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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
ATL ATL '"[(1S,3R,4S,7R)-7-HYDROXY-3-(THYMIN-' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATL
#
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
ATL OXT O OP -0.666 0.000 0.000 0.000
ATL P P P 0.000 -0.689 1.175 0.658
ATL OP1 O OP -0.666 -0.547 2.400 -0.219
ATL OP2 O OP -0.666 -0.053 1.443 2.005
ATL "O5'" O O2 0.000 -2.250 0.837 0.860
ATL "C5'" C CH2 0.000 -2.792 0.595 -0.438
ATL "H5'" H H 0.000 -2.268 -0.245 -0.899
ATL "H5''" H H 0.000 -2.664 1.486 -1.057
ATL "C4'" C CT 0.000 -4.281 0.266 -0.318
ATL "C6'" C CH2 0.000 -5.193 1.382 0.281
ATL "H9'1" H H 0.000 -4.910 2.370 -0.087
ATL "H9'2" H H 0.000 -5.162 1.379 1.373
ATL "O2'" O O2 0.000 -6.526 1.064 -0.165
ATL "C2'" C CH1 0.000 -6.442 -0.191 -0.902
ATL "H2'" H H 0.000 -7.311 -0.461 -1.519
ATL "C3'" C CH1 0.000 -5.071 -0.010 -1.649
ATL "H3'" H H 0.000 -4.742 -0.933 -2.147
ATL "O3'" O OH1 0.000 -5.070 1.113 -2.530
ATL HA H H 0.000 -5.744 0.989 -3.211
ATL "C1'" C CH1 0.000 -5.998 -1.226 0.178
ATL "H1'" H H 0.000 -6.084 -2.248 -0.216
ATL "O4'" O O2 0.000 -4.620 -0.915 0.462
ATL N1 N NR6 0.000 -6.810 -1.078 1.388
ATL C6 C CR16 0.000 -6.289 -0.443 2.481
ATL H6 H H 0.000 -5.280 -0.050 2.453
ATL C5 C CR6 0.000 -7.038 -0.307 3.596
ATL C5M C CH3 0.000 -6.480 0.389 4.810
ATL H73 H H 0.000 -5.619 -0.125 5.147
ATL H72 H H 0.000 -6.221 1.385 4.558
ATL H71 H H 0.000 -7.210 0.398 5.578
ATL C4 C CR6 0.000 -8.353 -0.833 3.611
ATL O4 O O 0.000 -9.047 -0.722 4.605
ATL N3 N NR16 0.000 -8.832 -1.447 2.511
ATL H3 H H 0.000 -9.800 -1.828 2.510
ATL C2 C CR6 0.000 -8.063 -1.568 1.413
ATL O2 O O 0.000 -8.508 -2.130 0.431
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
ATL OXT n/a P START
ATL P OXT "O5'" .
ATL OP1 P . .
ATL OP2 P . .
ATL "O5'" P "C5'" .
ATL "C5'" "O5'" "C4'" .
ATL "H5'" "C5'" . .
ATL "H5''" "C5'" . .
ATL "C4'" "C5'" "C6'" .
ATL "C6'" "C4'" "O2'" .
ATL "H9'1" "C6'" . .
ATL "H9'2" "C6'" . .
ATL "O2'" "C6'" "C2'" .
ATL "C2'" "O2'" "C1'" .
ATL "H2'" "C2'" . .
ATL "C3'" "C2'" "O3'" .
ATL "H3'" "C3'" . .
ATL "O3'" "C3'" HA .
ATL HA "O3'" . .
ATL "C1'" "C2'" N1 .
ATL "H1'" "C1'" . .
ATL "O4'" "C1'" . .
ATL N1 "C1'" C6 .
ATL C6 N1 C5 .
ATL H6 C6 . .
ATL C5 C6 C4 .
ATL C5M C5 H71 .
ATL H73 C5M . .
ATL H72 C5M . .
ATL H71 C5M . .
ATL C4 C5 N3 .
ATL O4 C4 . .
ATL N3 C4 C2 .
ATL H3 N3 . .
ATL C2 N3 O2 .
ATL O2 C2 . END
ATL "C4'" "O4'" . ADD
ATL "C4'" "C3'" . ADD
ATL N1 C2 . 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
ATL OP1 P deloc 1.510 0.020
ATL OP2 P deloc 1.510 0.020
ATL "O5'" P single 1.610 0.020
ATL P OXT deloc 1.510 0.020
ATL "C5'" "O5'" single 1.426 0.020
ATL "C4'" "C5'" single 1.524 0.020
ATL "H5'" "C5'" single 1.092 0.020
ATL "H5''" "C5'" single 1.092 0.020
ATL "C4'" "O4'" single 1.426 0.020
ATL "C4'" "C3'" single 1.524 0.020
ATL "C6'" "C4'" single 1.524 0.020
ATL "O4'" "C1'" single 1.426 0.020
ATL "O3'" "C3'" single 1.432 0.020
ATL "C3'" "C2'" single 1.524 0.020
ATL "H3'" "C3'" single 1.099 0.020
ATL HA "O3'" single 0.967 0.020
ATL "C2'" "O2'" single 1.426 0.020
ATL "C1'" "C2'" single 1.524 0.020
ATL "H2'" "C2'" single 1.099 0.020
ATL "O2'" "C6'" single 1.426 0.020
ATL N1 "C1'" single 1.465 0.020
ATL "H1'" "C1'" single 1.099 0.020
ATL "H9'1" "C6'" single 1.092 0.020
ATL "H9'2" "C6'" single 1.092 0.020
ATL N1 C2 single 1.410 0.020
ATL C6 N1 single 1.337 0.020
ATL O2 C2 double 1.250 0.020
ATL C2 N3 single 1.337 0.020
ATL N3 C4 single 1.337 0.020
ATL H3 N3 single 1.040 0.020
ATL O4 C4 double 1.250 0.020
ATL C4 C5 single 1.487 0.020
ATL C5M C5 single 1.506 0.020
ATL C5 C6 double 1.390 0.020
ATL H71 C5M single 1.059 0.020
ATL H72 C5M single 1.059 0.020
ATL H73 C5M single 1.059 0.020
ATL H6 C6 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
ATL OXT P OP1 119.900 3.000
ATL OXT P OP2 119.900 3.000
ATL OXT P "O5'" 108.200 3.000
ATL OP1 P OP2 119.900 3.000
ATL OP1 P "O5'" 108.200 3.000
ATL OP2 P "O5'" 108.200 3.000
ATL P "O5'" "C5'" 120.500 3.000
ATL "O5'" "C5'" "H5'" 109.470 3.000
ATL "O5'" "C5'" "H5''" 109.470 3.000
ATL "O5'" "C5'" "C4'" 109.500 3.000
ATL "H5'" "C5'" "H5''" 107.900 3.000
ATL "H5'" "C5'" "C4'" 109.470 3.000
ATL "H5''" "C5'" "C4'" 109.470 3.000
ATL "C5'" "C4'" "C6'" 111.000 3.000
ATL "C5'" "C4'" "O4'" 109.470 3.000
ATL "C5'" "C4'" "C3'" 111.000 3.000
ATL "O4'" "C4'" "C3'" 109.470 3.000
ATL "C6'" "C4'" "O4'" 109.470 3.000
ATL "C6'" "C4'" "C3'" 111.000 3.000
ATL "C4'" "C6'" "H9'1" 109.470 3.000
ATL "C4'" "C6'" "H9'2" 109.470 3.000
ATL "C4'" "C6'" "O2'" 109.500 3.000
ATL "H9'1" "C6'" "H9'2" 107.900 3.000
ATL "H9'1" "C6'" "O2'" 109.470 3.000
ATL "H9'2" "C6'" "O2'" 109.470 3.000
ATL "C6'" "O2'" "C2'" 111.800 3.000
ATL "O2'" "C2'" "H2'" 109.470 3.000
ATL "O2'" "C2'" "C3'" 109.470 3.000
ATL "O2'" "C2'" "C1'" 109.470 3.000
ATL "H2'" "C2'" "C3'" 108.340 3.000
ATL "H2'" "C2'" "C1'" 108.340 3.000
ATL "C3'" "C2'" "C1'" 111.000 3.000
ATL "C2'" "C3'" "H3'" 108.340 3.000
ATL "C2'" "C3'" "O3'" 109.470 3.000
ATL "C2'" "C3'" "C4'" 111.000 3.000
ATL "H3'" "C3'" "O3'" 109.470 3.000
ATL "H3'" "C3'" "C4'" 108.340 3.000
ATL "O3'" "C3'" "C4'" 109.470 3.000
ATL "C3'" "O3'" HA 109.470 3.000
ATL "C2'" "C1'" "H1'" 108.340 3.000
ATL "C2'" "C1'" "O4'" 109.470 3.000
ATL "C2'" "C1'" N1 109.470 3.000
ATL "H1'" "C1'" "O4'" 109.470 3.000
ATL "H1'" "C1'" N1 109.470 3.000
ATL "O4'" "C1'" N1 109.470 3.000
ATL "C1'" "O4'" "C4'" 111.800 3.000
ATL "C1'" N1 C6 120.000 3.000
ATL "C1'" N1 C2 120.000 3.000
ATL C6 N1 C2 120.000 3.000
ATL N1 C6 H6 120.000 3.000
ATL N1 C6 C5 120.000 3.000
ATL H6 C6 C5 120.000 3.000
ATL C6 C5 C5M 120.000 3.000
ATL C6 C5 C4 120.000 3.000
ATL C5M C5 C4 120.000 3.000
ATL C5 C5M H73 109.470 3.000
ATL C5 C5M H72 109.470 3.000
ATL C5 C5M H71 109.470 3.000
ATL H73 C5M H72 109.470 3.000
ATL H73 C5M H71 109.470 3.000
ATL H72 C5M H71 109.470 3.000
ATL C5 C4 O4 120.000 3.000
ATL C5 C4 N3 120.000 3.000
ATL O4 C4 N3 120.000 3.000
ATL C4 N3 H3 120.000 3.000
ATL C4 N3 C2 120.000 3.000
ATL H3 N3 C2 120.000 3.000
ATL N3 C2 O2 120.000 3.000
ATL N3 C2 N1 120.000 3.000
ATL O2 C2 N1 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
ATL var_1 OXT P "O5'" "C5'" -60.002 20.000 1
ATL var_2 P "O5'" "C5'" "C4'" 179.990 20.000 1
ATL var_3 "O5'" "C5'" "C4'" "C6'" 61.881 20.000 1
ATL var_4 "C5'" "C4'" "O4'" "C1'" 180.000 20.000 1
ATL var_5 "C5'" "C4'" "C3'" "C2'" 180.000 20.000 1
ATL var_6 "C5'" "C4'" "C6'" "O2'" 158.929 20.000 1
ATL var_7 "C4'" "C6'" "O2'" "C2'" 3.367 20.000 1
ATL var_8 "C6'" "O2'" "C2'" "C1'" 64.415 20.000 1
ATL var_9 "O2'" "C2'" "C3'" "O3'" -60.000 20.000 3
ATL var_10 "C2'" "C3'" "O3'" HA -61.401 20.000 1
ATL var_11 "O2'" "C2'" "C1'" N1 60.000 20.000 3
ATL var_12 "C2'" "C1'" "O4'" "C4'" 0.000 20.000 1
ATL var_13 "C2'" "C1'" N1 C6 -102.863 20.000 1
ATL CONST_1 "C1'" N1 C2 N3 180.000 0.000 0
ATL CONST_2 "C1'" N1 C6 C5 180.000 0.000 0
ATL CONST_3 N1 C6 C5 C4 0.000 0.000 0
ATL var_14 C6 C5 C5M H71 179.980 20.000 1
ATL CONST_4 C6 C5 C4 N3 0.000 0.000 0
ATL CONST_5 C5 C4 N3 C2 0.000 0.000 0
ATL CONST_6 C4 N3 C2 O2 180.000 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
ATL chir_01 "C4'" "C5'" "O4'" "C3'" positiv
ATL chir_02 "C3'" "C4'" "O3'" "C2'" positiv
ATL chir_03 "C2'" "C3'" "O2'" "C1'" positiv
ATL chir_04 "C1'" "O4'" "C2'" N1 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
ATL plan-1 N1 0.020
ATL plan-1 "C1'" 0.020
ATL plan-1 C2 0.020
ATL plan-1 C6 0.020
ATL plan-1 N3 0.020
ATL plan-1 C4 0.020
ATL plan-1 C5 0.020
ATL plan-1 O2 0.020
ATL plan-1 H3 0.020
ATL plan-1 O4 0.020
ATL plan-1 C5M 0.020
ATL plan-1 H6 0.020
# ------------------------------------------------------
|
