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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
CO4 CO4 '2,4-DIAMINO-5-METHYL-6-[(3,4,5-TRIME' non-polymer 52 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CO4
#
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
CO4 "N4'" N NH2 0.000 0.000 0.000 0.000
CO4 "H4'1" H H 0.000 0.997 -0.073 0.171
CO4 "H4'2" H H 0.000 -0.468 -0.735 -0.518
CO4 C4D C CR6 0.000 -0.709 1.085 0.466
CO4 "N3'" N NRD6 0.000 -0.210 2.309 0.386
CO4 C4A C CR66 0.000 -1.992 0.920 1.042
CO4 C8A C CR66 0.000 -2.679 2.069 1.505
CO4 "N1'" N NRD6 0.000 -2.085 3.264 1.377
CO4 C2D C CR6 0.000 -0.887 3.362 0.833
CO4 "N2'" N NH2 0.000 -0.312 4.614 0.721
CO4 "H2'2" H H 0.000 -0.803 5.437 1.053
CO4 "H2'1" H H 0.000 0.608 4.723 0.306
CO4 "N8'" N NRD6 0.000 -3.888 1.942 2.052
CO4 "C7'" C CR16 0.000 -4.463 0.766 2.172
CO4 "H7'" H H 0.000 -5.446 0.703 2.621
CO4 C6D C CR6 0.000 -3.842 -0.398 1.737
CO4 C5D C CR6 0.000 -2.596 -0.336 1.171
CO4 C51 C CH3 0.000 -1.897 -1.585 0.696
CO4 H513 H H 0.000 -0.858 -1.504 0.889
CO4 H512 H H 0.000 -2.287 -2.425 1.210
CO4 H511 H H 0.000 -2.054 -1.704 -0.344
CO4 "C8'" C CH2 0.000 -4.536 -1.726 1.894
CO4 "H8'1" H H 0.000 -3.925 -2.384 2.517
CO4 "H8'2" H H 0.000 -4.673 -2.183 0.912
CO4 "N9'" N N 0.000 -5.840 -1.524 2.527
CO4 "C9'" C CH3 0.000 -5.960 -1.566 3.987
CO4 "H9'3" H H 0.000 -5.566 -2.480 4.350
CO4 "H9'2" H H 0.000 -5.421 -0.758 4.411
CO4 "H9'1" H H 0.000 -6.981 -1.490 4.262
CO4 "C1'" C CR6 0.000 -6.972 -1.291 1.739
CO4 "C2'" C CR16 0.000 -6.849 -1.203 0.359
CO4 "H2'" H H 0.000 -5.877 -1.314 -0.106
CO4 "C3'" C CR6 0.000 -7.969 -0.973 -0.423
CO4 "O3'" O O2 0.000 -7.849 -0.887 -1.774
CO4 C3B C CH3 0.000 -6.466 -1.073 -2.079
CO4 H3B3 H H 0.000 -5.894 -0.320 -1.602
CO4 H3B2 H H 0.000 -6.153 -2.025 -1.735
CO4 H3B1 H H 0.000 -6.324 -1.013 -3.127
CO4 "C4'" C CR6 0.000 -9.217 -0.836 0.174
CO4 "O4'" O O2 0.000 -10.318 -0.609 -0.594
CO4 C4B C CH3 0.000 -10.854 -1.889 -0.936
CO4 H4B3 H H 0.000 -10.129 -2.444 -1.474
CO4 H4B2 H H 0.000 -11.114 -2.412 -0.053
CO4 H4B1 H H 0.000 -11.717 -1.762 -1.537
CO4 "C5'" C CR6 0.000 -9.338 -0.918 1.555
CO4 "C6'" C CR16 0.000 -8.216 -1.148 2.336
CO4 "H6'" H H 0.000 -8.310 -1.216 3.413
CO4 "O5'" O O2 0.000 -10.557 -0.778 2.141
CO4 C5B C CH3 0.000 -10.358 -0.917 3.549
CO4 H5B3 H H 0.000 -9.948 -1.872 3.755
CO4 H5B2 H H 0.000 -9.691 -0.167 3.887
CO4 H5B1 H H 0.000 -11.286 -0.816 4.049
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
CO4 "N4'" n/a C4D START
CO4 "H4'1" "N4'" . .
CO4 "H4'2" "N4'" . .
CO4 C4D "N4'" C4A .
CO4 "N3'" C4D . .
CO4 C4A C4D C8A .
CO4 C8A C4A "N8'" .
CO4 "N1'" C8A C2D .
CO4 C2D "N1'" "N2'" .
CO4 "N2'" C2D "H2'1" .
CO4 "H2'2" "N2'" . .
CO4 "H2'1" "N2'" . .
CO4 "N8'" C8A "C7'" .
CO4 "C7'" "N8'" C6D .
CO4 "H7'" "C7'" . .
CO4 C6D "C7'" "C8'" .
CO4 C5D C6D C51 .
CO4 C51 C5D H511 .
CO4 H513 C51 . .
CO4 H512 C51 . .
CO4 H511 C51 . .
CO4 "C8'" C6D "N9'" .
CO4 "H8'1" "C8'" . .
CO4 "H8'2" "C8'" . .
CO4 "N9'" "C8'" "C1'" .
CO4 "C9'" "N9'" "H9'1" .
CO4 "H9'3" "C9'" . .
CO4 "H9'2" "C9'" . .
CO4 "H9'1" "C9'" . .
CO4 "C1'" "N9'" "C2'" .
CO4 "C2'" "C1'" "C3'" .
CO4 "H2'" "C2'" . .
CO4 "C3'" "C2'" "C4'" .
CO4 "O3'" "C3'" C3B .
CO4 C3B "O3'" H3B1 .
CO4 H3B3 C3B . .
CO4 H3B2 C3B . .
CO4 H3B1 C3B . .
CO4 "C4'" "C3'" "C5'" .
CO4 "O4'" "C4'" C4B .
CO4 C4B "O4'" H4B1 .
CO4 H4B3 C4B . .
CO4 H4B2 C4B . .
CO4 H4B1 C4B . .
CO4 "C5'" "C4'" "O5'" .
CO4 "C6'" "C5'" "H6'" .
CO4 "H6'" "C6'" . .
CO4 "O5'" "C5'" C5B .
CO4 C5B "O5'" H5B1 .
CO4 H5B3 C5B . .
CO4 H5B2 C5B . .
CO4 H5B1 C5B . END
CO4 C2D "N3'" . ADD
CO4 C4A C5D . ADD
CO4 "C1'" "C6'" . 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
CO4 "N2'" C2D single 1.355 0.020
CO4 "H2'1" "N2'" single 1.010 0.020
CO4 "H2'2" "N2'" single 1.010 0.020
CO4 C2D "N3'" double 1.350 0.020
CO4 C2D "N1'" single 1.350 0.020
CO4 "N3'" C4D single 1.350 0.020
CO4 C4D "N4'" single 1.355 0.020
CO4 C4A C4D double 1.490 0.020
CO4 "H4'1" "N4'" single 1.010 0.020
CO4 "H4'2" "N4'" single 1.010 0.020
CO4 C4A C5D single 1.490 0.020
CO4 C8A C4A single 1.490 0.020
CO4 C5D C6D double 1.487 0.020
CO4 C51 C5D single 1.506 0.020
CO4 C6D "C7'" single 1.390 0.020
CO4 "C8'" C6D single 1.511 0.020
CO4 "C7'" "N8'" double 1.337 0.020
CO4 "H7'" "C7'" single 1.083 0.020
CO4 "N8'" C8A single 1.350 0.020
CO4 "N1'" C8A double 1.350 0.020
CO4 "N9'" "C8'" single 1.455 0.020
CO4 "H8'1" "C8'" single 1.092 0.020
CO4 "H8'2" "C8'" single 1.092 0.020
CO4 "C1'" "N9'" single 1.400 0.020
CO4 "C9'" "N9'" single 1.455 0.020
CO4 "C1'" "C6'" double 1.390 0.020
CO4 "C2'" "C1'" single 1.390 0.020
CO4 "C6'" "C5'" single 1.390 0.020
CO4 "H6'" "C6'" single 1.083 0.020
CO4 "O5'" "C5'" single 1.370 0.020
CO4 "C5'" "C4'" double 1.487 0.020
CO4 C5B "O5'" single 1.426 0.020
CO4 H5B1 C5B single 1.059 0.020
CO4 H5B2 C5B single 1.059 0.020
CO4 H5B3 C5B single 1.059 0.020
CO4 "O4'" "C4'" single 1.370 0.020
CO4 "C4'" "C3'" single 1.487 0.020
CO4 C4B "O4'" single 1.426 0.020
CO4 H4B1 C4B single 1.059 0.020
CO4 H4B2 C4B single 1.059 0.020
CO4 H4B3 C4B single 1.059 0.020
CO4 "O3'" "C3'" single 1.370 0.020
CO4 "C3'" "C2'" double 1.390 0.020
CO4 C3B "O3'" single 1.426 0.020
CO4 H3B1 C3B single 1.059 0.020
CO4 H3B2 C3B single 1.059 0.020
CO4 H3B3 C3B single 1.059 0.020
CO4 "H2'" "C2'" single 1.083 0.020
CO4 "H9'1" "C9'" single 1.059 0.020
CO4 "H9'2" "C9'" single 1.059 0.020
CO4 "H9'3" "C9'" single 1.059 0.020
CO4 H511 C51 single 1.059 0.020
CO4 H512 C51 single 1.059 0.020
CO4 H513 C51 single 1.059 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
CO4 "H4'1" "N4'" "H4'2" 120.000 3.000
CO4 "H4'1" "N4'" C4D 120.000 3.000
CO4 "H4'2" "N4'" C4D 120.000 3.000
CO4 "N4'" C4D "N3'" 120.000 3.000
CO4 "N4'" C4D C4A 120.000 3.000
CO4 "N3'" C4D C4A 120.000 3.000
CO4 C4D "N3'" C2D 120.000 3.000
CO4 C4D C4A C8A 120.000 3.000
CO4 C4D C4A C5D 120.000 3.000
CO4 C8A C4A C5D 120.000 3.000
CO4 C4A C8A "N1'" 120.000 3.000
CO4 C4A C8A "N8'" 120.000 3.000
CO4 "N1'" C8A "N8'" 120.000 3.000
CO4 C8A "N1'" C2D 120.000 3.000
CO4 "N1'" C2D "N2'" 120.000 3.000
CO4 "N1'" C2D "N3'" 120.000 3.000
CO4 "N2'" C2D "N3'" 120.000 3.000
CO4 C2D "N2'" "H2'2" 120.000 3.000
CO4 C2D "N2'" "H2'1" 120.000 3.000
CO4 "H2'2" "N2'" "H2'1" 120.000 3.000
CO4 C8A "N8'" "C7'" 120.000 3.000
CO4 "N8'" "C7'" "H7'" 120.000 3.000
CO4 "N8'" "C7'" C6D 120.000 3.000
CO4 "H7'" "C7'" C6D 120.000 3.000
CO4 "C7'" C6D C5D 120.000 3.000
CO4 "C7'" C6D "C8'" 120.000 3.000
CO4 C5D C6D "C8'" 120.000 3.000
CO4 C6D C5D C51 120.000 3.000
CO4 C6D C5D C4A 120.000 3.000
CO4 C51 C5D C4A 120.000 3.000
CO4 C5D C51 H513 109.470 3.000
CO4 C5D C51 H512 109.470 3.000
CO4 C5D C51 H511 109.470 3.000
CO4 H513 C51 H512 109.470 3.000
CO4 H513 C51 H511 109.470 3.000
CO4 H512 C51 H511 109.470 3.000
CO4 C6D "C8'" "H8'1" 109.470 3.000
CO4 C6D "C8'" "H8'2" 109.470 3.000
CO4 C6D "C8'" "N9'" 109.470 3.000
CO4 "H8'1" "C8'" "H8'2" 107.900 3.000
CO4 "H8'1" "C8'" "N9'" 109.470 3.000
CO4 "H8'2" "C8'" "N9'" 109.470 3.000
CO4 "C8'" "N9'" "C9'" 120.000 3.000
CO4 "C8'" "N9'" "C1'" 120.000 3.000
CO4 "C9'" "N9'" "C1'" 120.000 3.000
CO4 "N9'" "C9'" "H9'3" 109.470 3.000
CO4 "N9'" "C9'" "H9'2" 109.470 3.000
CO4 "N9'" "C9'" "H9'1" 109.470 3.000
CO4 "H9'3" "C9'" "H9'2" 109.470 3.000
CO4 "H9'3" "C9'" "H9'1" 109.470 3.000
CO4 "H9'2" "C9'" "H9'1" 109.470 3.000
CO4 "N9'" "C1'" "C2'" 120.000 3.000
CO4 "N9'" "C1'" "C6'" 120.000 3.000
CO4 "C2'" "C1'" "C6'" 120.000 3.000
CO4 "C1'" "C2'" "H2'" 120.000 3.000
CO4 "C1'" "C2'" "C3'" 120.000 3.000
CO4 "H2'" "C2'" "C3'" 120.000 3.000
CO4 "C2'" "C3'" "O3'" 120.000 3.000
CO4 "C2'" "C3'" "C4'" 120.000 3.000
CO4 "O3'" "C3'" "C4'" 120.000 3.000
CO4 "C3'" "O3'" C3B 120.000 3.000
CO4 "O3'" C3B H3B3 109.470 3.000
CO4 "O3'" C3B H3B2 109.470 3.000
CO4 "O3'" C3B H3B1 109.470 3.000
CO4 H3B3 C3B H3B2 109.470 3.000
CO4 H3B3 C3B H3B1 109.470 3.000
CO4 H3B2 C3B H3B1 109.470 3.000
CO4 "C3'" "C4'" "O4'" 120.000 3.000
CO4 "C3'" "C4'" "C5'" 120.000 3.000
CO4 "O4'" "C4'" "C5'" 120.000 3.000
CO4 "C4'" "O4'" C4B 120.000 3.000
CO4 "O4'" C4B H4B3 109.470 3.000
CO4 "O4'" C4B H4B2 109.470 3.000
CO4 "O4'" C4B H4B1 109.470 3.000
CO4 H4B3 C4B H4B2 109.470 3.000
CO4 H4B3 C4B H4B1 109.470 3.000
CO4 H4B2 C4B H4B1 109.470 3.000
CO4 "C4'" "C5'" "C6'" 120.000 3.000
CO4 "C4'" "C5'" "O5'" 120.000 3.000
CO4 "C6'" "C5'" "O5'" 120.000 3.000
CO4 "C5'" "C6'" "H6'" 120.000 3.000
CO4 "C5'" "C6'" "C1'" 120.000 3.000
CO4 "H6'" "C6'" "C1'" 120.000 3.000
CO4 "C5'" "O5'" C5B 120.000 3.000
CO4 "O5'" C5B H5B3 109.470 3.000
CO4 "O5'" C5B H5B2 109.470 3.000
CO4 "O5'" C5B H5B1 109.470 3.000
CO4 H5B3 C5B H5B2 109.470 3.000
CO4 H5B3 C5B H5B1 109.470 3.000
CO4 H5B2 C5B H5B1 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
CO4 CONST_1 "H4'2" "N4'" C4D C4A 41.553 0.000 0
CO4 CONST_2 "N4'" C4D "N3'" C2D 180.000 0.000 0
CO4 CONST_3 "N4'" C4D C4A C8A 180.000 0.000 0
CO4 CONST_4 C4D C4A C5D C6D 180.000 0.000 0
CO4 CONST_5 C4D C4A C8A "N8'" 180.000 0.000 0
CO4 CONST_6 C4A C8A "N1'" C2D 0.000 0.000 0
CO4 CONST_7 C8A "N1'" C2D "N2'" 180.000 0.000 0
CO4 CONST_8 "N1'" C2D "N3'" C4D 0.000 0.000 0
CO4 CONST_9 "N1'" C2D "N2'" "H2'1" -179.916 0.000 0
CO4 CONST_10 C4A C8A "N8'" "C7'" 0.000 0.000 0
CO4 CONST_11 C8A "N8'" "C7'" C6D 0.000 0.000 0
CO4 CONST_12 "N8'" "C7'" C6D "C8'" 180.000 0.000 0
CO4 CONST_13 "C7'" C6D C5D C51 180.000 0.000 0
CO4 var_1 C6D C5D C51 H511 96.711 20.000 1
CO4 var_2 "C7'" C6D "C8'" "N9'" -0.010 20.000 2
CO4 var_3 C6D "C8'" "N9'" "C1'" 90.002 20.000 1
CO4 var_4 "C8'" "N9'" "C9'" "H9'1" -174.838 20.000 1
CO4 var_5 "C8'" "N9'" "C1'" "C2'" -2.373 20.000 1
CO4 CONST_14 "N9'" "C1'" "C6'" "C5'" 180.000 0.000 0
CO4 CONST_15 "N9'" "C1'" "C2'" "C3'" 180.000 0.000 0
CO4 CONST_16 "C1'" "C2'" "C3'" "C4'" 0.000 0.000 0
CO4 var_6 "C2'" "C3'" "O3'" C3B 0.020 20.000 1
CO4 var_7 "C3'" "O3'" C3B H3B1 -179.951 20.000 1
CO4 CONST_17 "C2'" "C3'" "C4'" "C5'" 0.000 0.000 0
CO4 var_8 "C3'" "C4'" "O4'" C4B 90.023 20.000 1
CO4 var_9 "C4'" "O4'" C4B H4B1 -179.978 20.000 1
CO4 CONST_18 "C3'" "C4'" "C5'" "O5'" 180.000 0.000 0
CO4 CONST_19 "C4'" "C5'" "C6'" "C1'" 0.000 0.000 0
CO4 var_10 "C4'" "C5'" "O5'" C5B 179.719 20.000 1
CO4 var_11 "C5'" "O5'" C5B H5B1 -179.967 20.000 1
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
CO4 plan-1 "N2'" 0.020
CO4 plan-1 C2D 0.020
CO4 plan-1 "H2'1" 0.020
CO4 plan-1 "H2'2" 0.020
CO4 plan-2 C2D 0.020
CO4 plan-2 "N2'" 0.020
CO4 plan-2 "N3'" 0.020
CO4 plan-2 "N1'" 0.020
CO4 plan-2 C4D 0.020
CO4 plan-2 "N4'" 0.020
CO4 plan-2 C4A 0.020
CO4 plan-2 C5D 0.020
CO4 plan-2 C8A 0.020
CO4 plan-2 C6D 0.020
CO4 plan-2 "C7'" 0.020
CO4 plan-2 "N8'" 0.020
CO4 plan-2 C51 0.020
CO4 plan-2 "C8'" 0.020
CO4 plan-2 "H7'" 0.020
CO4 plan-2 "H2'2" 0.020
CO4 plan-2 "H2'1" 0.020
CO4 plan-2 "H4'1" 0.020
CO4 plan-2 "H4'2" 0.020
CO4 plan-3 "N4'" 0.020
CO4 plan-3 C4D 0.020
CO4 plan-3 "H4'1" 0.020
CO4 plan-3 "H4'2" 0.020
CO4 plan-4 "N9'" 0.020
CO4 plan-4 "C8'" 0.020
CO4 plan-4 "C1'" 0.020
CO4 plan-4 "C9'" 0.020
CO4 plan-5 "C1'" 0.020
CO4 plan-5 "N9'" 0.020
CO4 plan-5 "C6'" 0.020
CO4 plan-5 "C2'" 0.020
CO4 plan-5 "C5'" 0.020
CO4 plan-5 "C4'" 0.020
CO4 plan-5 "C3'" 0.020
CO4 plan-5 "H6'" 0.020
CO4 plan-5 "O5'" 0.020
CO4 plan-5 "O4'" 0.020
CO4 plan-5 "O3'" 0.020
CO4 plan-5 "H2'" 0.020
# ------------------------------------------------------
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