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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
XLI XLI '"N-acetyl-L-leucyl-N-[(4S,5S,7R)-8-(' non-polymer 89 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XLI
#
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
XLI O4 O O 0.000 0.000 0.000 0.000
XLI C4 C C 0.000 -0.021 1.100 -0.511
XLI N3 N NH1 0.000 1.134 1.712 -0.838
XLI HN2 H H 0.000 1.117 2.628 -1.264
XLI C11 C CH2 0.000 2.415 1.050 -0.575
XLI H11 H H 0.000 2.453 0.104 -1.119
XLI H12 H H 0.000 2.511 0.856 0.495
XLI C21 C CH2 0.000 3.560 1.953 -1.037
XLI H21 H H 0.000 3.520 2.899 -0.492
XLI H22 H H 0.000 3.462 2.147 -2.107
XLI C31 C CH2 0.000 4.897 1.262 -0.763
XLI H31 H H 0.000 4.935 0.316 -1.308
XLI H32 H H 0.000 4.993 1.069 0.307
XLI C41 C CH3 0.000 6.042 2.165 -1.225
XLI H43 H H 0.000 5.951 2.353 -2.265
XLI H42 H H 0.000 6.007 3.084 -0.699
XLI H41 H H 0.000 6.971 1.688 -1.036
XLI CA3 C CH1 0.000 -1.338 1.780 -0.780
XLI HA3 H H 0.000 -1.437 1.975 -1.857
XLI CB3 C CH3 0.000 -1.393 3.106 -0.016
XLI HB33 H H 0.000 -2.350 3.544 -0.135
XLI HB23 H H 0.000 -1.213 2.929 1.013
XLI HB1 H H 0.000 -0.654 3.764 -0.394
XLI CM C CH2 0.000 -2.483 0.878 -0.318
XLI HM2 H H 0.000 -3.428 1.419 -0.400
XLI HM3 H H 0.000 -2.320 0.587 0.722
XLI C3 C CH1 0.000 -2.532 -0.373 -1.198
XLI H51 H H 0.000 -1.563 -0.890 -1.154
XLI O3 O OH1 0.000 -2.810 0.004 -2.548
XLI H52 H H 0.000 -3.662 0.458 -2.586
XLI CA2 C CH1 0.000 -3.632 -1.309 -0.693
XLI HA2 H H 0.000 -3.419 -1.599 0.346
XLI CB2 C CH2 0.000 -3.681 -2.560 -1.572
XLI HB22 H H 0.000 -3.804 -2.266 -2.617
XLI HB32 H H 0.000 -4.525 -3.184 -1.270
XLI CG2 C CH1 0.000 -2.380 -3.347 -1.412
XLI HG1 H H 0.000 -1.526 -2.688 -1.620
XLI CD21 C CH3 0.000 -2.369 -4.521 -2.394
XLI HD26 H H 0.000 -1.468 -5.066 -2.285
XLI HD25 H H 0.000 -3.192 -5.157 -2.195
XLI HD24 H H 0.000 -2.440 -4.154 -3.386
XLI CD11 C CH3 0.000 -2.277 -3.878 0.019
XLI HD16 H H 0.000 -1.340 -4.353 0.154
XLI HD15 H H 0.000 -2.366 -3.074 0.703
XLI HD14 H H 0.000 -3.054 -4.577 0.194
XLI N2 N NH1 0.000 -4.924 -0.620 -0.752
XLI H5 H H 0.000 -5.085 0.092 -1.450
XLI C2 C C 0.000 -5.898 -0.937 0.125
XLI O2 O O 0.000 -5.739 -1.854 0.901
XLI CA1 C CH1 0.000 -7.184 -0.153 0.138
XLI HA1 H H 0.000 -7.672 -0.234 -0.843
XLI CB1 C CH2 0.000 -6.882 1.317 0.438
XLI HB21 H H 0.000 -6.150 1.692 -0.280
XLI HB31 H H 0.000 -6.478 1.406 1.448
XLI CG1 C CH2 0.000 -8.170 2.135 0.329
XLI HG2 H H 0.000 -8.902 1.758 1.047
XLI HG3 H H 0.000 -8.574 2.044 -0.682
XLI SD S S2 0.000 -7.812 3.878 0.684
XLI CE C CH3 0.000 -9.433 4.672 0.508
XLI HE3 H H 0.000 -10.122 4.251 1.200
XLI HE2 H H 0.000 -9.350 5.714 0.696
XLI HE1 H H 0.000 -9.804 4.527 -0.477
XLI N1 N NH1 0.000 -8.072 -0.690 1.172
XLI H4 H H 0.000 -7.685 -1.181 1.965
XLI C1 C C 0.000 -9.406 -0.528 1.065
XLI O1 O O 0.000 -9.871 0.063 0.113
XLI CA C CH1 0.000 -10.321 -1.079 2.128
XLI HA H H 0.000 -9.871 -0.917 3.118
XLI CB C CH2 0.000 -10.522 -2.578 1.899
XLI HB2 H H 0.000 -9.549 -3.073 1.859
XLI HB3 H H 0.000 -11.047 -2.734 0.955
XLI CG C CH1 0.000 -11.347 -3.163 3.047
XLI HG H H 0.000 -12.288 -2.604 3.144
XLI CD2 C CH3 0.000 -10.554 -3.056 4.352
XLI HD23 H H 0.000 -9.646 -3.595 4.260
XLI HD22 H H 0.000 -10.339 -2.039 4.555
XLI HD21 H H 0.000 -11.124 -3.461 5.148
XLI CD1 C CH3 0.000 -11.655 -4.633 2.757
XLI HD13 H H 0.000 -12.226 -5.039 3.552
XLI HD12 H H 0.000 -12.204 -4.708 1.854
XLI HD11 H H 0.000 -10.748 -5.173 2.663
XLI N N NH1 0.000 -11.615 -0.396 2.064
XLI H H H 0.000 -11.955 0.120 2.863
XLI C C C 0.000 -12.352 -0.457 0.936
XLI O O O 0.000 -11.944 -1.077 -0.022
XLI CH3 C CH3 0.000 -13.686 0.240 0.871
XLI H3 H H 0.000 -13.670 1.096 1.495
XLI H2 H H 0.000 -13.883 0.536 -0.127
XLI H1 H H 0.000 -14.448 -0.419 1.199
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
XLI O4 n/a C4 START
XLI C4 O4 CA3 .
XLI N3 C4 C11 .
XLI HN2 N3 . .
XLI C11 N3 C21 .
XLI H11 C11 . .
XLI H12 C11 . .
XLI C21 C11 C31 .
XLI H21 C21 . .
XLI H22 C21 . .
XLI C31 C21 C41 .
XLI H31 C31 . .
XLI H32 C31 . .
XLI C41 C31 H41 .
XLI H43 C41 . .
XLI H42 C41 . .
XLI H41 C41 . .
XLI CA3 C4 CM .
XLI HA3 CA3 . .
XLI CB3 CA3 HB1 .
XLI HB33 CB3 . .
XLI HB23 CB3 . .
XLI HB1 CB3 . .
XLI CM CA3 C3 .
XLI HM2 CM . .
XLI HM3 CM . .
XLI C3 CM CA2 .
XLI H51 C3 . .
XLI O3 C3 H52 .
XLI H52 O3 . .
XLI CA2 C3 N2 .
XLI HA2 CA2 . .
XLI CB2 CA2 CG2 .
XLI HB22 CB2 . .
XLI HB32 CB2 . .
XLI CG2 CB2 CD11 .
XLI HG1 CG2 . .
XLI CD21 CG2 HD24 .
XLI HD26 CD21 . .
XLI HD25 CD21 . .
XLI HD24 CD21 . .
XLI CD11 CG2 HD14 .
XLI HD16 CD11 . .
XLI HD15 CD11 . .
XLI HD14 CD11 . .
XLI N2 CA2 C2 .
XLI H5 N2 . .
XLI C2 N2 CA1 .
XLI O2 C2 . .
XLI CA1 C2 N1 .
XLI HA1 CA1 . .
XLI CB1 CA1 CG1 .
XLI HB21 CB1 . .
XLI HB31 CB1 . .
XLI CG1 CB1 SD .
XLI HG2 CG1 . .
XLI HG3 CG1 . .
XLI SD CG1 CE .
XLI CE SD HE1 .
XLI HE3 CE . .
XLI HE2 CE . .
XLI HE1 CE . .
XLI N1 CA1 C1 .
XLI H4 N1 . .
XLI C1 N1 CA .
XLI O1 C1 . .
XLI CA C1 N .
XLI HA CA . .
XLI CB CA CG .
XLI HB2 CB . .
XLI HB3 CB . .
XLI CG CB CD1 .
XLI HG CG . .
XLI CD2 CG HD21 .
XLI HD23 CD2 . .
XLI HD22 CD2 . .
XLI HD21 CD2 . .
XLI CD1 CG HD11 .
XLI HD13 CD1 . .
XLI HD12 CD1 . .
XLI HD11 CD1 . .
XLI N CA C .
XLI H N . .
XLI C N CH3 .
XLI O C . .
XLI CH3 C H1 .
XLI H3 CH3 . .
XLI H2 CH3 . .
XLI H1 CH3 . 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
XLI O C double 1.220 0.020
XLI CH3 C single 1.500 0.020
XLI C N single 1.330 0.020
XLI H1 CH3 single 1.059 0.020
XLI H2 CH3 single 1.059 0.020
XLI H3 CH3 single 1.059 0.020
XLI N CA single 1.450 0.020
XLI H N single 1.010 0.020
XLI CA C1 single 1.500 0.020
XLI CB CA single 1.524 0.020
XLI HA CA single 1.099 0.020
XLI O1 C1 double 1.220 0.020
XLI C1 N1 single 1.330 0.020
XLI CG CB single 1.524 0.020
XLI HB2 CB single 1.092 0.020
XLI HB3 CB single 1.092 0.020
XLI CD1 CG single 1.524 0.020
XLI CD2 CG single 1.524 0.020
XLI HG CG single 1.099 0.020
XLI HD11 CD1 single 1.059 0.020
XLI HD12 CD1 single 1.059 0.020
XLI HD13 CD1 single 1.059 0.020
XLI HD21 CD2 single 1.059 0.020
XLI HD22 CD2 single 1.059 0.020
XLI HD23 CD2 single 1.059 0.020
XLI N1 CA1 single 1.450 0.020
XLI H4 N1 single 1.010 0.020
XLI CA1 C2 single 1.500 0.020
XLI CB1 CA1 single 1.524 0.020
XLI HA1 CA1 single 1.099 0.020
XLI O2 C2 double 1.220 0.020
XLI C2 N2 single 1.330 0.020
XLI CG1 CB1 single 1.524 0.020
XLI HB21 CB1 single 1.092 0.020
XLI HB31 CB1 single 1.092 0.020
XLI SD CG1 single 1.762 0.020
XLI HG2 CG1 single 1.092 0.020
XLI HG3 CG1 single 1.092 0.020
XLI CE SD single 1.762 0.020
XLI HE1 CE single 1.059 0.020
XLI HE2 CE single 1.059 0.020
XLI HE3 CE single 1.059 0.020
XLI N2 CA2 single 1.450 0.020
XLI H5 N2 single 1.010 0.020
XLI CA2 C3 single 1.524 0.020
XLI CB2 CA2 single 1.524 0.020
XLI HA2 CA2 single 1.099 0.020
XLI O3 C3 single 1.432 0.020
XLI C3 CM single 1.524 0.020
XLI CG2 CB2 single 1.524 0.020
XLI HB22 CB2 single 1.092 0.020
XLI HB32 CB2 single 1.092 0.020
XLI CD11 CG2 single 1.524 0.020
XLI CD21 CG2 single 1.524 0.020
XLI HG1 CG2 single 1.099 0.020
XLI HD14 CD11 single 1.059 0.020
XLI HD15 CD11 single 1.059 0.020
XLI HD16 CD11 single 1.059 0.020
XLI HD24 CD21 single 1.059 0.020
XLI HD25 CD21 single 1.059 0.020
XLI HD26 CD21 single 1.059 0.020
XLI CM CA3 single 1.524 0.020
XLI HM2 CM single 1.092 0.020
XLI HM3 CM single 1.092 0.020
XLI CB3 CA3 single 1.524 0.020
XLI CA3 C4 single 1.500 0.020
XLI HA3 CA3 single 1.099 0.020
XLI HB1 CB3 single 1.059 0.020
XLI HB23 CB3 single 1.059 0.020
XLI HB33 CB3 single 1.059 0.020
XLI C4 O4 double 1.220 0.020
XLI N3 C4 single 1.330 0.020
XLI C11 N3 single 1.450 0.020
XLI C21 C11 single 1.524 0.020
XLI H11 C11 single 1.092 0.020
XLI H12 C11 single 1.092 0.020
XLI HN2 N3 single 1.010 0.020
XLI C31 C21 single 1.524 0.020
XLI H21 C21 single 1.092 0.020
XLI H22 C21 single 1.092 0.020
XLI C41 C31 single 1.513 0.020
XLI H31 C31 single 1.092 0.020
XLI H32 C31 single 1.092 0.020
XLI H41 C41 single 1.059 0.020
XLI H42 C41 single 1.059 0.020
XLI H43 C41 single 1.059 0.020
XLI H51 C3 single 1.099 0.020
XLI H52 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
XLI O4 C4 N3 123.000 3.000
XLI O4 C4 CA3 120.500 3.000
XLI N3 C4 CA3 116.500 3.000
XLI C4 N3 HN2 120.000 3.000
XLI C4 N3 C11 121.500 3.000
XLI HN2 N3 C11 118.500 3.000
XLI N3 C11 H11 109.470 3.000
XLI N3 C11 H12 109.470 3.000
XLI N3 C11 C21 112.000 3.000
XLI H11 C11 H12 107.900 3.000
XLI H11 C11 C21 109.470 3.000
XLI H12 C11 C21 109.470 3.000
XLI C11 C21 H21 109.470 3.000
XLI C11 C21 H22 109.470 3.000
XLI C11 C21 C31 111.000 3.000
XLI H21 C21 H22 107.900 3.000
XLI H21 C21 C31 109.470 3.000
XLI H22 C21 C31 109.470 3.000
XLI C21 C31 H31 109.470 3.000
XLI C21 C31 H32 109.470 3.000
XLI C21 C31 C41 111.000 3.000
XLI H31 C31 H32 107.900 3.000
XLI H31 C31 C41 109.470 3.000
XLI H32 C31 C41 109.470 3.000
XLI C31 C41 H43 109.470 3.000
XLI C31 C41 H42 109.470 3.000
XLI C31 C41 H41 109.470 3.000
XLI H43 C41 H42 109.470 3.000
XLI H43 C41 H41 109.470 3.000
XLI H42 C41 H41 109.470 3.000
XLI C4 CA3 HA3 108.810 3.000
XLI C4 CA3 CB3 109.470 3.000
XLI C4 CA3 CM 109.470 3.000
XLI HA3 CA3 CB3 108.340 3.000
XLI HA3 CA3 CM 108.340 3.000
XLI CB3 CA3 CM 111.000 3.000
XLI CA3 CB3 HB33 109.470 3.000
XLI CA3 CB3 HB23 109.470 3.000
XLI CA3 CB3 HB1 109.470 3.000
XLI HB33 CB3 HB23 109.470 3.000
XLI HB33 CB3 HB1 109.470 3.000
XLI HB23 CB3 HB1 109.470 3.000
XLI CA3 CM HM2 109.470 3.000
XLI CA3 CM HM3 109.470 3.000
XLI CA3 CM C3 111.000 3.000
XLI HM2 CM HM3 107.900 3.000
XLI HM2 CM C3 109.470 3.000
XLI HM3 CM C3 109.470 3.000
XLI CM C3 H51 108.340 3.000
XLI CM C3 O3 109.470 3.000
XLI CM C3 CA2 111.000 3.000
XLI H51 C3 O3 109.470 3.000
XLI H51 C3 CA2 108.340 3.000
XLI O3 C3 CA2 109.470 3.000
XLI C3 O3 H52 109.470 3.000
XLI C3 CA2 HA2 108.340 3.000
XLI C3 CA2 CB2 111.000 3.000
XLI C3 CA2 N2 110.000 3.000
XLI HA2 CA2 CB2 108.340 3.000
XLI HA2 CA2 N2 108.550 3.000
XLI CB2 CA2 N2 110.000 3.000
XLI CA2 CB2 HB22 109.470 3.000
XLI CA2 CB2 HB32 109.470 3.000
XLI CA2 CB2 CG2 111.000 3.000
XLI HB22 CB2 HB32 107.900 3.000
XLI HB22 CB2 CG2 109.470 3.000
XLI HB32 CB2 CG2 109.470 3.000
XLI CB2 CG2 HG1 108.340 3.000
XLI CB2 CG2 CD21 111.000 3.000
XLI CB2 CG2 CD11 111.000 3.000
XLI HG1 CG2 CD21 108.340 3.000
XLI HG1 CG2 CD11 108.340 3.000
XLI CD21 CG2 CD11 111.000 3.000
XLI CG2 CD21 HD26 109.470 3.000
XLI CG2 CD21 HD25 109.470 3.000
XLI CG2 CD21 HD24 109.470 3.000
XLI HD26 CD21 HD25 109.470 3.000
XLI HD26 CD21 HD24 109.470 3.000
XLI HD25 CD21 HD24 109.470 3.000
XLI CG2 CD11 HD16 109.470 3.000
XLI CG2 CD11 HD15 109.470 3.000
XLI CG2 CD11 HD14 109.470 3.000
XLI HD16 CD11 HD15 109.470 3.000
XLI HD16 CD11 HD14 109.470 3.000
XLI HD15 CD11 HD14 109.470 3.000
XLI CA2 N2 H5 118.500 3.000
XLI CA2 N2 C2 121.500 3.000
XLI H5 N2 C2 120.000 3.000
XLI N2 C2 O2 123.000 3.000
XLI N2 C2 CA1 116.500 3.000
XLI O2 C2 CA1 120.500 3.000
XLI C2 CA1 HA1 108.810 3.000
XLI C2 CA1 CB1 109.470 3.000
XLI C2 CA1 N1 111.600 3.000
XLI HA1 CA1 CB1 108.340 3.000
XLI HA1 CA1 N1 108.550 3.000
XLI CB1 CA1 N1 110.000 3.000
XLI CA1 CB1 HB21 109.470 3.000
XLI CA1 CB1 HB31 109.470 3.000
XLI CA1 CB1 CG1 111.000 3.000
XLI HB21 CB1 HB31 107.900 3.000
XLI HB21 CB1 CG1 109.470 3.000
XLI HB31 CB1 CG1 109.470 3.000
XLI CB1 CG1 HG2 109.470 3.000
XLI CB1 CG1 HG3 109.470 3.000
XLI CB1 CG1 SD 109.500 3.000
XLI HG2 CG1 HG3 107.900 3.000
XLI HG2 CG1 SD 109.500 3.000
XLI HG3 CG1 SD 109.500 3.000
XLI CG1 SD CE 102.999 3.000
XLI SD CE HE3 109.500 3.000
XLI SD CE HE2 109.500 3.000
XLI SD CE HE1 109.500 3.000
XLI HE3 CE HE2 109.470 3.000
XLI HE3 CE HE1 109.470 3.000
XLI HE2 CE HE1 109.470 3.000
XLI CA1 N1 H4 118.500 3.000
XLI CA1 N1 C1 121.500 3.000
XLI H4 N1 C1 120.000 3.000
XLI N1 C1 O1 123.000 3.000
XLI N1 C1 CA 116.500 3.000
XLI O1 C1 CA 120.500 3.000
XLI C1 CA HA 108.810 3.000
XLI C1 CA CB 109.470 3.000
XLI C1 CA N 111.600 3.000
XLI HA CA CB 108.340 3.000
XLI HA CA N 108.550 3.000
XLI CB CA N 110.000 3.000
XLI CA CB HB2 109.470 3.000
XLI CA CB HB3 109.470 3.000
XLI CA CB CG 111.000 3.000
XLI HB2 CB HB3 107.900 3.000
XLI HB2 CB CG 109.470 3.000
XLI HB3 CB CG 109.470 3.000
XLI CB CG HG 108.340 3.000
XLI CB CG CD2 111.000 3.000
XLI CB CG CD1 111.000 3.000
XLI HG CG CD2 108.340 3.000
XLI HG CG CD1 108.340 3.000
XLI CD2 CG CD1 111.000 3.000
XLI CG CD2 HD23 109.470 3.000
XLI CG CD2 HD22 109.470 3.000
XLI CG CD2 HD21 109.470 3.000
XLI HD23 CD2 HD22 109.470 3.000
XLI HD23 CD2 HD21 109.470 3.000
XLI HD22 CD2 HD21 109.470 3.000
XLI CG CD1 HD13 109.470 3.000
XLI CG CD1 HD12 109.470 3.000
XLI CG CD1 HD11 109.470 3.000
XLI HD13 CD1 HD12 109.470 3.000
XLI HD13 CD1 HD11 109.470 3.000
XLI HD12 CD1 HD11 109.470 3.000
XLI CA N H 118.500 3.000
XLI CA N C 121.500 3.000
XLI H N C 120.000 3.000
XLI N C O 123.000 3.000
XLI N C CH3 116.500 3.000
XLI O C CH3 123.000 3.000
XLI C CH3 H3 109.470 3.000
XLI C CH3 H2 109.470 3.000
XLI C CH3 H1 109.470 3.000
XLI H3 CH3 H2 109.470 3.000
XLI H3 CH3 H1 109.470 3.000
XLI H2 CH3 H1 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
XLI CONST_1 O4 C4 N3 C11 0.000 0.000 0
XLI var_1 C4 N3 C11 C21 -179.994 20.000 3
XLI var_2 N3 C11 C21 C31 -179.989 20.000 3
XLI var_3 C11 C21 C31 C41 179.984 20.000 3
XLI var_4 C21 C31 C41 H41 179.954 20.000 3
XLI var_5 O4 C4 CA3 CM 0.026 20.000 3
XLI var_6 C4 CA3 CB3 HB1 64.935 20.000 3
XLI var_7 C4 CA3 CM C3 -66.825 20.000 3
XLI var_8 CA3 CM C3 CA2 177.214 20.000 3
XLI var_9 CM C3 O3 H52 -60.009 20.000 1
XLI var_10 CM C3 CA2 N2 60.031 20.000 3
XLI var_11 C3 CA2 CB2 CG2 65.115 20.000 3
XLI var_12 CA2 CB2 CG2 CD11 65.596 20.000 3
XLI var_13 CB2 CG2 CD21 HD24 59.984 20.000 3
XLI var_14 CB2 CG2 CD11 HD14 64.755 20.000 3
XLI var_15 C3 CA2 N2 C2 -150.585 20.000 3
XLI CONST_2 CA2 N2 C2 CA1 180.000 0.000 0
XLI var_16 N2 C2 CA1 N1 179.960 20.000 3
XLI var_17 C2 CA1 CB1 CG1 174.993 20.000 3
XLI var_18 CA1 CB1 CG1 SD 179.987 20.000 3
XLI var_19 CB1 CG1 SD CE -179.996 20.000 1
XLI var_20 CG1 SD CE HE1 -59.975 20.000 1
XLI var_21 C2 CA1 N1 C1 -155.002 20.000 3
XLI CONST_3 CA1 N1 C1 CA 180.000 0.000 0
XLI var_22 N1 C1 CA N 159.983 20.000 3
XLI var_23 C1 CA CB CG 174.963 20.000 3
XLI var_24 CA CB CG CD1 174.974 20.000 3
XLI var_25 CB CG CD2 HD21 179.991 20.000 3
XLI var_26 CB CG CD1 HD11 59.965 20.000 3
XLI var_27 C1 CA N C 59.994 20.000 3
XLI CONST_4 CA N C CH3 180.000 0.000 0
XLI var_28 N C CH3 H1 -89.664 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
XLI chir_01 CA N C1 CB positiv
XLI chir_02 CG CB CD1 CD2 negativ
XLI chir_03 CA1 N1 C2 CB1 positiv
XLI chir_04 CA2 N2 C3 CB2 positiv
XLI chir_05 C3 CA2 O3 CM negativ
XLI chir_06 CG2 CB2 CD11 CD21 negativ
XLI chir_07 CA3 CM CB3 C4 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
XLI plan-1 C 0.020
XLI plan-1 O 0.020
XLI plan-1 CH3 0.020
XLI plan-1 N 0.020
XLI plan-1 H 0.020
XLI plan-2 N 0.020
XLI plan-2 C 0.020
XLI plan-2 CA 0.020
XLI plan-2 H 0.020
XLI plan-3 C1 0.020
XLI plan-3 CA 0.020
XLI plan-3 O1 0.020
XLI plan-3 N1 0.020
XLI plan-3 H4 0.020
XLI plan-4 N1 0.020
XLI plan-4 C1 0.020
XLI plan-4 CA1 0.020
XLI plan-4 H4 0.020
XLI plan-5 C2 0.020
XLI plan-5 CA1 0.020
XLI plan-5 O2 0.020
XLI plan-5 N2 0.020
XLI plan-5 H5 0.020
XLI plan-6 N2 0.020
XLI plan-6 C2 0.020
XLI plan-6 CA2 0.020
XLI plan-6 H5 0.020
XLI plan-7 C4 0.020
XLI plan-7 CA3 0.020
XLI plan-7 O4 0.020
XLI plan-7 N3 0.020
XLI plan-7 HN2 0.020
XLI plan-8 N3 0.020
XLI plan-8 C4 0.020
XLI plan-8 C11 0.020
XLI plan-8 HN2 0.020
# ------------------------------------------------------
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