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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
COW COW 'Anthraniloyl-coenzyme A ' non-polymer 94 57 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_COW
#
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
COW O79 O O 0.000 0.000 0.000 0.000
COW C78 C C 0.000 0.253 -0.348 -1.138
COW C77 C CR6 0.000 1.424 0.213 -1.837
COW C76 C CR16 0.000 1.653 -0.091 -3.181
COW H76 H H 0.000 0.969 -0.741 -3.714
COW C75 C CR16 0.000 2.749 0.436 -3.828
COW H75 H H 0.000 2.925 0.199 -4.870
COW C74 C CR16 0.000 3.627 1.269 -3.153
COW H74 H H 0.000 4.483 1.682 -3.672
COW C73 C CR16 0.000 3.418 1.574 -1.824
COW H73 H H 0.000 4.112 2.222 -1.302
COW C72 C CR6 0.000 2.319 1.053 -1.154
COW N71 N NH2 0.000 2.107 1.358 0.184
COW HN7A H H 0.000 2.492 2.207 0.589
COW HN71 H H 0.000 1.563 0.737 0.777
COW S S S2 0.000 -0.779 -1.522 -1.951
COW C81 C CH2 0.000 -1.995 -1.828 -0.646
COW H81 H H 0.000 -2.498 -0.894 -0.391
COW H81A H H 0.000 -1.487 -2.220 0.238
COW C82 C CH2 0.000 -3.025 -2.847 -1.138
COW H82 H H 0.000 -2.519 -3.781 -1.394
COW H82A H H 0.000 -3.531 -2.455 -2.022
COW N81 N NH1 0.000 -4.008 -3.096 -0.081
COW HN81 H H 0.000 -3.929 -2.617 0.805
COW C83 C C 0.000 -5.017 -3.965 -0.290
COW O81 O O 0.000 -5.111 -4.541 -1.353
COW C84 C CH2 0.000 -6.029 -4.221 0.797
COW H84 H H 0.000 -6.533 -3.287 1.052
COW H84A H H 0.000 -5.522 -4.613 1.681
COW C85 C CH2 0.000 -7.059 -5.240 0.305
COW H85 H H 0.000 -6.554 -6.173 0.049
COW H85A H H 0.000 -7.565 -4.847 -0.579
COW N82 N NH1 0.000 -8.042 -5.488 1.362
COW HN82 H H 0.000 -7.965 -5.009 2.248
COW C86 C C 0.000 -9.051 -6.358 1.152
COW O82 O O 0.000 -9.097 -6.998 0.124
COW C87 C CH1 0.000 -10.123 -6.534 2.197
COW H87 H H 0.000 -9.656 -6.657 3.184
COW O83 O OH1 0.000 -10.901 -7.693 1.891
COW HO83 H H 0.000 -11.312 -7.584 1.023
COW C8A C CT 0.000 -11.029 -5.301 2.213
COW C89 C CH3 0.000 -10.228 -4.087 2.691
COW H89B H H 0.000 -9.834 -4.280 3.655
COW H89A H H 0.000 -9.433 -3.899 2.017
COW H89 H H 0.000 -10.862 -3.239 2.733
COW C88 C CH3 0.000 -12.204 -5.543 3.162
COW H88B H H 0.000 -11.837 -5.816 4.118
COW H88A H H 0.000 -12.780 -4.658 3.246
COW H88 H H 0.000 -12.812 -6.324 2.783
COW C8B C CH2 0.000 -11.558 -5.039 0.801
COW H8B H H 0.000 -12.128 -5.907 0.460
COW H8BA H H 0.000 -10.719 -4.867 0.124
COW O7 O O2 0.000 -12.404 -3.888 0.816
COW P2 P P 0.000 -13.136 -3.322 -0.501
COW O21 O OP -0.500 -14.120 -4.318 -0.987
COW O22 O OP -0.500 -12.127 -3.067 -1.557
COW O6 O O2 0.000 -13.896 -1.948 -0.143
COW P1 P P 0.000 -14.530 -0.758 -1.024
COW O11 O OP -0.500 -15.865 -1.169 -1.522
COW O12 O OP -0.500 -13.642 -0.467 -2.175
COW "O5'" O O2 0.000 -14.680 0.562 -0.115
COW "C5'" C CH2 0.000 -15.116 1.820 -0.634
COW "H5'" H H 0.000 -16.117 1.711 -1.056
COW "H5'A" H H 0.000 -14.427 2.149 -1.415
COW "C4'" C CH1 0.000 -15.145 2.854 0.492
COW "H4'" H H 0.000 -15.752 2.479 1.329
COW "C3'" C CH1 0.000 -15.733 4.180 -0.029
COW "H3'" H H 0.000 -15.955 4.107 -1.103
COW "O3'" O O2 0.000 -16.910 4.529 0.703
COW P3 P P 0.000 -18.352 4.709 0.010
COW O32 O OP -0.666 -18.812 3.381 -0.550
COW O33 O OP -0.666 -19.349 5.196 1.039
COW O31 O OP -0.666 -18.249 5.720 -1.110
COW "O4'" O O2 0.000 -13.807 3.127 0.941
COW "C1'" C CH1 0.000 -13.765 4.520 1.319
COW "H1'" H H 0.000 -14.216 4.667 2.310
COW "C2'" C CH1 0.000 -14.611 5.218 0.224
COW "H2'" H H 0.000 -14.016 5.381 -0.686
COW "O2'" O OH1 0.000 -15.154 6.448 0.705
COW "HO2'" H H 0.000 -14.437 7.079 0.856
COW N9 N NR5 0.000 -12.387 5.017 1.300
COW C8 C CR15 0.000 -11.332 4.448 0.652
COW H8 H H 0.000 -11.381 3.541 0.061
COW N7 N NRD5 0.000 -10.257 5.154 0.847
COW C5 C CR56 0.000 -10.550 6.214 1.638
COW C4 C CR56 0.000 -11.920 6.139 1.939
COW C6 C CR6 0.000 -9.811 7.283 2.171
COW N6 N NH2 0.000 -8.458 7.410 1.908
COW HN6A H H 0.000 -7.980 6.729 1.325
COW HN6 H H 0.000 -7.927 8.184 2.296
COW N1 N NRD6 0.000 -10.441 8.172 2.932
COW C2 C CR16 0.000 -11.732 8.059 3.187
COW H2 H H 0.000 -12.206 8.804 3.812
COW N3 N NRD6 0.000 -12.464 7.075 2.710
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
COW O79 n/a C78 START
COW C78 O79 S .
COW C77 C78 C76 .
COW C76 C77 C75 .
COW H76 C76 . .
COW C75 C76 C74 .
COW H75 C75 . .
COW C74 C75 C73 .
COW H74 C74 . .
COW C73 C74 C72 .
COW H73 C73 . .
COW C72 C73 N71 .
COW N71 C72 HN71 .
COW HN7A N71 . .
COW HN71 N71 . .
COW S C78 C81 .
COW C81 S C82 .
COW H81 C81 . .
COW H81A C81 . .
COW C82 C81 N81 .
COW H82 C82 . .
COW H82A C82 . .
COW N81 C82 C83 .
COW HN81 N81 . .
COW C83 N81 C84 .
COW O81 C83 . .
COW C84 C83 C85 .
COW H84 C84 . .
COW H84A C84 . .
COW C85 C84 N82 .
COW H85 C85 . .
COW H85A C85 . .
COW N82 C85 C86 .
COW HN82 N82 . .
COW C86 N82 C87 .
COW O82 C86 . .
COW C87 C86 C8A .
COW H87 C87 . .
COW O83 C87 HO83 .
COW HO83 O83 . .
COW C8A C87 C8B .
COW C89 C8A H89 .
COW H89B C89 . .
COW H89A C89 . .
COW H89 C89 . .
COW C88 C8A H88 .
COW H88B C88 . .
COW H88A C88 . .
COW H88 C88 . .
COW C8B C8A O7 .
COW H8B C8B . .
COW H8BA C8B . .
COW O7 C8B P2 .
COW P2 O7 O6 .
COW O21 P2 . .
COW O22 P2 . .
COW O6 P2 P1 .
COW P1 O6 "O5'" .
COW O11 P1 . .
COW O12 P1 . .
COW "O5'" P1 "C5'" .
COW "C5'" "O5'" "C4'" .
COW "H5'" "C5'" . .
COW "H5'A" "C5'" . .
COW "C4'" "C5'" "O4'" .
COW "H4'" "C4'" . .
COW "C3'" "C4'" "O3'" .
COW "H3'" "C3'" . .
COW "O3'" "C3'" P3 .
COW P3 "O3'" O31 .
COW O32 P3 . .
COW O33 P3 . .
COW O31 P3 . .
COW "O4'" "C4'" "C1'" .
COW "C1'" "O4'" N9 .
COW "H1'" "C1'" . .
COW "C2'" "C1'" "O2'" .
COW "H2'" "C2'" . .
COW "O2'" "C2'" "HO2'" .
COW "HO2'" "O2'" . .
COW N9 "C1'" C8 .
COW C8 N9 N7 .
COW H8 C8 . .
COW N7 C8 C5 .
COW C5 N7 C6 .
COW C4 C5 . .
COW C6 C5 N1 .
COW N6 C6 HN6 .
COW HN6A N6 . .
COW HN6 N6 . .
COW N1 C6 C2 .
COW C2 N1 N3 .
COW H2 C2 . .
COW N3 C2 . END
COW "C3'" "C2'" . ADD
COW N9 C4 . ADD
COW C4 N3 . ADD
COW C77 C72 . 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
COW O31 P3 deloc 1.510 0.020
COW O33 P3 deloc 1.510 0.020
COW P3 "O3'" single 1.610 0.020
COW O32 P3 deloc 1.510 0.020
COW "O3'" "C3'" single 1.426 0.020
COW "C3'" "C4'" single 1.524 0.020
COW "H3'" "C3'" single 1.099 0.020
COW "C3'" "C2'" single 1.524 0.020
COW "O2'" "C2'" single 1.432 0.020
COW "H2'" "C2'" single 1.099 0.020
COW "HO2'" "O2'" single 0.967 0.020
COW "C2'" "C1'" single 1.524 0.020
COW "C1'" "O4'" single 1.426 0.020
COW "H1'" "C1'" single 1.099 0.020
COW N9 "C1'" single 1.485 0.020
COW C8 N9 single 1.337 0.020
COW N9 C4 single 1.337 0.020
COW C4 N3 single 1.355 0.020
COW N3 C2 double 1.337 0.020
COW H2 C2 single 1.083 0.020
COW C2 N1 single 1.337 0.020
COW N1 C6 double 1.350 0.020
COW C6 C5 single 1.490 0.020
COW N6 C6 single 1.355 0.020
COW HN6 N6 single 1.010 0.020
COW HN6A N6 single 1.010 0.020
COW C4 C5 double 1.490 0.020
COW C5 N7 single 1.350 0.020
COW N7 C8 double 1.350 0.020
COW H8 C8 single 1.083 0.020
COW "O4'" "C4'" single 1.426 0.020
COW "C4'" "C5'" single 1.524 0.020
COW "H4'" "C4'" single 1.099 0.020
COW "H5'" "C5'" single 1.092 0.020
COW "H5'A" "C5'" single 1.092 0.020
COW "C5'" "O5'" single 1.426 0.020
COW "O5'" P1 single 1.610 0.020
COW P1 O6 single 1.610 0.020
COW O11 P1 deloc 1.510 0.020
COW O12 P1 deloc 1.510 0.020
COW O6 P2 single 1.610 0.020
COW O21 P2 deloc 1.510 0.020
COW O22 P2 deloc 1.510 0.020
COW P2 O7 single 1.610 0.020
COW O7 C8B single 1.426 0.020
COW C8B C8A single 1.524 0.020
COW H8B C8B single 1.092 0.020
COW H8BA C8B single 1.092 0.020
COW C88 C8A single 1.524 0.020
COW C8A C87 single 1.524 0.020
COW C89 C8A single 1.524 0.020
COW H89 C89 single 1.059 0.020
COW H89A C89 single 1.059 0.020
COW H89B C89 single 1.059 0.020
COW H88 C88 single 1.059 0.020
COW H88A C88 single 1.059 0.020
COW H88B C88 single 1.059 0.020
COW C87 C86 single 1.500 0.020
COW H87 C87 single 1.099 0.020
COW O83 C87 single 1.432 0.020
COW HO83 O83 single 0.967 0.020
COW O82 C86 double 1.220 0.020
COW C86 N82 single 1.330 0.020
COW HN82 N82 single 1.010 0.020
COW N82 C85 single 1.450 0.020
COW H85 C85 single 1.092 0.020
COW H85A C85 single 1.092 0.020
COW C85 C84 single 1.524 0.020
COW H84 C84 single 1.092 0.020
COW H84A C84 single 1.092 0.020
COW C84 C83 single 1.510 0.020
COW O81 C83 double 1.220 0.020
COW C83 N81 single 1.330 0.020
COW HN81 N81 single 1.010 0.020
COW N81 C82 single 1.450 0.020
COW H82 C82 single 1.092 0.020
COW H82A C82 single 1.092 0.020
COW C82 C81 single 1.524 0.020
COW H81 C81 single 1.092 0.020
COW H81A C81 single 1.092 0.020
COW C81 S single 1.762 0.020
COW S C78 single 1.665 0.020
COW C78 O79 double 1.220 0.020
COW C77 C78 single 1.500 0.020
COW C77 C72 single 1.487 0.020
COW N71 C72 single 1.355 0.020
COW HN71 N71 single 1.010 0.020
COW HN7A N71 single 1.010 0.020
COW C76 C77 double 1.390 0.020
COW H76 C76 single 1.083 0.020
COW C75 C76 single 1.390 0.020
COW H75 C75 single 1.083 0.020
COW C74 C75 double 1.390 0.020
COW C73 C74 single 1.390 0.020
COW H74 C74 single 1.083 0.020
COW C72 C73 double 1.390 0.020
COW H73 C73 single 1.083 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
COW O79 C78 C77 120.500 3.000
COW O79 C78 S 120.000 3.000
COW C77 C78 S 120.000 3.000
COW C78 C77 C76 120.000 3.000
COW C78 C77 C72 120.000 3.000
COW C76 C77 C72 120.000 3.000
COW C77 C76 H76 120.000 3.000
COW C77 C76 C75 120.000 3.000
COW H76 C76 C75 120.000 3.000
COW C76 C75 H75 120.000 3.000
COW C76 C75 C74 120.000 3.000
COW H75 C75 C74 120.000 3.000
COW C75 C74 H74 120.000 3.000
COW C75 C74 C73 120.000 3.000
COW H74 C74 C73 120.000 3.000
COW C74 C73 H73 120.000 3.000
COW C74 C73 C72 120.000 3.000
COW H73 C73 C72 120.000 3.000
COW C73 C72 N71 120.000 3.000
COW C73 C72 C77 120.000 3.000
COW N71 C72 C77 120.000 3.000
COW C72 N71 HN7A 120.000 3.000
COW C72 N71 HN71 120.000 3.000
COW HN7A N71 HN71 120.000 3.000
COW C78 S C81 100.005 3.000
COW S C81 H81 109.500 3.000
COW S C81 H81A 109.500 3.000
COW S C81 C82 109.500 3.000
COW H81 C81 H81A 107.900 3.000
COW H81 C81 C82 109.470 3.000
COW H81A C81 C82 109.470 3.000
COW C81 C82 H82 109.470 3.000
COW C81 C82 H82A 109.470 3.000
COW C81 C82 N81 112.000 3.000
COW H82 C82 H82A 107.900 3.000
COW H82 C82 N81 109.470 3.000
COW H82A C82 N81 109.470 3.000
COW C82 N81 HN81 118.500 3.000
COW C82 N81 C83 121.500 3.000
COW HN81 N81 C83 120.000 3.000
COW N81 C83 O81 123.000 3.000
COW N81 C83 C84 116.500 3.000
COW O81 C83 C84 120.500 3.000
COW C83 C84 H84 109.470 3.000
COW C83 C84 H84A 109.470 3.000
COW C83 C84 C85 109.470 3.000
COW H84 C84 H84A 107.900 3.000
COW H84 C84 C85 109.470 3.000
COW H84A C84 C85 109.470 3.000
COW C84 C85 H85 109.470 3.000
COW C84 C85 H85A 109.470 3.000
COW C84 C85 N82 112.000 3.000
COW H85 C85 H85A 107.900 3.000
COW H85 C85 N82 109.470 3.000
COW H85A C85 N82 109.470 3.000
COW C85 N82 HN82 118.500 3.000
COW C85 N82 C86 121.500 3.000
COW HN82 N82 C86 120.000 3.000
COW N82 C86 O82 123.000 3.000
COW N82 C86 C87 116.500 3.000
COW O82 C86 C87 120.500 3.000
COW C86 C87 H87 108.810 3.000
COW C86 C87 O83 109.470 3.000
COW C86 C87 C8A 109.470 3.000
COW H87 C87 O83 109.470 3.000
COW H87 C87 C8A 108.340 3.000
COW O83 C87 C8A 109.470 3.000
COW C87 O83 HO83 109.470 3.000
COW C87 C8A C89 111.000 3.000
COW C87 C8A C88 111.000 3.000
COW C87 C8A C8B 111.000 3.000
COW C89 C8A C88 111.000 3.000
COW C89 C8A C8B 111.000 3.000
COW C88 C8A C8B 111.000 3.000
COW C8A C89 H89B 109.470 3.000
COW C8A C89 H89A 109.470 3.000
COW C8A C89 H89 109.470 3.000
COW H89B C89 H89A 109.470 3.000
COW H89B C89 H89 109.470 3.000
COW H89A C89 H89 109.470 3.000
COW C8A C88 H88B 109.470 3.000
COW C8A C88 H88A 109.470 3.000
COW C8A C88 H88 109.470 3.000
COW H88B C88 H88A 109.470 3.000
COW H88B C88 H88 109.470 3.000
COW H88A C88 H88 109.470 3.000
COW C8A C8B H8B 109.470 3.000
COW C8A C8B H8BA 109.470 3.000
COW C8A C8B O7 109.500 3.000
COW H8B C8B H8BA 107.900 3.000
COW H8B C8B O7 109.470 3.000
COW H8BA C8B O7 109.470 3.000
COW C8B O7 P2 120.500 3.000
COW O7 P2 O21 108.200 3.000
COW O7 P2 O22 108.200 3.000
COW O7 P2 O6 102.600 3.000
COW O21 P2 O22 119.900 3.000
COW O21 P2 O6 108.200 3.000
COW O22 P2 O6 108.200 3.000
COW P2 O6 P1 120.500 3.000
COW O6 P1 O11 108.200 3.000
COW O6 P1 O12 108.200 3.000
COW O6 P1 "O5'" 102.600 3.000
COW O11 P1 O12 119.900 3.000
COW O11 P1 "O5'" 108.200 3.000
COW O12 P1 "O5'" 108.200 3.000
COW P1 "O5'" "C5'" 120.500 3.000
COW "O5'" "C5'" "H5'" 109.470 3.000
COW "O5'" "C5'" "H5'A" 109.470 3.000
COW "O5'" "C5'" "C4'" 109.470 3.000
COW "H5'" "C5'" "H5'A" 107.900 3.000
COW "H5'" "C5'" "C4'" 109.470 3.000
COW "H5'A" "C5'" "C4'" 109.470 3.000
COW "C5'" "C4'" "H4'" 108.340 3.000
COW "C5'" "C4'" "C3'" 111.000 3.000
COW "C5'" "C4'" "O4'" 109.470 3.000
COW "H4'" "C4'" "C3'" 108.340 3.000
COW "H4'" "C4'" "O4'" 109.470 3.000
COW "C3'" "C4'" "O4'" 109.470 3.000
COW "C4'" "C3'" "H3'" 108.340 3.000
COW "C4'" "C3'" "O3'" 109.470 3.000
COW "C4'" "C3'" "C2'" 111.000 3.000
COW "H3'" "C3'" "O3'" 109.470 3.000
COW "H3'" "C3'" "C2'" 108.340 3.000
COW "O3'" "C3'" "C2'" 109.470 3.000
COW "C3'" "O3'" P3 120.500 3.000
COW "O3'" P3 O32 108.200 3.000
COW "O3'" P3 O33 108.200 3.000
COW "O3'" P3 O31 108.200 3.000
COW O32 P3 O33 119.900 3.000
COW O32 P3 O31 119.900 3.000
COW O33 P3 O31 119.900 3.000
COW "C4'" "O4'" "C1'" 111.800 3.000
COW "O4'" "C1'" "H1'" 109.470 3.000
COW "O4'" "C1'" "C2'" 109.470 3.000
COW "O4'" "C1'" N9 109.470 3.000
COW "H1'" "C1'" "C2'" 108.340 3.000
COW "H1'" "C1'" N9 109.470 3.000
COW "C2'" "C1'" N9 109.470 3.000
COW "C1'" "C2'" "H2'" 108.340 3.000
COW "C1'" "C2'" "O2'" 109.470 3.000
COW "C1'" "C2'" "C3'" 111.000 3.000
COW "H2'" "C2'" "O2'" 109.470 3.000
COW "H2'" "C2'" "C3'" 108.340 3.000
COW "O2'" "C2'" "C3'" 109.470 3.000
COW "C2'" "O2'" "HO2'" 109.470 3.000
COW "C1'" N9 C8 126.000 3.000
COW "C1'" N9 C4 126.000 3.000
COW C8 N9 C4 108.000 3.000
COW N9 C8 H8 126.000 3.000
COW N9 C8 N7 108.000 3.000
COW H8 C8 N7 126.000 3.000
COW C8 N7 C5 108.000 3.000
COW N7 C5 C4 108.000 3.000
COW N7 C5 C6 132.000 3.000
COW C4 C5 C6 120.000 3.000
COW C5 C4 N9 108.000 3.000
COW C5 C4 N3 120.000 3.000
COW N9 C4 N3 132.000 3.000
COW C5 C6 N6 120.000 3.000
COW C5 C6 N1 120.000 3.000
COW N6 C6 N1 120.000 3.000
COW C6 N6 HN6A 120.000 3.000
COW C6 N6 HN6 120.000 3.000
COW HN6A N6 HN6 120.000 3.000
COW C6 N1 C2 120.000 3.000
COW N1 C2 H2 120.000 3.000
COW N1 C2 N3 120.000 3.000
COW H2 C2 N3 120.000 3.000
COW C2 N3 C4 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
COW var_1 O79 C78 C77 C76 -174.356 20.000 1
COW CONST_1 C78 C77 C72 C73 180.000 0.000 0
COW CONST_2 C78 C77 C76 C75 180.000 0.000 0
COW CONST_3 C77 C76 C75 C74 0.000 0.000 0
COW CONST_4 C76 C75 C74 C73 0.000 0.000 0
COW CONST_5 C75 C74 C73 C72 0.000 0.000 0
COW CONST_6 C74 C73 C72 N71 180.000 0.000 0
COW CONST_7 C73 C72 N71 HN71 -155.738 0.000 0
COW var_2 O79 C78 S C81 0.011 20.000 1
COW var_3 C78 S C81 C82 179.980 20.000 1
COW var_4 S C81 C82 N81 179.955 20.000 3
COW var_5 C81 C82 N81 C83 179.972 20.000 3
COW CONST_8 C82 N81 C83 C84 180.000 0.000 0
COW var_6 N81 C83 C84 C85 -179.996 20.000 3
COW var_7 C83 C84 C85 N82 179.992 20.000 3
COW var_8 C84 C85 N82 C86 -179.965 20.000 3
COW CONST_9 C85 N82 C86 C87 180.000 0.000 0
COW var_9 N82 C86 C87 C8A 72.542 20.000 3
COW var_10 C86 C87 O83 HO83 -60.024 20.000 1
COW var_11 C86 C87 C8A C8B 53.799 20.000 1
COW var_12 C87 C8A C89 H89 -178.140 20.000 1
COW var_13 C87 C8A C88 H88 -65.426 20.000 1
COW var_14 C87 C8A C8B O7 179.988 20.000 1
COW var_15 C8A C8B O7 P2 -179.997 20.000 1
COW var_16 C8B O7 P2 O6 -174.989 20.000 1
COW var_17 O7 P2 O6 P1 164.979 20.000 1
COW var_18 P2 O6 P1 "O5'" -159.965 20.000 1
COW var_19 O6 P1 "O5'" "C5'" 175.029 20.000 1
COW var_20 P1 "O5'" "C5'" "C4'" 179.994 20.000 1
COW var_21 "O5'" "C5'" "C4'" "O4'" 67.160 20.000 3
COW var_22 "C5'" "C4'" "C3'" "O3'" 120.000 20.000 3
COW var_23 "C4'" "C3'" "C2'" "C1'" -30.000 20.000 3
COW var_24 "C4'" "C3'" "O3'" P3 -119.988 20.000 1
COW var_25 "C3'" "O3'" P3 O31 -55.012 20.000 1
COW var_26 "C5'" "C4'" "O4'" "C1'" 150.000 20.000 1
COW var_27 "C4'" "O4'" "C1'" N9 -150.000 20.000 1
COW var_28 "O4'" "C1'" "C2'" "O2'" 150.000 20.000 3
COW var_29 "C1'" "C2'" "O2'" "HO2'" 67.277 20.000 1
COW var_30 "O4'" "C1'" N9 C8 19.042 20.000 1
COW CONST_10 "C1'" N9 C4 C5 180.000 0.000 0
COW CONST_11 "C1'" N9 C8 N7 180.000 0.000 0
COW CONST_12 N9 C8 N7 C5 0.000 0.000 0
COW CONST_13 C8 N7 C5 C6 180.000 0.000 0
COW CONST_14 N7 C5 C4 N9 0.000 0.000 0
COW CONST_15 C5 C4 N3 C2 0.000 0.000 0
COW CONST_16 N7 C5 C6 N1 180.000 0.000 0
COW CONST_17 C5 C6 N6 HN6 -179.965 0.000 0
COW CONST_18 C5 C6 N1 C2 0.000 0.000 0
COW CONST_19 C6 N1 C2 N3 0.000 0.000 0
COW CONST_20 N1 C2 N3 C4 0.000 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
COW chir_01 "C3'" "O3'" "C2'" "C4'" negativ
COW chir_02 "C2'" "C3'" "O2'" "C1'" negativ
COW chir_03 "C1'" "C2'" N9 "O4'" positiv
COW chir_04 "C4'" "C3'" "O4'" "C5'" positiv
COW chir_05 C8A C8B C89 C88 negativ
COW chir_06 C87 C8A O83 C86 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
COW plan-1 N9 0.020
COW plan-1 "C1'" 0.020
COW plan-1 C4 0.020
COW plan-1 C8 0.020
COW plan-1 N7 0.020
COW plan-1 N3 0.020
COW plan-1 C5 0.020
COW plan-1 C2 0.020
COW plan-1 N1 0.020
COW plan-1 C6 0.020
COW plan-1 H2 0.020
COW plan-1 N6 0.020
COW plan-1 H8 0.020
COW plan-1 HN6A 0.020
COW plan-1 HN6 0.020
COW plan-2 N6 0.020
COW plan-2 C6 0.020
COW plan-2 HN6 0.020
COW plan-2 HN6A 0.020
COW plan-3 C86 0.020
COW plan-3 C87 0.020
COW plan-3 O82 0.020
COW plan-3 N82 0.020
COW plan-3 HN82 0.020
COW plan-4 N82 0.020
COW plan-4 C86 0.020
COW plan-4 C85 0.020
COW plan-4 HN82 0.020
COW plan-5 C83 0.020
COW plan-5 C84 0.020
COW plan-5 O81 0.020
COW plan-5 N81 0.020
COW plan-5 HN81 0.020
COW plan-6 N81 0.020
COW plan-6 C83 0.020
COW plan-6 C82 0.020
COW plan-6 HN81 0.020
COW plan-7 C78 0.020
COW plan-7 S 0.020
COW plan-7 O79 0.020
COW plan-7 C77 0.020
COW plan-8 C77 0.020
COW plan-8 C78 0.020
COW plan-8 C72 0.020
COW plan-8 C76 0.020
COW plan-8 C75 0.020
COW plan-8 C74 0.020
COW plan-8 C73 0.020
COW plan-8 N71 0.020
COW plan-8 H76 0.020
COW plan-8 H75 0.020
COW plan-8 H74 0.020
COW plan-8 H73 0.020
COW plan-8 HN7A 0.020
COW plan-8 HN71 0.020
COW plan-9 N71 0.020
COW plan-9 C72 0.020
COW plan-9 HN71 0.020
COW plan-9 HN7A 0.020
# ------------------------------------------------------
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