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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
720 720 '(2S)-5-AMINO-2-[(1-PROPYL-1H-IMIDAZO' non-polymer 37 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_720
#
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
720 OXT O OC -0.500 0.000 0.000 0.000
720 C C C 0.000 -0.976 -0.443 0.645
720 O O OC -0.500 -1.042 -0.399 1.893
720 CA2 C CH1 0.000 -2.066 -1.010 -0.256
720 HA2 H H 0.000 -1.756 -0.900 -1.305
720 CM C CH2 0.000 -2.278 -2.507 0.050
720 HMC1 H H 0.000 -3.108 -2.862 -0.565
720 HMC2 H H 0.000 -2.542 -2.601 1.105
720 CH C CH2 0.000 -1.027 -3.347 -0.243
720 HHC1 H H 0.000 -0.228 -2.982 0.407
720 HHC2 H H 0.000 -0.753 -3.174 -1.286
720 CA C CH2 0.000 -1.233 -4.845 -0.008
720 HAC1 H H 0.000 -2.078 -5.162 -0.622
720 HAC2 H H 0.000 -1.479 -4.984 1.047
720 N N NH2 0.000 -0.059 -5.644 -0.344
720 HN2 H H 0.000 -0.035 -6.174 -1.205
720 HN1 H H 0.000 0.734 -5.670 0.284
720 CB2 C CH2 0.000 -3.375 -0.228 -0.035
720 HB21 H H 0.000 -3.660 -0.355 1.012
720 HB22 H H 0.000 -4.137 -0.678 -0.675
720 CG2 C CR5 0.000 -3.255 1.238 -0.350
720 N2 N NRD5 0.000 -2.885 2.101 0.628
720 CD3 C CR15 0.000 -3.480 1.839 -1.543
720 HD3 H H 0.000 -3.782 1.380 -2.477
720 N1 N NR5 0.000 -3.235 3.159 -1.292
720 CG C CR15 0.000 -2.881 3.268 0.023
720 HG H H 0.000 -2.629 4.203 0.509
720 CE2 C CH2 0.000 -3.331 4.242 -2.242
720 HE21 H H 0.000 -3.623 5.144 -1.700
720 HE22 H H 0.000 -4.107 3.988 -2.968
720 CZ C CH2 0.000 -2.012 4.487 -2.969
720 HZC1 H H 0.000 -1.735 3.575 -3.501
720 HZC2 H H 0.000 -1.246 4.720 -2.226
720 CE1 C CH3 0.000 -2.129 5.637 -3.957
720 HE13 H H 0.000 -2.401 6.521 -3.441
720 HE12 H H 0.000 -1.198 5.784 -4.441
720 HE11 H H 0.000 -2.869 5.409 -4.680
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
720 OXT n/a C START
720 C OXT CA2 .
720 O C . .
720 CA2 C CB2 .
720 HA2 CA2 . .
720 CM CA2 CH .
720 HMC1 CM . .
720 HMC2 CM . .
720 CH CM CA .
720 HHC1 CH . .
720 HHC2 CH . .
720 CA CH N .
720 HAC1 CA . .
720 HAC2 CA . .
720 N CA HN1 .
720 HN2 N . .
720 HN1 N . .
720 CB2 CA2 CG2 .
720 HB21 CB2 . .
720 HB22 CB2 . .
720 CG2 CB2 CD3 .
720 N2 CG2 . .
720 CD3 CG2 N1 .
720 HD3 CD3 . .
720 N1 CD3 CE2 .
720 CG N1 HG .
720 HG CG . .
720 CE2 N1 CZ .
720 HE21 CE2 . .
720 HE22 CE2 . .
720 CZ CE2 CE1 .
720 HZC1 CZ . .
720 HZC2 CZ . .
720 CE1 CZ HE11 .
720 HE13 CE1 . .
720 HE12 CE1 . .
720 HE11 CE1 . END
720 CG N2 . 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
720 N CA single 1.450 0.020
720 HN1 N single 1.010 0.020
720 HN2 N single 1.010 0.020
720 CA CH single 1.524 0.020
720 HAC1 CA single 1.092 0.020
720 HAC2 CA single 1.092 0.020
720 CG N2 double 1.350 0.020
720 CG N1 single 1.337 0.020
720 HG CG single 1.083 0.020
720 CE1 CZ single 1.513 0.020
720 HE11 CE1 single 1.059 0.020
720 HE12 CE1 single 1.059 0.020
720 HE13 CE1 single 1.059 0.020
720 CZ CE2 single 1.524 0.020
720 CE2 N1 single 1.462 0.020
720 HE21 CE2 single 1.092 0.020
720 HE22 CE2 single 1.092 0.020
720 HZC1 CZ single 1.092 0.020
720 HZC2 CZ single 1.092 0.020
720 CH CM single 1.524 0.020
720 HHC1 CH single 1.092 0.020
720 HHC2 CH single 1.092 0.020
720 CM CA2 single 1.524 0.020
720 HMC1 CM single 1.092 0.020
720 HMC2 CM single 1.092 0.020
720 CB2 CA2 single 1.524 0.020
720 CA2 C single 1.500 0.020
720 HA2 CA2 single 1.099 0.020
720 CG2 CB2 single 1.510 0.020
720 HB21 CB2 single 1.092 0.020
720 HB22 CB2 single 1.092 0.020
720 CD3 CG2 double 1.387 0.020
720 N2 CG2 single 1.350 0.020
720 N1 CD3 single 1.337 0.020
720 HD3 CD3 single 1.083 0.020
720 O C deloc 1.250 0.020
720 C OXT 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
720 OXT C O 123.000 3.000
720 OXT C CA2 118.500 3.000
720 O C CA2 118.500 3.000
720 C CA2 HA2 108.810 3.000
720 C CA2 CM 109.470 3.000
720 C CA2 CB2 109.470 3.000
720 HA2 CA2 CM 108.340 3.000
720 HA2 CA2 CB2 108.340 3.000
720 CM CA2 CB2 109.470 3.000
720 CA2 CM HMC1 109.470 3.000
720 CA2 CM HMC2 109.470 3.000
720 CA2 CM CH 111.000 3.000
720 HMC1 CM HMC2 107.900 3.000
720 HMC1 CM CH 109.470 3.000
720 HMC2 CM CH 109.470 3.000
720 CM CH HHC1 109.470 3.000
720 CM CH HHC2 109.470 3.000
720 CM CH CA 111.000 3.000
720 HHC1 CH HHC2 107.900 3.000
720 HHC1 CH CA 109.470 3.000
720 HHC2 CH CA 109.470 3.000
720 CH CA HAC1 109.470 3.000
720 CH CA HAC2 109.470 3.000
720 CH CA N 109.470 3.000
720 HAC1 CA HAC2 107.900 3.000
720 HAC1 CA N 109.470 3.000
720 HAC2 CA N 109.470 3.000
720 CA N HN2 120.000 3.000
720 CA N HN1 120.000 3.000
720 HN2 N HN1 120.000 3.000
720 CA2 CB2 HB21 109.470 3.000
720 CA2 CB2 HB22 109.470 3.000
720 CA2 CB2 CG2 109.470 3.000
720 HB21 CB2 HB22 107.900 3.000
720 HB21 CB2 CG2 109.470 3.000
720 HB22 CB2 CG2 109.470 3.000
720 CB2 CG2 N2 126.000 3.000
720 CB2 CG2 CD3 126.000 3.000
720 N2 CG2 CD3 108.000 3.000
720 CG2 N2 CG 108.000 3.000
720 CG2 CD3 HD3 126.000 3.000
720 CG2 CD3 N1 108.000 3.000
720 HD3 CD3 N1 126.000 3.000
720 CD3 N1 CG 108.000 3.000
720 CD3 N1 CE2 126.000 3.000
720 CG N1 CE2 126.000 3.000
720 N1 CG HG 126.000 3.000
720 N1 CG N2 108.000 3.000
720 HG CG N2 126.000 3.000
720 N1 CE2 HE21 109.500 3.000
720 N1 CE2 HE22 109.500 3.000
720 N1 CE2 CZ 109.500 3.000
720 HE21 CE2 HE22 107.900 3.000
720 HE21 CE2 CZ 109.470 3.000
720 HE22 CE2 CZ 109.470 3.000
720 CE2 CZ HZC1 109.470 3.000
720 CE2 CZ HZC2 109.470 3.000
720 CE2 CZ CE1 111.000 3.000
720 HZC1 CZ HZC2 107.900 3.000
720 HZC1 CZ CE1 109.470 3.000
720 HZC2 CZ CE1 109.470 3.000
720 CZ CE1 HE13 109.470 3.000
720 CZ CE1 HE12 109.470 3.000
720 CZ CE1 HE11 109.470 3.000
720 HE13 CE1 HE12 109.470 3.000
720 HE13 CE1 HE11 109.470 3.000
720 HE12 CE1 HE11 109.470 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
720 var_1 OXT C CA2 CB2 -119.499 20.000 3
720 var_2 C CA2 CM CH -62.785 20.000 3
720 var_3 CA2 CM CH CA -177.329 20.000 3
720 var_4 CM CH CA N 177.461 20.000 3
720 var_5 CH CA N HN1 76.743 20.000 1
720 var_6 C CA2 CB2 CG2 60.302 20.000 3
720 var_7 CA2 CB2 CG2 CD3 90.044 20.000 2
720 CONST_1 CB2 CG2 N2 CG 180.000 0.000 0
720 CONST_2 CB2 CG2 CD3 N1 180.000 0.000 0
720 CONST_3 CG2 CD3 N1 CE2 180.000 0.000 0
720 CONST_4 CD3 N1 CG N2 0.000 0.000 0
720 CONST_5 N1 CG N2 CG2 0.000 0.000 0
720 var_8 CD3 N1 CE2 CZ -90.007 20.000 1
720 var_9 N1 CE2 CZ CE1 -179.558 20.000 3
720 var_10 CE2 CZ CE1 HE11 -60.208 20.000 3
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
720 chir_01 CA2 CM CB2 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
720 plan-1 N 0.020
720 plan-1 CA 0.020
720 plan-1 HN1 0.020
720 plan-1 HN2 0.020
720 plan-2 CG 0.020
720 plan-2 N2 0.020
720 plan-2 N1 0.020
720 plan-2 HG 0.020
720 plan-2 CG2 0.020
720 plan-2 CD3 0.020
720 plan-2 CB2 0.020
720 plan-2 HD3 0.020
720 plan-2 CE2 0.020
720 plan-3 C 0.020
720 plan-3 CA2 0.020
720 plan-3 O 0.020
720 plan-3 OXT 0.020
# ------------------------------------------------------
|
