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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
2NC 2NC 'N-{(2S)-2-[(N-acetyl-L-threonyl-L-is' non-polymer 122 54 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2NC
#
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
2NC O5 O O 0.000 0.000 0.000 0.000
2NC C6 C C 0.000 0.025 1.082 -0.546
2NC N6 N NH2 0.000 1.136 1.486 -1.193
2NC HN2 H H 0.000 1.953 0.889 -1.225
2NC HN1 H H 0.000 1.161 2.389 -1.650
2NC CA5 C CH1 0.000 -1.189 1.977 -0.503
2NC HA5 H H 0.000 -1.534 2.175 -1.527
2NC CB5 C CH2 0.000 -0.825 3.297 0.178
2NC HB23 H H 0.000 0.030 3.746 -0.333
2NC HB33 H H 0.000 -0.565 3.108 1.222
2NC CG5 C CH2 0.000 -2.019 4.251 0.112
2NC HG29 H H 0.000 -2.872 3.800 0.623
2NC HG33 H H 0.000 -2.278 4.437 -0.933
2NC CD4 C CH2 0.000 -1.655 5.573 0.792
2NC HD22 H H 0.000 -0.801 6.021 0.280
2NC HD32 H H 0.000 -1.395 5.384 1.835
2NC NE N NH1 0.000 -2.798 6.486 0.728
2NC HE H H 0.000 -3.655 6.193 0.280
2NC CZ C C 0.000 -2.706 7.736 1.276
2NC NH2 N NH2 1.000 -3.746 8.567 1.217
2NC HH22 H H 0.000 -4.602 8.274 0.768
2NC HH21 H H 0.000 -3.679 9.490 1.622
2NC NH1 N NH2 0.000 -1.577 8.123 1.867
2NC HH12 H H 0.000 -1.509 9.046 2.271
2NC HH11 H H 0.000 -0.787 7.494 1.910
2NC N5 N NH1 0.000 -2.255 1.315 0.253
2NC H8 H H 0.000 -2.374 1.512 1.236
2NC C5 C C 0.000 -3.079 0.445 -0.364
2NC O4 O O 0.000 -2.936 0.209 -1.545
2NC CA4 C CH1 0.000 -4.176 -0.235 0.414
2NC HA4 H H 0.000 -4.854 0.523 0.830
2NC CB4 C CH2 0.000 -3.563 -1.052 1.553
2NC HB22 H H 0.000 -2.930 -0.405 2.164
2NC HB32 H H 0.000 -2.960 -1.860 1.136
2NC CG4 C CH2 0.000 -4.680 -1.640 2.418
2NC HG28 H H 0.000 -5.312 -2.286 1.805
2NC HG32 H H 0.000 -5.283 -0.829 2.832
2NC CD3 C C 0.000 -4.076 -2.443 3.541
2NC NE2 N NH2 0.000 -4.875 -3.059 4.434
2NC HE23 H H 0.000 -4.475 -3.600 5.190
2NC HE22 H H 0.000 -5.883 -2.984 4.354
2NC OE1 O O 0.000 -2.871 -2.535 3.640
2NC N4 N NH1 0.000 -4.925 -1.126 -0.476
2NC H7 H H 0.000 -4.484 -1.501 -1.303
2NC C4 C C 0.000 -6.203 -1.445 -0.190
2NC O3 O O 0.000 -6.733 -0.995 0.804
2NC CA3 C CH1 0.000 -6.974 -2.361 -1.106
2NC HA3 H H 0.000 -6.464 -3.333 -1.165
2NC CB3 C CH2 0.000 -7.052 -1.739 -2.502
2NC HB21 H H 0.000 -7.670 -2.368 -3.145
2NC HB31 H H 0.000 -6.047 -1.666 -2.923
2NC CG3 C CH2 0.000 -7.669 -0.343 -2.405
2NC HG27 H H 0.000 -7.092 0.262 -1.702
2NC HG31 H H 0.000 -8.699 -0.424 -2.052
2NC CD2 C CH2 0.000 -7.652 0.320 -3.784
2NC HD21 H H 0.000 -8.228 -0.286 -4.485
2NC HD31 H H 0.000 -6.621 0.400 -4.135
2NC CE1 C CH3 0.000 -8.269 1.716 -3.687
2NC HE31 H H 0.000 -7.711 2.307 -3.006
2NC HE21 H H 0.000 -8.258 2.178 -4.641
2NC HE11 H H 0.000 -9.270 1.641 -3.345
2NC N3 N NH1 0.000 -8.332 -2.551 -0.578
2NC H6 H H 0.000 -8.814 -1.889 0.012
2NC C3 C CH2 0.000 -8.895 -3.833 -1.022
2NC HC31 H H 0.000 -8.314 -4.653 -0.595
2NC HC32 H H 0.000 -8.854 -3.890 -2.112
2NC CA2 C CH1 0.000 -10.349 -3.940 -0.558
2NC HA2 H H 0.000 -10.381 -3.973 0.540
2NC CB2 C CH2 0.000 -10.972 -5.217 -1.125
2NC HB2 H H 0.000 -10.359 -6.076 -0.844
2NC HB3 H H 0.000 -11.019 -5.146 -2.214
2NC CG C CH2 0.000 -12.384 -5.389 -0.561
2NC HG2 H H 0.000 -12.995 -4.529 -0.842
2NC HG3 H H 0.000 -12.335 -5.459 0.527
2NC CD C CH2 0.000 -13.007 -6.666 -1.129
2NC HD2 H H 0.000 -12.395 -7.525 -0.847
2NC HD3 H H 0.000 -13.054 -6.595 -2.217
2NC CE C CH3 0.000 -14.420 -6.837 -0.565
2NC HE3 H H 0.000 -15.017 -6.004 -0.836
2NC HE2 H H 0.000 -14.856 -7.721 -0.957
2NC HE1 H H 0.000 -14.377 -6.907 0.492
2NC N2 N NH1 0.000 -11.100 -2.777 -1.034
2NC H5 H H 0.000 -10.790 -2.277 -1.855
2NC C2 C C 0.000 -12.206 -2.373 -0.378
2NC O2 O O 0.000 -12.524 -2.912 0.662
2NC CA1 C CH1 0.000 -13.047 -1.255 -0.935
2NC HA1 H H 0.000 -13.381 -1.517 -1.949
2NC CB1 C CH1 0.000 -12.217 0.029 -0.988
2NC HB1 H H 0.000 -11.294 -0.154 -1.556
2NC CG21 C CH3 0.000 -13.027 1.133 -1.672
2NC HG26 H H 0.000 -12.418 1.989 -1.805
2NC HG25 H H 0.000 -13.365 0.791 -2.617
2NC HG24 H H 0.000 -13.862 1.385 -1.071
2NC CG1 C CH2 0.000 -11.861 0.466 0.435
2NC HG12 H H 0.000 -12.770 0.511 1.039
2NC HG13 H H 0.000 -11.395 1.453 0.407
2NC CD1 C CH3 0.000 -10.889 -0.542 1.050
2NC HD13 H H 0.000 -10.127 -0.775 0.350
2NC HD12 H H 0.000 -10.449 -0.127 1.921
2NC HD11 H H 0.000 -11.410 -1.428 1.309
2NC N1 N NH1 0.000 -14.215 -1.047 -0.074
2NC H4 H H 0.000 -14.130 -1.151 0.927
2NC C1 C C 0.000 -15.402 -0.716 -0.619
2NC O1 O O 0.000 -15.486 -0.508 -1.811
2NC CA C CH1 0.000 -16.627 -0.606 0.253
2NC HA H H 0.000 -16.462 0.165 1.019
2NC CB C CH1 0.000 -16.892 -1.951 0.932
2NC HB H H 0.000 -16.066 -2.184 1.619
2NC CG2 C CH3 0.000 -18.203 -1.876 1.719
2NC HG23 H H 0.000 -18.388 -2.807 2.189
2NC HG22 H H 0.000 -18.131 -1.117 2.455
2NC HG21 H H 0.000 -19.000 -1.650 1.058
2NC OG1 O OH1 0.000 -16.990 -2.974 -0.061
2NC HG1 H H 0.000 -17.158 -3.823 0.368
2NC N N NH1 0.000 -17.781 -0.238 -0.570
2NC H H H 0.000 -17.791 -0.460 -1.555
2NC C C C 0.000 -18.831 0.398 -0.012
2NC O O O 0.000 -18.820 0.664 1.171
2NC CH3 C CH3 0.000 -20.016 0.782 -0.860
2NC H3 H H 0.000 -19.702 1.432 -1.635
2NC H2 H H 0.000 -20.445 -0.089 -1.284
2NC H1 H H 0.000 -20.738 1.273 -0.260
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
2NC O5 n/a C6 START
2NC C6 O5 CA5 .
2NC N6 C6 HN1 .
2NC HN2 N6 . .
2NC HN1 N6 . .
2NC CA5 C6 N5 .
2NC HA5 CA5 . .
2NC CB5 CA5 CG5 .
2NC HB23 CB5 . .
2NC HB33 CB5 . .
2NC CG5 CB5 CD4 .
2NC HG29 CG5 . .
2NC HG33 CG5 . .
2NC CD4 CG5 NE .
2NC HD22 CD4 . .
2NC HD32 CD4 . .
2NC NE CD4 CZ .
2NC HE NE . .
2NC CZ NE NH1 .
2NC NH2 CZ HH21 .
2NC HH22 NH2 . .
2NC HH21 NH2 . .
2NC NH1 CZ HH11 .
2NC HH12 NH1 . .
2NC HH11 NH1 . .
2NC N5 CA5 C5 .
2NC H8 N5 . .
2NC C5 N5 CA4 .
2NC O4 C5 . .
2NC CA4 C5 N4 .
2NC HA4 CA4 . .
2NC CB4 CA4 CG4 .
2NC HB22 CB4 . .
2NC HB32 CB4 . .
2NC CG4 CB4 CD3 .
2NC HG28 CG4 . .
2NC HG32 CG4 . .
2NC CD3 CG4 OE1 .
2NC NE2 CD3 HE22 .
2NC HE23 NE2 . .
2NC HE22 NE2 . .
2NC OE1 CD3 . .
2NC N4 CA4 C4 .
2NC H7 N4 . .
2NC C4 N4 CA3 .
2NC O3 C4 . .
2NC CA3 C4 N3 .
2NC HA3 CA3 . .
2NC CB3 CA3 CG3 .
2NC HB21 CB3 . .
2NC HB31 CB3 . .
2NC CG3 CB3 CD2 .
2NC HG27 CG3 . .
2NC HG31 CG3 . .
2NC CD2 CG3 CE1 .
2NC HD21 CD2 . .
2NC HD31 CD2 . .
2NC CE1 CD2 HE11 .
2NC HE31 CE1 . .
2NC HE21 CE1 . .
2NC HE11 CE1 . .
2NC N3 CA3 C3 .
2NC H6 N3 . .
2NC C3 N3 CA2 .
2NC HC31 C3 . .
2NC HC32 C3 . .
2NC CA2 C3 N2 .
2NC HA2 CA2 . .
2NC CB2 CA2 CG .
2NC HB2 CB2 . .
2NC HB3 CB2 . .
2NC CG CB2 CD .
2NC HG2 CG . .
2NC HG3 CG . .
2NC CD CG CE .
2NC HD2 CD . .
2NC HD3 CD . .
2NC CE CD HE1 .
2NC HE3 CE . .
2NC HE2 CE . .
2NC HE1 CE . .
2NC N2 CA2 C2 .
2NC H5 N2 . .
2NC C2 N2 CA1 .
2NC O2 C2 . .
2NC CA1 C2 N1 .
2NC HA1 CA1 . .
2NC CB1 CA1 CG1 .
2NC HB1 CB1 . .
2NC CG21 CB1 HG24 .
2NC HG26 CG21 . .
2NC HG25 CG21 . .
2NC HG24 CG21 . .
2NC CG1 CB1 CD1 .
2NC HG12 CG1 . .
2NC HG13 CG1 . .
2NC CD1 CG1 HD11 .
2NC HD13 CD1 . .
2NC HD12 CD1 . .
2NC HD11 CD1 . .
2NC N1 CA1 C1 .
2NC H4 N1 . .
2NC C1 N1 CA .
2NC O1 C1 . .
2NC CA C1 N .
2NC HA CA . .
2NC CB CA OG1 .
2NC HB CB . .
2NC CG2 CB HG21 .
2NC HG23 CG2 . .
2NC HG22 CG2 . .
2NC HG21 CG2 . .
2NC OG1 CB HG1 .
2NC HG1 OG1 . .
2NC N CA C .
2NC H N . .
2NC C N CH3 .
2NC O C . .
2NC CH3 C H1 .
2NC H3 CH3 . .
2NC H2 CH3 . .
2NC 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
2NC O C double 1.220 0.020
2NC CH3 C single 1.500 0.020
2NC H1 CH3 single 1.059 0.020
2NC H2 CH3 single 1.059 0.020
2NC H3 CH3 single 1.059 0.020
2NC N CA single 1.450 0.020
2NC H N single 1.010 0.020
2NC CA C1 single 1.500 0.020
2NC CB CA single 1.524 0.020
2NC HA CA single 1.099 0.020
2NC O1 C1 double 1.220 0.020
2NC OG1 CB single 1.432 0.020
2NC CG2 CB single 1.524 0.020
2NC HB CB single 1.099 0.020
2NC HG1 OG1 single 0.967 0.020
2NC HG21 CG2 single 1.059 0.020
2NC HG22 CG2 single 1.059 0.020
2NC HG23 CG2 single 1.059 0.020
2NC N1 CA1 single 1.450 0.020
2NC H4 N1 single 1.010 0.020
2NC CA1 C2 single 1.500 0.020
2NC CB1 CA1 single 1.524 0.020
2NC HA1 CA1 single 1.099 0.020
2NC O2 C2 double 1.220 0.020
2NC CG1 CB1 single 1.524 0.020
2NC CG21 CB1 single 1.524 0.020
2NC HB1 CB1 single 1.099 0.020
2NC CD1 CG1 single 1.513 0.020
2NC HG12 CG1 single 1.092 0.020
2NC HG13 CG1 single 1.092 0.020
2NC HG24 CG21 single 1.059 0.020
2NC HG25 CG21 single 1.059 0.020
2NC HG26 CG21 single 1.059 0.020
2NC HD11 CD1 single 1.059 0.020
2NC HD12 CD1 single 1.059 0.020
2NC HD13 CD1 single 1.059 0.020
2NC N2 CA2 single 1.450 0.020
2NC H5 N2 single 1.010 0.020
2NC CA2 C3 single 1.524 0.020
2NC CB2 CA2 single 1.524 0.020
2NC HA2 CA2 single 1.099 0.020
2NC CG CB2 single 1.524 0.020
2NC HB2 CB2 single 1.092 0.020
2NC HB3 CB2 single 1.092 0.020
2NC CD CG single 1.524 0.020
2NC HG2 CG single 1.092 0.020
2NC HG3 CG single 1.092 0.020
2NC CE CD single 1.513 0.020
2NC HD2 CD single 1.092 0.020
2NC HD3 CD single 1.092 0.020
2NC HE1 CE single 1.059 0.020
2NC HE2 CE single 1.059 0.020
2NC HE3 CE single 1.059 0.020
2NC N3 CA3 single 1.450 0.020
2NC H6 N3 single 1.010 0.020
2NC CA3 C4 single 1.500 0.020
2NC CB3 CA3 single 1.524 0.020
2NC HA3 CA3 single 1.099 0.020
2NC O3 C4 double 1.220 0.020
2NC CG3 CB3 single 1.524 0.020
2NC HB21 CB3 single 1.092 0.020
2NC HB31 CB3 single 1.092 0.020
2NC CD2 CG3 single 1.524 0.020
2NC HG27 CG3 single 1.092 0.020
2NC HG31 CG3 single 1.092 0.020
2NC CE1 CD2 single 1.513 0.020
2NC HD21 CD2 single 1.092 0.020
2NC HD31 CD2 single 1.092 0.020
2NC HE11 CE1 single 1.059 0.020
2NC HE21 CE1 single 1.059 0.020
2NC HE31 CE1 single 1.059 0.020
2NC N4 CA4 single 1.450 0.020
2NC H7 N4 single 1.010 0.020
2NC CA4 C5 single 1.500 0.020
2NC CB4 CA4 single 1.524 0.020
2NC HA4 CA4 single 1.099 0.020
2NC O4 C5 double 1.220 0.020
2NC CG4 CB4 single 1.524 0.020
2NC HB22 CB4 single 1.092 0.020
2NC HB32 CB4 single 1.092 0.020
2NC CD3 CG4 single 1.510 0.020
2NC HG28 CG4 single 1.092 0.020
2NC HG32 CG4 single 1.092 0.020
2NC OE1 CD3 double 1.220 0.020
2NC NE2 CD3 single 1.332 0.020
2NC HE22 NE2 single 1.010 0.020
2NC HE23 NE2 single 1.010 0.020
2NC N5 CA5 single 1.450 0.020
2NC H8 N5 single 1.010 0.020
2NC CA5 C6 single 1.500 0.020
2NC CB5 CA5 single 1.524 0.020
2NC HA5 CA5 single 1.099 0.020
2NC C6 O5 double 1.220 0.020
2NC CG5 CB5 single 1.524 0.020
2NC HB23 CB5 single 1.092 0.020
2NC HB33 CB5 single 1.092 0.020
2NC CD4 CG5 single 1.524 0.020
2NC HG29 CG5 single 1.092 0.020
2NC HG33 CG5 single 1.092 0.020
2NC NE CD4 single 1.450 0.020
2NC HD22 CD4 single 1.092 0.020
2NC HD32 CD4 single 1.092 0.020
2NC CZ NE single 1.330 0.020
2NC HE NE single 1.010 0.020
2NC NH1 CZ single 1.332 0.020
2NC NH2 CZ double 1.332 0.020
2NC HH11 NH1 single 1.010 0.020
2NC HH12 NH1 single 1.010 0.020
2NC HH21 NH2 single 1.010 0.020
2NC HH22 NH2 single 1.010 0.020
2NC HN1 N6 single 1.010 0.020
2NC HN2 N6 single 1.010 0.020
2NC C N single 1.330 0.020
2NC C1 N1 single 1.330 0.020
2NC C2 N2 single 1.330 0.020
2NC C3 N3 single 1.450 0.020
2NC C4 N4 single 1.330 0.020
2NC C5 N5 single 1.330 0.020
2NC HC31 C3 single 1.092 0.020
2NC HC32 C3 single 1.092 0.020
2NC N6 C6 single 1.332 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
2NC O5 C6 N6 123.000 3.000
2NC O5 C6 CA5 120.500 3.000
2NC N6 C6 CA5 120.000 3.000
2NC C6 N6 HN2 120.000 3.000
2NC C6 N6 HN1 120.000 3.000
2NC HN2 N6 HN1 120.000 3.000
2NC C6 CA5 HA5 108.810 3.000
2NC C6 CA5 CB5 109.470 3.000
2NC C6 CA5 N5 111.600 3.000
2NC HA5 CA5 CB5 108.340 3.000
2NC HA5 CA5 N5 108.550 3.000
2NC CB5 CA5 N5 110.000 3.000
2NC CA5 CB5 HB23 109.470 3.000
2NC CA5 CB5 HB33 109.470 3.000
2NC CA5 CB5 CG5 111.000 3.000
2NC HB23 CB5 HB33 107.900 3.000
2NC HB23 CB5 CG5 109.470 3.000
2NC HB33 CB5 CG5 109.470 3.000
2NC CB5 CG5 HG29 109.470 3.000
2NC CB5 CG5 HG33 109.470 3.000
2NC CB5 CG5 CD4 111.000 3.000
2NC HG29 CG5 HG33 107.900 3.000
2NC HG29 CG5 CD4 109.470 3.000
2NC HG33 CG5 CD4 109.470 3.000
2NC CG5 CD4 HD22 109.470 3.000
2NC CG5 CD4 HD32 109.470 3.000
2NC CG5 CD4 NE 112.000 3.000
2NC HD22 CD4 HD32 107.900 3.000
2NC HD22 CD4 NE 109.470 3.000
2NC HD32 CD4 NE 109.470 3.000
2NC CD4 NE HE 118.500 3.000
2NC CD4 NE CZ 121.500 3.000
2NC HE NE CZ 120.000 3.000
2NC NE CZ NH2 120.000 3.000
2NC NE CZ NH1 120.000 3.000
2NC NH2 CZ NH1 120.000 3.000
2NC CZ NH2 HH22 120.000 3.000
2NC CZ NH2 HH21 120.000 3.000
2NC HH22 NH2 HH21 120.000 3.000
2NC CZ NH1 HH12 120.000 3.000
2NC CZ NH1 HH11 120.000 3.000
2NC HH12 NH1 HH11 120.000 3.000
2NC CA5 N5 H8 118.500 3.000
2NC CA5 N5 C5 121.500 3.000
2NC H8 N5 C5 120.000 3.000
2NC N5 C5 O4 123.000 3.000
2NC N5 C5 CA4 116.500 3.000
2NC O4 C5 CA4 120.500 3.000
2NC C5 CA4 HA4 108.810 3.000
2NC C5 CA4 CB4 109.470 3.000
2NC C5 CA4 N4 111.600 3.000
2NC HA4 CA4 CB4 108.340 3.000
2NC HA4 CA4 N4 108.550 3.000
2NC CB4 CA4 N4 110.000 3.000
2NC CA4 CB4 HB22 109.470 3.000
2NC CA4 CB4 HB32 109.470 3.000
2NC CA4 CB4 CG4 111.000 3.000
2NC HB22 CB4 HB32 107.900 3.000
2NC HB22 CB4 CG4 109.470 3.000
2NC HB32 CB4 CG4 109.470 3.000
2NC CB4 CG4 HG28 109.470 3.000
2NC CB4 CG4 HG32 109.470 3.000
2NC CB4 CG4 CD3 109.470 3.000
2NC HG28 CG4 HG32 107.900 3.000
2NC HG28 CG4 CD3 109.470 3.000
2NC HG32 CG4 CD3 109.470 3.000
2NC CG4 CD3 NE2 116.500 3.000
2NC CG4 CD3 OE1 120.500 3.000
2NC NE2 CD3 OE1 123.000 3.000
2NC CD3 NE2 HE23 120.000 3.000
2NC CD3 NE2 HE22 120.000 3.000
2NC HE23 NE2 HE22 120.000 3.000
2NC CA4 N4 H7 118.500 3.000
2NC CA4 N4 C4 121.500 3.000
2NC H7 N4 C4 120.000 3.000
2NC N4 C4 O3 123.000 3.000
2NC N4 C4 CA3 116.500 3.000
2NC O3 C4 CA3 120.500 3.000
2NC C4 CA3 HA3 108.810 3.000
2NC C4 CA3 CB3 109.470 3.000
2NC C4 CA3 N3 111.600 3.000
2NC HA3 CA3 CB3 108.340 3.000
2NC HA3 CA3 N3 108.550 3.000
2NC CB3 CA3 N3 110.000 3.000
2NC CA3 CB3 HB21 109.470 3.000
2NC CA3 CB3 HB31 109.470 3.000
2NC CA3 CB3 CG3 111.000 3.000
2NC HB21 CB3 HB31 107.900 3.000
2NC HB21 CB3 CG3 109.470 3.000
2NC HB31 CB3 CG3 109.470 3.000
2NC CB3 CG3 HG27 109.470 3.000
2NC CB3 CG3 HG31 109.470 3.000
2NC CB3 CG3 CD2 111.000 3.000
2NC HG27 CG3 HG31 107.900 3.000
2NC HG27 CG3 CD2 109.470 3.000
2NC HG31 CG3 CD2 109.470 3.000
2NC CG3 CD2 HD21 109.470 3.000
2NC CG3 CD2 HD31 109.470 3.000
2NC CG3 CD2 CE1 111.000 3.000
2NC HD21 CD2 HD31 107.900 3.000
2NC HD21 CD2 CE1 109.470 3.000
2NC HD31 CD2 CE1 109.470 3.000
2NC CD2 CE1 HE31 109.470 3.000
2NC CD2 CE1 HE21 109.470 3.000
2NC CD2 CE1 HE11 109.470 3.000
2NC HE31 CE1 HE21 109.470 3.000
2NC HE31 CE1 HE11 109.470 3.000
2NC HE21 CE1 HE11 109.470 3.000
2NC CA3 N3 H6 118.500 3.000
2NC CA3 N3 C3 120.000 3.000
2NC H6 N3 C3 118.500 3.000
2NC N3 C3 HC31 109.470 3.000
2NC N3 C3 HC32 109.470 3.000
2NC N3 C3 CA2 110.000 3.000
2NC HC31 C3 HC32 107.900 3.000
2NC HC31 C3 CA2 109.470 3.000
2NC HC32 C3 CA2 109.470 3.000
2NC C3 CA2 HA2 108.340 3.000
2NC C3 CA2 CB2 109.470 3.000
2NC C3 CA2 N2 110.000 3.000
2NC HA2 CA2 CB2 108.340 3.000
2NC HA2 CA2 N2 108.550 3.000
2NC CB2 CA2 N2 110.000 3.000
2NC CA2 CB2 HB2 109.470 3.000
2NC CA2 CB2 HB3 109.470 3.000
2NC CA2 CB2 CG 111.000 3.000
2NC HB2 CB2 HB3 107.900 3.000
2NC HB2 CB2 CG 109.470 3.000
2NC HB3 CB2 CG 109.470 3.000
2NC CB2 CG HG2 109.470 3.000
2NC CB2 CG HG3 109.470 3.000
2NC CB2 CG CD 111.000 3.000
2NC HG2 CG HG3 107.900 3.000
2NC HG2 CG CD 109.470 3.000
2NC HG3 CG CD 109.470 3.000
2NC CG CD HD2 109.470 3.000
2NC CG CD HD3 109.470 3.000
2NC CG CD CE 111.000 3.000
2NC HD2 CD HD3 107.900 3.000
2NC HD2 CD CE 109.470 3.000
2NC HD3 CD CE 109.470 3.000
2NC CD CE HE3 109.470 3.000
2NC CD CE HE2 109.470 3.000
2NC CD CE HE1 109.470 3.000
2NC HE3 CE HE2 109.470 3.000
2NC HE3 CE HE1 109.470 3.000
2NC HE2 CE HE1 109.470 3.000
2NC CA2 N2 H5 118.500 3.000
2NC CA2 N2 C2 121.500 3.000
2NC H5 N2 C2 120.000 3.000
2NC N2 C2 O2 123.000 3.000
2NC N2 C2 CA1 116.500 3.000
2NC O2 C2 CA1 120.500 3.000
2NC C2 CA1 HA1 108.810 3.000
2NC C2 CA1 CB1 109.470 3.000
2NC C2 CA1 N1 111.600 3.000
2NC HA1 CA1 CB1 108.340 3.000
2NC HA1 CA1 N1 108.550 3.000
2NC CB1 CA1 N1 110.000 3.000
2NC CA1 CB1 HB1 108.340 3.000
2NC CA1 CB1 CG21 111.000 3.000
2NC CA1 CB1 CG1 111.000 3.000
2NC HB1 CB1 CG21 108.340 3.000
2NC HB1 CB1 CG1 108.340 3.000
2NC CG21 CB1 CG1 111.000 3.000
2NC CB1 CG21 HG26 109.470 3.000
2NC CB1 CG21 HG25 109.470 3.000
2NC CB1 CG21 HG24 109.470 3.000
2NC HG26 CG21 HG25 109.470 3.000
2NC HG26 CG21 HG24 109.470 3.000
2NC HG25 CG21 HG24 109.470 3.000
2NC CB1 CG1 HG12 109.470 3.000
2NC CB1 CG1 HG13 109.470 3.000
2NC CB1 CG1 CD1 111.000 3.000
2NC HG12 CG1 HG13 107.900 3.000
2NC HG12 CG1 CD1 109.470 3.000
2NC HG13 CG1 CD1 109.470 3.000
2NC CG1 CD1 HD13 109.470 3.000
2NC CG1 CD1 HD12 109.470 3.000
2NC CG1 CD1 HD11 109.470 3.000
2NC HD13 CD1 HD12 109.470 3.000
2NC HD13 CD1 HD11 109.470 3.000
2NC HD12 CD1 HD11 109.470 3.000
2NC CA1 N1 H4 118.500 3.000
2NC CA1 N1 C1 121.500 3.000
2NC H4 N1 C1 120.000 3.000
2NC N1 C1 O1 123.000 3.000
2NC N1 C1 CA 116.500 3.000
2NC O1 C1 CA 120.500 3.000
2NC C1 CA HA 108.810 3.000
2NC C1 CA CB 109.470 3.000
2NC C1 CA N 111.600 3.000
2NC HA CA CB 108.340 3.000
2NC HA CA N 108.550 3.000
2NC CB CA N 110.000 3.000
2NC CA CB HB 108.340 3.000
2NC CA CB CG2 111.000 3.000
2NC CA CB OG1 109.470 3.000
2NC HB CB CG2 108.340 3.000
2NC HB CB OG1 109.470 3.000
2NC CG2 CB OG1 109.470 3.000
2NC CB CG2 HG23 109.470 3.000
2NC CB CG2 HG22 109.470 3.000
2NC CB CG2 HG21 109.470 3.000
2NC HG23 CG2 HG22 109.470 3.000
2NC HG23 CG2 HG21 109.470 3.000
2NC HG22 CG2 HG21 109.470 3.000
2NC CB OG1 HG1 109.470 3.000
2NC CA N H 118.500 3.000
2NC CA N C 121.500 3.000
2NC H N C 120.000 3.000
2NC N C O 123.000 3.000
2NC N C CH3 116.500 3.000
2NC O C CH3 123.000 3.000
2NC C CH3 H3 109.470 3.000
2NC C CH3 H2 109.470 3.000
2NC C CH3 H1 109.470 3.000
2NC H3 CH3 H2 109.470 3.000
2NC H3 CH3 H1 109.470 3.000
2NC 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
2NC CONST_1 O5 C6 N6 HN1 180.000 0.000 0
2NC var_1 O5 C6 CA5 N5 0.010 20.000 3
2NC var_2 C6 CA5 CB5 CG5 175.032 20.000 3
2NC var_3 CA5 CB5 CG5 CD4 -179.955 20.000 3
2NC var_4 CB5 CG5 CD4 NE -179.998 20.000 3
2NC var_5 CG5 CD4 NE CZ 179.949 20.000 3
2NC CONST_2 CD4 NE CZ NH1 0.000 0.000 0
2NC CONST_3 NE CZ NH2 HH21 180.000 0.000 0
2NC CONST_4 NE CZ NH1 HH11 0.000 0.000 0
2NC var_6 C6 CA5 N5 C5 -85.004 20.000 3
2NC CONST_5 CA5 N5 C5 CA4 180.000 0.000 0
2NC var_7 N5 C5 CA4 N4 -179.990 20.000 3
2NC var_8 C5 CA4 CB4 CG4 174.985 20.000 3
2NC var_9 CA4 CB4 CG4 CD3 -179.954 20.000 3
2NC var_10 CB4 CG4 CD3 OE1 0.073 20.000 3
2NC CONST_6 CG4 CD3 NE2 HE22 0.000 0.000 0
2NC var_11 C5 CA4 N4 C4 -154.987 20.000 3
2NC CONST_7 CA4 N4 C4 CA3 180.000 0.000 0
2NC var_12 N4 C4 CA3 N3 179.981 20.000 3
2NC var_13 C4 CA3 CB3 CG3 -55.922 20.000 3
2NC var_14 CA3 CB3 CG3 CD2 175.822 20.000 3
2NC var_15 CB3 CG3 CD2 CE1 180.000 20.000 3
2NC var_16 CG3 CD2 CE1 HE11 -60.007 20.000 3
2NC var_17 C4 CA3 N3 C3 -153.942 20.000 3
2NC var_18 CA3 N3 C3 CA2 -175.025 20.000 3
2NC var_19 N3 C3 CA2 N2 55.064 20.000 3
2NC var_20 C3 CA2 CB2 CG 174.997 20.000 3
2NC var_21 CA2 CB2 CG CD 180.000 20.000 3
2NC var_22 CB2 CG CD CE -179.967 20.000 3
2NC var_23 CG CD CE HE1 -60.046 20.000 3
2NC var_24 C3 CA2 N2 C2 -154.985 20.000 3
2NC CONST_8 CA2 N2 C2 CA1 180.000 0.000 0
2NC var_25 N2 C2 CA1 N1 177.531 20.000 3
2NC var_26 C2 CA1 CB1 CG1 -65.172 20.000 3
2NC var_27 CA1 CB1 CG21 HG24 66.176 20.000 3
2NC var_28 CA1 CB1 CG1 CD1 67.993 20.000 3
2NC var_29 CB1 CG1 CD1 HD11 -74.479 20.000 3
2NC var_30 C2 CA1 N1 C1 -143.581 20.000 3
2NC CONST_9 CA1 N1 C1 CA 180.000 0.000 0
2NC var_31 N1 C1 CA N -179.987 20.000 3
2NC var_32 C1 CA CB OG1 -55.031 20.000 3
2NC var_33 CA CB CG2 HG21 59.963 20.000 3
2NC var_34 CA CB OG1 HG1 -179.968 20.000 1
2NC var_35 C1 CA N C -154.943 20.000 3
2NC CONST_10 CA N C CH3 180.000 0.000 0
2NC var_36 N C CH3 H1 -179.749 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
2NC chir_01 CA N C1 CB positiv
2NC chir_02 CB CA OG1 CG2 positiv
2NC chir_03 CA1 N1 C2 CB1 positiv
2NC chir_04 CB1 CA1 CG1 CG21 positiv
2NC chir_05 CA2 N2 C3 CB2 positiv
2NC chir_06 CA3 N3 C4 CB3 positiv
2NC chir_07 CA4 N4 C5 CB4 positiv
2NC chir_08 CA5 N5 C6 CB5 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
2NC plan-1 C 0.020
2NC plan-1 O 0.020
2NC plan-1 CH3 0.020
2NC plan-1 N 0.020
2NC plan-1 H 0.020
2NC plan-2 N 0.020
2NC plan-2 C 0.020
2NC plan-2 CA 0.020
2NC plan-2 H 0.020
2NC plan-3 C1 0.020
2NC plan-3 CA 0.020
2NC plan-3 O1 0.020
2NC plan-3 N1 0.020
2NC plan-3 H4 0.020
2NC plan-4 N1 0.020
2NC plan-4 C1 0.020
2NC plan-4 CA1 0.020
2NC plan-4 H4 0.020
2NC plan-5 C2 0.020
2NC plan-5 CA1 0.020
2NC plan-5 O2 0.020
2NC plan-5 N2 0.020
2NC plan-5 H5 0.020
2NC plan-6 N2 0.020
2NC plan-6 C2 0.020
2NC plan-6 CA2 0.020
2NC plan-6 H5 0.020
2NC plan-7 N3 0.020
2NC plan-7 C3 0.020
2NC plan-7 CA3 0.020
2NC plan-7 H6 0.020
2NC plan-8 C4 0.020
2NC plan-8 CA3 0.020
2NC plan-8 O3 0.020
2NC plan-8 N4 0.020
2NC plan-8 H7 0.020
2NC plan-9 N4 0.020
2NC plan-9 C4 0.020
2NC plan-9 CA4 0.020
2NC plan-9 H7 0.020
2NC plan-10 C5 0.020
2NC plan-10 CA4 0.020
2NC plan-10 O4 0.020
2NC plan-10 N5 0.020
2NC plan-10 H8 0.020
2NC plan-11 CD3 0.020
2NC plan-11 CG4 0.020
2NC plan-11 OE1 0.020
2NC plan-11 NE2 0.020
2NC plan-11 HE23 0.020
2NC plan-11 HE22 0.020
2NC plan-12 NE2 0.020
2NC plan-12 CD3 0.020
2NC plan-12 HE22 0.020
2NC plan-12 HE23 0.020
2NC plan-13 N5 0.020
2NC plan-13 C5 0.020
2NC plan-13 CA5 0.020
2NC plan-13 H8 0.020
2NC plan-14 C6 0.020
2NC plan-14 CA5 0.020
2NC plan-14 O5 0.020
2NC plan-14 N6 0.020
2NC plan-14 HN2 0.020
2NC plan-14 HN1 0.020
2NC plan-15 NE 0.020
2NC plan-15 CD4 0.020
2NC plan-15 CZ 0.020
2NC plan-15 HE 0.020
2NC plan-16 CZ 0.020
2NC plan-16 NE 0.020
2NC plan-16 NH1 0.020
2NC plan-16 NH2 0.020
2NC plan-16 HH21 0.020
2NC plan-16 HH22 0.020
2NC plan-16 HE 0.020
2NC plan-16 HH12 0.020
2NC plan-16 HH11 0.020
2NC plan-17 NH1 0.020
2NC plan-17 CZ 0.020
2NC plan-17 HH11 0.020
2NC plan-17 HH12 0.020
2NC plan-18 N6 0.020
2NC plan-18 C6 0.020
2NC plan-18 HN1 0.020
2NC plan-18 HN2 0.020
# ------------------------------------------------------
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