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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
XR2 XR2 '1-METHYL-9-[12-(9-METHYLPHENAZIN-10-' non-polymer 82 44 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_XR2
#
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
XR2 "O'" O O 0.000 0.000 0.000 0.000
XR2 "C'" C C 0.000 -0.737 -0.834 0.515
XR2 "C1'" C CR6 0.000 -1.549 -1.736 -0.321
XR2 CBX C CR66 0.000 -2.931 -1.458 -0.797
XR2 NAX N NR16 1.000 -3.552 -0.368 -0.508
XR2 "H10'" H H 0.000 -3.083 0.352 0.077
XR2 CEX C CR66 0.000 -4.851 -0.143 -0.975
XR2 "C9'" C CR6 0.000 -5.502 1.048 -0.647
XR2 C9X C CH3 0.000 -4.869 2.114 0.188
XR2 "H93'" H H 0.000 -3.945 1.762 0.565
XR2 "H92'" H H 0.000 -4.704 2.974 -0.407
XR2 "H91'" H H 0.000 -5.511 2.357 0.992
XR2 "C8'" C CR16 0.000 -6.797 1.266 -1.115
XR2 "H8'" H H 0.000 -7.312 2.186 -0.870
XR2 "C7'" C CR16 0.000 -7.430 0.301 -1.900
XR2 "H7'" H H 0.000 -8.436 0.473 -2.260
XR2 "C6'" C CR16 0.000 -6.769 -0.888 -2.222
XR2 "H6'" H H 0.000 -7.266 -1.632 -2.831
XR2 CDX C CR66 0.000 -5.470 -1.122 -1.761
XR2 "N5'" N NRD6 0.000 -4.823 -2.323 -2.095
XR2 CCX C CR66 0.000 -3.617 -2.506 -1.649
XR2 "C4'" C CR16 0.000 -2.871 -3.743 -1.959
XR2 "H4'" H H 0.000 -3.322 -4.519 -2.565
XR2 "C3'" C CR16 0.000 -1.632 -3.890 -1.482
XR2 "H3'" H H 0.000 -1.094 -4.801 -1.717
XR2 "C2'" C CR16 0.000 -0.976 -2.897 -0.670
XR2 "H2'" H H 0.000 0.031 -3.098 -0.324
XR2 "N'" N NH1 0.000 -0.931 -1.074 1.842
XR2 "HN'" H H 0.000 -1.576 -1.801 2.120
XR2 "CA'" C CH2 0.000 -0.224 -0.299 2.886
XR2 "HA1'" H H 0.000 0.748 0.014 2.499
XR2 "HA2'" H H 0.000 -0.079 -0.933 3.763
XR2 "CB'" C CH2 0.000 -1.034 0.923 3.271
XR2 "HB1'" H H 0.000 -1.142 1.575 2.401
XR2 "HB2'" H H 0.000 -0.517 1.463 4.067
XR2 "NG'" N NT2 1.000 -2.381 0.504 3.748
XR2 "HG1'" H H 0.000 -2.231 -0.162 4.523
XR2 "HG2'" H H 0.000 -2.840 0.018 2.962
XR2 "CD'" C CH2 0.000 -3.241 1.619 4.212
XR2 "HD1'" H H 0.000 -3.385 2.322 3.389
XR2 "HD2'" H H 0.000 -2.745 2.129 5.041
XR2 CD C CH2 0.000 -4.587 1.095 4.673
XR2 HD1 H H 0.000 -5.180 1.928 5.056
XR2 HD2 H H 0.000 -4.430 0.365 5.469
XR2 NG N NT2 1.000 -5.309 0.449 3.542
XR2 HG1 H H 0.000 -4.728 -0.346 3.230
XR2 HG2 H H 0.000 -5.368 1.149 2.785
XR2 CB C CH2 0.000 -6.669 -0.033 3.880
XR2 HB1 H H 0.000 -7.266 0.802 4.253
XR2 HB2 H H 0.000 -6.599 -0.802 4.651
XR2 CA C CH2 0.000 -7.329 -0.615 2.643
XR2 HA1 H H 0.000 -7.435 0.172 1.893
XR2 HA2 H H 0.000 -8.316 -0.996 2.911
XR2 N N NH1 0.000 -6.524 -1.690 2.105
XR2 HN H H 0.000 -5.819 -1.465 1.418
XR2 C C C 0.000 -6.674 -3.010 2.486
XR2 O O O 0.000 -7.483 -3.445 3.304
XR2 C1 C CR6 0.000 -5.743 -3.912 1.797
XR2 C11 C CR66 0.000 -4.385 -4.279 2.277
XR2 N10 N NR16 1.000 -3.897 -3.821 3.377
XR2 H10 H H 0.000 -4.462 -3.171 3.960
XR2 C14 C CR66 0.000 -2.614 -4.189 3.795
XR2 C9 C CR6 0.000 -2.109 -3.678 4.992
XR2 C9A C CH3 0.000 -2.883 -2.743 5.866
XR2 H93 H H 0.000 -3.907 -2.787 5.605
XR2 H92 H H 0.000 -2.762 -3.028 6.877
XR2 H91 H H 0.000 -2.524 -1.757 5.729
XR2 C8 C CR16 0.000 -0.830 -4.048 5.403
XR2 H8 H H 0.000 -0.427 -3.659 6.330
XR2 C7 C CR16 0.000 -0.068 -4.920 4.624
XR2 H7 H H 0.000 0.925 -5.205 4.947
XR2 C6 C CR16 0.000 -0.584 -5.427 3.428
XR2 H6 H H 0.000 0.012 -6.104 2.829
XR2 C13 C CR66 0.000 -1.865 -5.065 3.000
XR2 N5 N NRD6 0.000 -2.366 -5.584 1.795
XR2 C12 C CR66 0.000 -3.559 -5.226 1.431
XR2 C4 C CR16 0.000 -4.156 -5.731 0.176
XR2 H4 H H 0.000 -3.602 -6.411 -0.461
XR2 C3 C CR16 0.000 -5.386 -5.338 -0.162
XR2 H3 H H 0.000 -5.813 -5.715 -1.083
XR2 C2 C CR16 0.000 -6.174 -4.437 0.640
XR2 H2 H H 0.000 -7.164 -4.170 0.291
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
XR2 "O'" n/a "C'" START
XR2 "C'" "O'" "N'" .
XR2 "C1'" "C'" CBX .
XR2 CBX "C1'" CCX .
XR2 NAX CBX CEX .
XR2 "H10'" NAX . .
XR2 CEX NAX "C9'" .
XR2 "C9'" CEX "C8'" .
XR2 C9X "C9'" "H91'" .
XR2 "H93'" C9X . .
XR2 "H92'" C9X . .
XR2 "H91'" C9X . .
XR2 "C8'" "C9'" "C7'" .
XR2 "H8'" "C8'" . .
XR2 "C7'" "C8'" "C6'" .
XR2 "H7'" "C7'" . .
XR2 "C6'" "C7'" CDX .
XR2 "H6'" "C6'" . .
XR2 CDX "C6'" "N5'" .
XR2 "N5'" CDX . .
XR2 CCX CBX "C4'" .
XR2 "C4'" CCX "C3'" .
XR2 "H4'" "C4'" . .
XR2 "C3'" "C4'" "C2'" .
XR2 "H3'" "C3'" . .
XR2 "C2'" "C3'" "H2'" .
XR2 "H2'" "C2'" . .
XR2 "N'" "C'" "CA'" .
XR2 "HN'" "N'" . .
XR2 "CA'" "N'" "CB'" .
XR2 "HA1'" "CA'" . .
XR2 "HA2'" "CA'" . .
XR2 "CB'" "CA'" "NG'" .
XR2 "HB1'" "CB'" . .
XR2 "HB2'" "CB'" . .
XR2 "NG'" "CB'" "CD'" .
XR2 "HG1'" "NG'" . .
XR2 "HG2'" "NG'" . .
XR2 "CD'" "NG'" CD .
XR2 "HD1'" "CD'" . .
XR2 "HD2'" "CD'" . .
XR2 CD "CD'" NG .
XR2 HD1 CD . .
XR2 HD2 CD . .
XR2 NG CD CB .
XR2 HG1 NG . .
XR2 HG2 NG . .
XR2 CB NG CA .
XR2 HB1 CB . .
XR2 HB2 CB . .
XR2 CA CB N .
XR2 HA1 CA . .
XR2 HA2 CA . .
XR2 N CA C .
XR2 HN N . .
XR2 C N C1 .
XR2 O C . .
XR2 C1 C C11 .
XR2 C11 C1 N10 .
XR2 N10 C11 C14 .
XR2 H10 N10 . .
XR2 C14 N10 C9 .
XR2 C9 C14 C8 .
XR2 C9A C9 H91 .
XR2 H93 C9A . .
XR2 H92 C9A . .
XR2 H91 C9A . .
XR2 C8 C9 C7 .
XR2 H8 C8 . .
XR2 C7 C8 C6 .
XR2 H7 C7 . .
XR2 C6 C7 C13 .
XR2 H6 C6 . .
XR2 C13 C6 N5 .
XR2 N5 C13 C12 .
XR2 C12 N5 C4 .
XR2 C4 C12 C3 .
XR2 H4 C4 . .
XR2 C3 C4 C2 .
XR2 H3 C3 . .
XR2 C2 C3 H2 .
XR2 H2 C2 . END
XR2 C1 C2 . ADD
XR2 C12 C11 . ADD
XR2 C13 C14 . ADD
XR2 "C1'" "C2'" . ADD
XR2 CCX "N5'" . ADD
XR2 CDX CEX . 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
XR2 C1 C2 double 1.390 0.020
XR2 C11 C1 single 1.490 0.020
XR2 C1 C single 1.500 0.020
XR2 C2 C3 single 1.390 0.020
XR2 H2 C2 single 1.083 0.020
XR2 C3 C4 double 1.390 0.020
XR2 H3 C3 single 1.083 0.020
XR2 C4 C12 single 1.390 0.020
XR2 H4 C4 single 1.083 0.020
XR2 C12 C11 single 1.490 0.020
XR2 C12 N5 double 1.350 0.020
XR2 N10 C11 double 1.337 0.020
XR2 N5 C13 single 1.350 0.020
XR2 C14 N10 single 1.337 0.020
XR2 H10 N10 single 1.040 0.020
XR2 C13 C14 double 1.490 0.020
XR2 C13 C6 single 1.390 0.020
XR2 C9 C14 single 1.490 0.020
XR2 C6 C7 double 1.390 0.020
XR2 H6 C6 single 1.083 0.020
XR2 C7 C8 single 1.390 0.020
XR2 H7 C7 single 1.083 0.020
XR2 C8 C9 double 1.390 0.020
XR2 H8 C8 single 1.083 0.020
XR2 C9A C9 single 1.506 0.020
XR2 H91 C9A single 1.059 0.020
XR2 H92 C9A single 1.059 0.020
XR2 H93 C9A single 1.059 0.020
XR2 O C double 1.220 0.020
XR2 C N single 1.330 0.020
XR2 N CA single 1.450 0.020
XR2 HN N single 1.010 0.020
XR2 CA CB single 1.524 0.020
XR2 HA1 CA single 1.092 0.020
XR2 HA2 CA single 1.092 0.020
XR2 CB NG single 1.472 0.020
XR2 HB1 CB single 1.092 0.020
XR2 HB2 CB single 1.092 0.020
XR2 NG CD single 1.472 0.020
XR2 HG1 NG single 1.033 0.020
XR2 HG2 NG single 1.033 0.020
XR2 CD "CD'" single 1.524 0.020
XR2 HD1 CD single 1.092 0.020
XR2 HD2 CD single 1.092 0.020
XR2 "N'" "C'" single 1.330 0.020
XR2 "CA'" "N'" single 1.450 0.020
XR2 "HN'" "N'" single 1.010 0.020
XR2 "C'" "O'" double 1.220 0.020
XR2 "C1'" "C'" single 1.500 0.020
XR2 "C1'" "C2'" double 1.390 0.020
XR2 CBX "C1'" single 1.490 0.020
XR2 "C2'" "C3'" single 1.390 0.020
XR2 "H2'" "C2'" single 1.083 0.020
XR2 "C3'" "C4'" double 1.390 0.020
XR2 "H3'" "C3'" single 1.083 0.020
XR2 "C4'" CCX single 1.390 0.020
XR2 "H4'" "C4'" single 1.083 0.020
XR2 CCX "N5'" double 1.350 0.020
XR2 CCX CBX single 1.490 0.020
XR2 "N5'" CDX single 1.350 0.020
XR2 CDX CEX double 1.490 0.020
XR2 CDX "C6'" single 1.390 0.020
XR2 CEX NAX single 1.337 0.020
XR2 "C9'" CEX single 1.490 0.020
XR2 NAX CBX double 1.337 0.020
XR2 "H10'" NAX single 1.040 0.020
XR2 "C8'" "C9'" double 1.390 0.020
XR2 C9X "C9'" single 1.506 0.020
XR2 "C7'" "C8'" single 1.390 0.020
XR2 "H8'" "C8'" single 1.083 0.020
XR2 "C6'" "C7'" double 1.390 0.020
XR2 "H7'" "C7'" single 1.083 0.020
XR2 "H6'" "C6'" single 1.083 0.020
XR2 "H91'" C9X single 1.059 0.020
XR2 "H92'" C9X single 1.059 0.020
XR2 "H93'" C9X single 1.059 0.020
XR2 "CB'" "CA'" single 1.524 0.020
XR2 "HA1'" "CA'" single 1.092 0.020
XR2 "HA2'" "CA'" single 1.092 0.020
XR2 "NG'" "CB'" single 1.472 0.020
XR2 "HB1'" "CB'" single 1.092 0.020
XR2 "HB2'" "CB'" single 1.092 0.020
XR2 "CD'" "NG'" single 1.472 0.020
XR2 "HG1'" "NG'" single 1.033 0.020
XR2 "HG2'" "NG'" single 1.033 0.020
XR2 "HD1'" "CD'" single 1.092 0.020
XR2 "HD2'" "CD'" single 1.092 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
XR2 "O'" "C'" "C1'" 120.500 3.000
XR2 "O'" "C'" "N'" 123.000 3.000
XR2 "C1'" "C'" "N'" 120.000 3.000
XR2 "C'" "C1'" CBX 120.000 3.000
XR2 "C'" "C1'" "C2'" 120.000 3.000
XR2 CBX "C1'" "C2'" 120.000 3.000
XR2 "C1'" CBX NAX 120.000 3.000
XR2 "C1'" CBX CCX 120.000 3.000
XR2 NAX CBX CCX 120.000 3.000
XR2 CBX NAX "H10'" 120.000 3.000
XR2 CBX NAX CEX 120.000 3.000
XR2 "H10'" NAX CEX 120.000 3.000
XR2 NAX CEX "C9'" 120.000 3.000
XR2 NAX CEX CDX 120.000 3.000
XR2 "C9'" CEX CDX 120.000 3.000
XR2 CEX "C9'" C9X 120.000 3.000
XR2 CEX "C9'" "C8'" 120.000 3.000
XR2 C9X "C9'" "C8'" 120.000 3.000
XR2 "C9'" C9X "H93'" 109.470 3.000
XR2 "C9'" C9X "H92'" 109.470 3.000
XR2 "C9'" C9X "H91'" 109.470 3.000
XR2 "H93'" C9X "H92'" 109.470 3.000
XR2 "H93'" C9X "H91'" 109.470 3.000
XR2 "H92'" C9X "H91'" 109.470 3.000
XR2 "C9'" "C8'" "H8'" 120.000 3.000
XR2 "C9'" "C8'" "C7'" 120.000 3.000
XR2 "H8'" "C8'" "C7'" 120.000 3.000
XR2 "C8'" "C7'" "H7'" 120.000 3.000
XR2 "C8'" "C7'" "C6'" 120.000 3.000
XR2 "H7'" "C7'" "C6'" 120.000 3.000
XR2 "C7'" "C6'" "H6'" 120.000 3.000
XR2 "C7'" "C6'" CDX 120.000 3.000
XR2 "H6'" "C6'" CDX 120.000 3.000
XR2 "C6'" CDX "N5'" 120.000 3.000
XR2 "C6'" CDX CEX 120.000 3.000
XR2 "N5'" CDX CEX 120.000 3.000
XR2 CDX "N5'" CCX 120.000 3.000
XR2 CBX CCX "C4'" 120.000 3.000
XR2 CBX CCX "N5'" 120.000 3.000
XR2 "C4'" CCX "N5'" 120.000 3.000
XR2 CCX "C4'" "H4'" 120.000 3.000
XR2 CCX "C4'" "C3'" 120.000 3.000
XR2 "H4'" "C4'" "C3'" 120.000 3.000
XR2 "C4'" "C3'" "H3'" 120.000 3.000
XR2 "C4'" "C3'" "C2'" 120.000 3.000
XR2 "H3'" "C3'" "C2'" 120.000 3.000
XR2 "C3'" "C2'" "H2'" 120.000 3.000
XR2 "C3'" "C2'" "C1'" 120.000 3.000
XR2 "H2'" "C2'" "C1'" 120.000 3.000
XR2 "C'" "N'" "HN'" 120.000 3.000
XR2 "C'" "N'" "CA'" 121.500 3.000
XR2 "HN'" "N'" "CA'" 118.500 3.000
XR2 "N'" "CA'" "HA1'" 109.470 3.000
XR2 "N'" "CA'" "HA2'" 109.470 3.000
XR2 "N'" "CA'" "CB'" 112.000 3.000
XR2 "HA1'" "CA'" "HA2'" 107.900 3.000
XR2 "HA1'" "CA'" "CB'" 109.470 3.000
XR2 "HA2'" "CA'" "CB'" 109.470 3.000
XR2 "CA'" "CB'" "HB1'" 109.470 3.000
XR2 "CA'" "CB'" "HB2'" 109.470 3.000
XR2 "CA'" "CB'" "NG'" 109.500 3.000
XR2 "HB1'" "CB'" "HB2'" 107.900 3.000
XR2 "HB1'" "CB'" "NG'" 109.500 3.000
XR2 "HB2'" "CB'" "NG'" 109.500 3.000
XR2 "CB'" "NG'" "HG1'" 109.500 3.000
XR2 "CB'" "NG'" "HG2'" 109.500 3.000
XR2 "CB'" "NG'" "CD'" 109.500 3.000
XR2 "HG1'" "NG'" "HG2'" 109.500 3.000
XR2 "HG1'" "NG'" "CD'" 109.500 3.000
XR2 "HG2'" "NG'" "CD'" 109.500 3.000
XR2 "NG'" "CD'" "HD1'" 109.500 3.000
XR2 "NG'" "CD'" "HD2'" 109.500 3.000
XR2 "NG'" "CD'" CD 109.500 3.000
XR2 "HD1'" "CD'" "HD2'" 107.900 3.000
XR2 "HD1'" "CD'" CD 109.470 3.000
XR2 "HD2'" "CD'" CD 109.470 3.000
XR2 "CD'" CD HD1 109.470 3.000
XR2 "CD'" CD HD2 109.470 3.000
XR2 "CD'" CD NG 109.500 3.000
XR2 HD1 CD HD2 107.900 3.000
XR2 HD1 CD NG 109.500 3.000
XR2 HD2 CD NG 109.500 3.000
XR2 CD NG HG1 109.500 3.000
XR2 CD NG HG2 109.500 3.000
XR2 CD NG CB 109.500 3.000
XR2 HG1 NG HG2 109.500 3.000
XR2 HG1 NG CB 109.500 3.000
XR2 HG2 NG CB 109.500 3.000
XR2 NG CB HB1 109.500 3.000
XR2 NG CB HB2 109.500 3.000
XR2 NG CB CA 109.500 3.000
XR2 HB1 CB HB2 107.900 3.000
XR2 HB1 CB CA 109.470 3.000
XR2 HB2 CB CA 109.470 3.000
XR2 CB CA HA1 109.470 3.000
XR2 CB CA HA2 109.470 3.000
XR2 CB CA N 112.000 3.000
XR2 HA1 CA HA2 107.900 3.000
XR2 HA1 CA N 109.470 3.000
XR2 HA2 CA N 109.470 3.000
XR2 CA N HN 118.500 3.000
XR2 CA N C 121.500 3.000
XR2 HN N C 120.000 3.000
XR2 N C O 123.000 3.000
XR2 N C C1 120.000 3.000
XR2 O C C1 120.500 3.000
XR2 C C1 C11 120.000 3.000
XR2 C C1 C2 120.000 3.000
XR2 C11 C1 C2 120.000 3.000
XR2 C1 C11 N10 120.000 3.000
XR2 C1 C11 C12 120.000 3.000
XR2 N10 C11 C12 120.000 3.000
XR2 C11 N10 H10 120.000 3.000
XR2 C11 N10 C14 120.000 3.000
XR2 H10 N10 C14 120.000 3.000
XR2 N10 C14 C9 120.000 3.000
XR2 N10 C14 C13 120.000 3.000
XR2 C9 C14 C13 120.000 3.000
XR2 C14 C9 C9A 120.000 3.000
XR2 C14 C9 C8 120.000 3.000
XR2 C9A C9 C8 120.000 3.000
XR2 C9 C9A H93 109.470 3.000
XR2 C9 C9A H92 109.470 3.000
XR2 C9 C9A H91 109.470 3.000
XR2 H93 C9A H92 109.470 3.000
XR2 H93 C9A H91 109.470 3.000
XR2 H92 C9A H91 109.470 3.000
XR2 C9 C8 H8 120.000 3.000
XR2 C9 C8 C7 120.000 3.000
XR2 H8 C8 C7 120.000 3.000
XR2 C8 C7 H7 120.000 3.000
XR2 C8 C7 C6 120.000 3.000
XR2 H7 C7 C6 120.000 3.000
XR2 C7 C6 H6 120.000 3.000
XR2 C7 C6 C13 120.000 3.000
XR2 H6 C6 C13 120.000 3.000
XR2 C6 C13 N5 120.000 3.000
XR2 C6 C13 C14 120.000 3.000
XR2 N5 C13 C14 120.000 3.000
XR2 C13 N5 C12 120.000 3.000
XR2 N5 C12 C4 120.000 3.000
XR2 N5 C12 C11 120.000 3.000
XR2 C4 C12 C11 120.000 3.000
XR2 C12 C4 H4 120.000 3.000
XR2 C12 C4 C3 120.000 3.000
XR2 H4 C4 C3 120.000 3.000
XR2 C4 C3 H3 120.000 3.000
XR2 C4 C3 C2 120.000 3.000
XR2 H3 C3 C2 120.000 3.000
XR2 C3 C2 H2 120.000 3.000
XR2 C3 C2 C1 120.000 3.000
XR2 H2 C2 C1 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
XR2 var_1 "O'" "C'" "C1'" CBX -90.106 20.000 1
XR2 CONST_1 "C'" "C1'" "C2'" "C3'" 180.000 0.000 0
XR2 CONST_2 "C'" "C1'" CBX CCX 180.000 0.000 0
XR2 CONST_3 "C1'" CBX NAX CEX 180.000 0.000 0
XR2 CONST_4 CBX NAX CEX "C9'" 180.000 0.000 0
XR2 CONST_5 NAX CEX "C9'" "C8'" 180.000 0.000 0
XR2 var_2 CEX "C9'" C9X "H91'" -127.032 20.000 1
XR2 CONST_6 CEX "C9'" "C8'" "C7'" 0.000 0.000 0
XR2 CONST_7 "C9'" "C8'" "C7'" "C6'" 0.000 0.000 0
XR2 CONST_8 "C8'" "C7'" "C6'" CDX 0.000 0.000 0
XR2 CONST_9 "C7'" "C6'" CDX "N5'" 180.000 0.000 0
XR2 CONST_10 "C6'" CDX CEX NAX 180.000 0.000 0
XR2 CONST_11 "C6'" CDX "N5'" CCX 180.000 0.000 0
XR2 CONST_12 "C1'" CBX CCX "C4'" 0.000 0.000 0
XR2 CONST_13 CBX CCX "N5'" CDX 0.000 0.000 0
XR2 CONST_14 CBX CCX "C4'" "C3'" 0.000 0.000 0
XR2 CONST_15 CCX "C4'" "C3'" "C2'" 0.000 0.000 0
XR2 CONST_16 "C4'" "C3'" "C2'" "C1'" 0.000 0.000 0
XR2 CONST_17 "O'" "C'" "N'" "CA'" 0.000 0.000 0
XR2 var_3 "C'" "N'" "CA'" "CB'" 89.983 20.000 3
XR2 var_4 "N'" "CA'" "CB'" "NG'" 57.783 20.000 3
XR2 var_5 "CA'" "CB'" "NG'" "CD'" 177.357 20.000 1
XR2 var_6 "CB'" "NG'" "CD'" CD 179.830 20.000 1
XR2 var_7 "NG'" "CD'" CD NG -62.526 20.000 3
XR2 var_8 "CD'" CD NG CB -176.955 20.000 1
XR2 var_9 CD NG CB CA 177.546 20.000 1
XR2 var_10 NG CB CA N 57.830 20.000 3
XR2 var_11 CB CA N C 89.942 20.000 3
XR2 CONST_18 CA N C C1 180.000 0.000 0
XR2 var_12 N C C1 C11 90.015 20.000 1
XR2 CONST_19 C C1 C2 C3 180.000 0.000 0
XR2 CONST_20 C C1 C11 N10 0.000 0.000 0
XR2 CONST_21 C1 C11 N10 C14 180.000 0.000 0
XR2 CONST_22 C11 N10 C14 C9 180.000 0.000 0
XR2 CONST_23 N10 C14 C9 C8 180.000 0.000 0
XR2 var_13 C14 C9 C9A H91 -102.646 20.000 1
XR2 CONST_24 C14 C9 C8 C7 0.000 0.000 0
XR2 CONST_25 C9 C8 C7 C6 0.000 0.000 0
XR2 CONST_26 C8 C7 C6 C13 0.000 0.000 0
XR2 CONST_27 C7 C6 C13 N5 180.000 0.000 0
XR2 CONST_28 C6 C13 C14 N10 180.000 0.000 0
XR2 CONST_29 C6 C13 N5 C12 180.000 0.000 0
XR2 CONST_30 C13 N5 C12 C4 180.000 0.000 0
XR2 CONST_31 N5 C12 C11 C1 180.000 0.000 0
XR2 CONST_32 N5 C12 C4 C3 180.000 0.000 0
XR2 CONST_33 C12 C4 C3 C2 0.000 0.000 0
XR2 CONST_34 C4 C3 C2 C1 0.000 0.000 0
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
XR2 plan-1 C1 0.020
XR2 plan-1 C2 0.020
XR2 plan-1 C11 0.020
XR2 plan-1 C 0.020
XR2 plan-1 C3 0.020
XR2 plan-1 C4 0.020
XR2 plan-1 H2 0.020
XR2 plan-1 H3 0.020
XR2 plan-1 C12 0.020
XR2 plan-1 H4 0.020
XR2 plan-1 N5 0.020
XR2 plan-1 N10 0.020
XR2 plan-1 C13 0.020
XR2 plan-1 C14 0.020
XR2 plan-1 H10 0.020
XR2 plan-1 C6 0.020
XR2 plan-1 C7 0.020
XR2 plan-1 C8 0.020
XR2 plan-1 C9 0.020
XR2 plan-1 H6 0.020
XR2 plan-1 H7 0.020
XR2 plan-1 H8 0.020
XR2 plan-1 C9A 0.020
XR2 plan-2 C 0.020
XR2 plan-2 C1 0.020
XR2 plan-2 O 0.020
XR2 plan-2 N 0.020
XR2 plan-2 HN 0.020
XR2 plan-3 N 0.020
XR2 plan-3 C 0.020
XR2 plan-3 CA 0.020
XR2 plan-3 HN 0.020
XR2 plan-4 "N'" 0.020
XR2 plan-4 "C'" 0.020
XR2 plan-4 "CA'" 0.020
XR2 plan-4 "HN'" 0.020
XR2 plan-5 "C'" 0.020
XR2 plan-5 "N'" 0.020
XR2 plan-5 "O'" 0.020
XR2 plan-5 "C1'" 0.020
XR2 plan-5 "HN'" 0.020
XR2 plan-6 "C1'" 0.020
XR2 plan-6 "C'" 0.020
XR2 plan-6 "C2'" 0.020
XR2 plan-6 CBX 0.020
XR2 plan-6 "C3'" 0.020
XR2 plan-6 "C4'" 0.020
XR2 plan-6 "H2'" 0.020
XR2 plan-6 "H3'" 0.020
XR2 plan-6 CCX 0.020
XR2 plan-6 "H4'" 0.020
XR2 plan-6 "N5'" 0.020
XR2 plan-6 NAX 0.020
XR2 plan-6 CDX 0.020
XR2 plan-6 CEX 0.020
XR2 plan-6 "C6'" 0.020
XR2 plan-6 "C9'" 0.020
XR2 plan-6 "C8'" 0.020
XR2 plan-6 "C7'" 0.020
XR2 plan-6 "H10'" 0.020
XR2 plan-6 C9X 0.020
XR2 plan-6 "H8'" 0.020
XR2 plan-6 "H7'" 0.020
XR2 plan-6 "H6'" 0.020
# ------------------------------------------------------
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