470 3.000
ABB HC51 C51 C54 108.340 3.000
ABB O1 C51 C54 109.470 3.000
ABB C51 O1 HO1 109.470 3.000
ABB C51 C54 H542 109.470 3.000
ABB C51 C54 H541 109.470 3.000
ABB C51 C54 N1 105.000 3.000
ABB H542 C54 H541 107.900 3.000
ABB H542 C54 N1 109.470 3.000
ABB H541 C54 N1 109.470 3.000
ABB C53 CP OP 120.500 3.000
ABB C53 CP N 116.500 3.000
ABB OP CP N 123.000 3.000
ABB CP N H 120.000 3.000
ABB CP N CA 121.500 3.000
ABB H N CA 118.500 3.000
ABB N CA HCA 108.550 3.000
ABB N CA CB 110.000 3.000
ABB N CA C 111.600 3.000
ABB HCA CA CB 108.340 3.000
ABB HCA CA C 108.810 3.000
ABB CB CA C 109.470 3.000
ABB CA CB HCB1 109.470 3.000
ABB CA CB HCB2 109.470 3.000
ABB CA CB CG 111.000 3.000
ABB HCB1 CB HCB2 107.900 3.000
ABB HCB1 CB CG 109.470 3.000
ABB HCB2 CB CG 109.470 3.000
ABB CB CG HCG1 109.470 3.000
ABB CB CG HCG2 109.470 3.000
ABB CB CG CD 111.000 3.000
ABB HCG1 CG HCG2 107.900 3.000
ABB HCG1 CG CD 109.470 3.000
ABB HCG2 CG CD 109.470 3.000
ABB CG CD HCD1 109.470 3.000
ABB CG CD HCD2 109.470 3.000
ABB CG CD NE 112.000 3.000
ABB HCD1 CD HCD2 107.900 3.000
ABB HCD1 CD NE 109.470 3.000
ABB HCD2 CD NE 109.470 3.000
ABB CD NE HNE 118.500 3.000
ABB CD NE CZ 121.500 3.000
ABB HNE NE CZ 120.000 3.000
ABB NE CZ NH2 120.000 3.000
ABB NE CZ NH1 120.000 3.000
ABB NH2 CZ NH1 120.000 3.000
ABB CZ NH2 HH22 120.000 3.000
ABB CZ NH2 HH21 120.000 3.000
ABB HH22 NH2 HH21 120.000 3.000
ABB CZ NH1 HH1 120.000 3.000
ABB CA C O 120.500 3.000
ABB CA C C5 120.000 3.000
ABB O C C5 120.500 3.000
ABB C C5 S5 108.000 3.000
ABB C C5 N5 126.000 3.000
ABB S5 C5 N5 108.000 3.000
ABB C5 S5 C62 97.045 3.000
ABB S5 C62 C63 120.000 3.000
ABB S5 C62 C61 120.000 3.000
ABB C63 C62 C61 120.000 3.000
ABB C62 C63 HC63 120.000 3.000
ABB C62 C63 C64 120.000 3.000
ABB HC63 C63 C64 120.000 3.000
ABB C63 C64 HC64 120.000 3.000
ABB C63 C64 C65 120.000 3.000
ABB HC64 C64 C65 120.000 3.000
ABB C64 C65 HC65 120.000 3.000
ABB C64 C65 C66 120.000 3.000
ABB HC65 C65 C66 120.000 3.000
ABB C65 C66 HC66 120.000 3.000
ABB C65 C66 C61 120.000 3.000
ABB HC66 C66 C61 120.000 3.000
ABB C66 C61 N5 132.000 3.000
ABB C66 C61 C62 120.000 3.000
ABB N5 C61 C62 108.000 3.000
ABB C61 N5 C5 108.000 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
ABB var_1 O2 C1 C2 HC21 0.058 20.000 1
ABB CONST_1 O2 C1 N1 C53 0.000 0.000 0
ABB var_2 C1 N1 C54 C51 -150.000 20.000 1
ABB var_3 C1 N1 C53 CP -60.000 20.000 3
ABB var_4 N1 C53 C52 C51 -30.000 20.000 3
ABB var_5 C53 C52 C51 C54 30.000 20.000 3
ABB var_6 C52 C51 O1 HO1 173.639 20.000 1
ABB var_7 C52 C51 C54 N1 -30.000 20.000 3
ABB var_8 N1 C53 CP N 151.965 20.000 3
ABB CONST_2 C53 CP N CA 180.000 0.000 0
ABB var_9 CP N CA C -90.027 20.000 3
ABB var_10 N CA CB CG -60.030 20.000 3
ABB var_11 CA CB CG CD 180.000 20.000 3
ABB var_12 CB CG CD NE -179.976 20.000 3
ABB var_13 CG CD NE CZ -179.975 20.000 3
ABB CONST_3 CD NE CZ NH1 0.000 0.000 0
ABB CONST_4 NE CZ NH2 HH21 180.000 0.000 0
ABB CONST_5 NE CZ NH1 HH1 180.000 0.000 0
ABB var_14 N CA C C5 150.014 20.000 3
ABB var_15 CA C C5 S5 -179.946 20.000 1
ABB CONST_6 C C5 S5 C62 180.000 0.000 0
ABB CONST_7 C5 S5 C62 C63 180.000 0.000 0
ABB CONST_8 S5 C62 C63 C64 180.000 0.000 0
ABB CONST_9 C62 C63 C64 C65 0.000 0.000 0
ABB CONST_10 C63 C64 C65 C66 0.000 0.000 0
ABB CONST_11 C64 C65 C66 C61 0.000 0.000 0
ABB CONST_12 C65 C66 C61 N5 180.000 0.000 0
ABB CONST_13 C66 C61 C62 S5 180.000 0.000 0
ABB CONST_14 C66 C61 N5 C5 180.000 0.000 0
ABB CONST_15 C61 N5 C5 C 180.000 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
ABB chir_01 C53 N1 C52 CP negativ
ABB chir_02 C51 C54 C52 O1 negativ
ABB chir_03 CA N CB C 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
ABB plan-1 N1 0.020
ABB plan-1 C54 0.020
ABB plan-1 C53 0.020
ABB plan-1 C1 0.020
ABB plan-2 CP 0.020
ABB plan-2 C53 0.020
ABB plan-2 OP 0.020
ABB plan-2 N 0.020
ABB plan-2 H 0.020
ABB plan-3 N 0.020
ABB plan-3 CP 0.020
ABB plan-3 CA 0.020
ABB plan-3 H 0.020
ABB plan-4 NE 0.020
ABB plan-4 CD 0.020
ABB plan-4 CZ 0.020
ABB plan-4 HNE 0.020
ABB plan-5 CZ 0.020
ABB plan-5 NE 0.020
ABB plan-5 NH1 0.020
ABB plan-5 NH2 0.020
ABB plan-5 HH1 0.020
ABB plan-5 HNE 0.020
ABB plan-5 HH22 0.020
ABB plan-5 HH21 0.020
ABB plan-6 NH2 0.020
ABB plan-6 CZ 0.020
ABB plan-6 HH21 0.020
ABB plan-6 HH22 0.020
ABB plan-7 N5 0.020
ABB plan-7 C5 0.020
ABB plan-7 C61 0.020
ABB plan-7 S5 0.020
ABB plan-7 C 0.020
ABB plan-7 C62 0.020
ABB plan-7 C66 0.020
ABB plan-7 C63 0.020
ABB plan-7 C64 0.020
ABB plan-7 C65 0.020
ABB plan-7 HC63 0.020
ABB plan-7 HC64 0.020
ABB plan-7 HC65 0.020
ABB plan-7 HC66 0.020
ABB plan-8 C1 0.020
ABB plan-8 N1 0.020
ABB plan-8 C2 0.020
ABB plan-8 O2 0.020
ABB plan-9 C 0.020
ABB plan-9 CA 0.020
ABB plan-9 O 0.020
ABB plan-9 C5 0.020
# ------------------------------------------------------
|
