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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
ATA ATA 'ATRAZINE GLUTATHIONE CONJUGATE ' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ATA
#
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
ATA "OT'" O OC -0.500 0.000 0.000 0.000
ATA CD C C 0.000 -1.248 0.050 0.079
ATA OD O OC -0.500 -1.811 1.119 0.401
ATA CAD C CH2 0.000 -2.070 -1.177 -0.214
ATA "HA'1" H H 0.000 -1.794 -1.975 0.478
ATA "HA'2" H H 0.000 -1.883 -1.505 -1.239
ATA ND N NH1 0.000 -3.492 -0.860 -0.054
ATA "HN'" H H 0.000 -3.775 0.071 0.216
ATA C C C 0.000 -4.422 -1.813 -0.266
ATA O O O 0.000 -4.083 -2.931 -0.590
ATA CA C CH1 0.000 -5.885 -1.487 -0.100
ATA HA H H 0.000 -6.427 -2.388 0.219
ATA N N NH1 0.000 -6.041 -0.439 0.912
ATA HN H H 0.000 -6.030 0.533 0.638
ATA "C'" C C 0.000 -6.199 -0.773 2.207
ATA "O'" O O 0.000 -6.213 -1.941 2.536
ATA "CG'" C CH2 0.000 -6.359 0.304 3.247
ATA "HG'1" H H 0.000 -7.243 0.903 3.017
ATA "HG'2" H H 0.000 -5.476 0.946 3.245
ATA "CB'" C CH2 0.000 -6.522 -0.338 4.627
ATA "HB'1" H H 0.000 -5.637 -0.937 4.854
ATA "HB'2" H H 0.000 -7.405 -0.980 4.627
ATA "CA'" C CH1 0.000 -6.684 0.755 5.684
ATA "HA'" H H 0.000 -7.574 1.358 5.453
ATA "CC'" C C 0.000 -6.844 0.122 7.042
ATA "O2'" O OC -0.500 -7.985 -0.165 7.467
ATA "O1'" O OC -0.500 -5.836 -0.114 7.744
ATA "N'" N NH2 0.000 -5.496 1.618 5.683
ATA "HN'2" H H 0.000 -4.985 1.785 6.541
ATA "HN'1" H H 0.000 -5.180 2.052 4.823
ATA CB C CH2 0.000 -6.452 -0.996 -1.434
ATA HB1 H H 0.000 -6.334 -1.777 -2.188
ATA HB2 H H 0.000 -5.912 -0.101 -1.751
ATA SG S S2 0.000 -8.207 -0.607 -1.236
ATA C2 C CR6 0.000 -8.591 -0.082 -2.873
ATA N3 N NRD6 0.000 -9.827 0.306 -3.175
ATA C4 C CR6 0.000 -10.116 0.701 -4.410
ATA N7 N NH1 0.000 -11.398 1.105 -4.723
ATA H7 H H 0.000 -11.618 1.404 -5.662
ATA C8 C CH1 0.000 -12.439 1.099 -3.693
ATA H8 H H 0.000 -11.983 1.280 -2.710
ATA C10 C CH3 0.000 -13.144 -0.259 -3.687
ATA H103 H H 0.000 -12.439 -1.023 -3.480
ATA H102 H H 0.000 -13.897 -0.264 -2.943
ATA H101 H H 0.000 -13.584 -0.434 -4.635
ATA C9 C CH3 0.000 -13.459 2.200 -3.993
ATA H93 H H 0.000 -12.972 3.141 -3.998
ATA H92 H H 0.000 -13.899 2.026 -4.940
ATA H91 H H 0.000 -14.212 2.197 -3.248
ATA N5 N NRD6 0.000 -9.171 0.706 -5.346
ATA N1 N NRD6 0.000 -7.647 -0.082 -3.810
ATA C6 C CR6 0.000 -7.936 0.316 -5.045
ATA N11 N NH1 0.000 -6.956 0.321 -6.015
ATA H11 H H 0.000 -7.176 0.621 -6.954
ATA C12 C CH2 0.000 -5.594 -0.108 -5.684
ATA H121 H H 0.000 -5.614 -1.142 -5.333
ATA H122 H H 0.000 -5.192 0.535 -4.898
ATA C13 C CH3 0.000 -4.711 -0.007 -6.928
ATA H133 H H 0.000 -5.099 -0.629 -7.693
ATA H132 H H 0.000 -4.689 0.997 -7.270
ATA H131 H H 0.000 -3.725 -0.317 -6.692
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
ATA "OT'" n/a CD START
ATA CD "OT'" CAD .
ATA OD CD . .
ATA CAD CD ND .
ATA "HA'1" CAD . .
ATA "HA'2" CAD . .
ATA ND CAD C .
ATA "HN'" ND . .
ATA C ND CA .
ATA O C . .
ATA CA C CB .
ATA HA CA . .
ATA N CA "C'" .
ATA HN N . .
ATA "C'" N "CG'" .
ATA "O'" "C'" . .
ATA "CG'" "C'" "CB'" .
ATA "HG'1" "CG'" . .
ATA "HG'2" "CG'" . .
ATA "CB'" "CG'" "CA'" .
ATA "HB'1" "CB'" . .
ATA "HB'2" "CB'" . .
ATA "CA'" "CB'" "N'" .
ATA "HA'" "CA'" . .
ATA "CC'" "CA'" "O1'" .
ATA "O2'" "CC'" . .
ATA "O1'" "CC'" . .
ATA "N'" "CA'" "HN'1" .
ATA "HN'2" "N'" . .
ATA "HN'1" "N'" . .
ATA CB CA SG .
ATA HB1 CB . .
ATA HB2 CB . .
ATA SG CB C2 .
ATA C2 SG N1 .
ATA N3 C2 C4 .
ATA C4 N3 N5 .
ATA N7 C4 C8 .
ATA H7 N7 . .
ATA C8 N7 C9 .
ATA H8 C8 . .
ATA C10 C8 H101 .
ATA H103 C10 . .
ATA H102 C10 . .
ATA H101 C10 . .
ATA C9 C8 H91 .
ATA H93 C9 . .
ATA H92 C9 . .
ATA H91 C9 . .
ATA N5 C4 . .
ATA N1 C2 C6 .
ATA C6 N1 N11 .
ATA N11 C6 C12 .
ATA H11 N11 . .
ATA C12 N11 C13 .
ATA H121 C12 . .
ATA H122 C12 . .
ATA C13 C12 H131 .
ATA H133 C13 . .
ATA H132 C13 . .
ATA H131 C13 . END
ATA N5 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
ATA "N'" "CA'" single 1.450 0.020
ATA "HN'1" "N'" single 1.010 0.020
ATA "HN'2" "N'" single 1.010 0.020
ATA "CA'" "CB'" single 1.524 0.020
ATA "CC'" "CA'" single 1.500 0.020
ATA "HA'" "CA'" single 1.099 0.020
ATA "CB'" "CG'" single 1.524 0.020
ATA "HB'1" "CB'" single 1.092 0.020
ATA "HB'2" "CB'" single 1.092 0.020
ATA "CG'" "C'" single 1.510 0.020
ATA "HG'1" "CG'" single 1.092 0.020
ATA "HG'2" "CG'" single 1.092 0.020
ATA "O1'" "CC'" deloc 1.250 0.020
ATA "O2'" "CC'" deloc 1.250 0.020
ATA "O'" "C'" double 1.220 0.020
ATA "C'" N single 1.330 0.020
ATA N5 C6 double 1.350 0.020
ATA N5 C4 single 1.350 0.020
ATA C6 N1 single 1.350 0.020
ATA N11 C6 single 1.350 0.020
ATA N1 C2 double 1.350 0.020
ATA N3 C2 single 1.350 0.020
ATA C2 SG single 1.695 0.020
ATA C4 N3 double 1.350 0.020
ATA N7 C4 single 1.350 0.020
ATA N CA single 1.450 0.020
ATA HN N single 1.010 0.020
ATA CA C single 1.500 0.020
ATA CB CA single 1.524 0.020
ATA HA CA single 1.099 0.020
ATA O C double 1.220 0.020
ATA C ND single 1.330 0.020
ATA SG CB single 1.762 0.020
ATA HB1 CB single 1.092 0.020
ATA HB2 CB single 1.092 0.020
ATA C8 N7 single 1.450 0.020
ATA H7 N7 single 1.010 0.020
ATA C12 N11 single 1.450 0.020
ATA H11 N11 single 1.010 0.020
ATA C13 C12 single 1.513 0.020
ATA H121 C12 single 1.092 0.020
ATA H122 C12 single 1.092 0.020
ATA H131 C13 single 1.059 0.020
ATA H132 C13 single 1.059 0.020
ATA H133 C13 single 1.059 0.020
ATA C9 C8 single 1.524 0.020
ATA C10 C8 single 1.524 0.020
ATA H8 C8 single 1.099 0.020
ATA H91 C9 single 1.059 0.020
ATA H92 C9 single 1.059 0.020
ATA H93 C9 single 1.059 0.020
ATA H101 C10 single 1.059 0.020
ATA H102 C10 single 1.059 0.020
ATA H103 C10 single 1.059 0.020
ATA ND CAD single 1.450 0.020
ATA "HN'" ND single 1.010 0.020
ATA CAD CD single 1.510 0.020
ATA "HA'1" CAD single 1.092 0.020
ATA "HA'2" CAD single 1.092 0.020
ATA OD CD deloc 1.250 0.020
ATA CD "OT'" deloc 1.250 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
ATA "OT'" CD OD 123.000 3.000
ATA "OT'" CD CAD 118.500 3.000
ATA OD CD CAD 118.500 3.000
ATA CD CAD "HA'1" 109.470 3.000
ATA CD CAD "HA'2" 109.470 3.000
ATA CD CAD ND 111.600 3.000
ATA "HA'1" CAD "HA'2" 107.900 3.000
ATA "HA'1" CAD ND 109.470 3.000
ATA "HA'2" CAD ND 109.470 3.000
ATA CAD ND "HN'" 118.500 3.000
ATA CAD ND C 121.500 3.000
ATA "HN'" ND C 120.000 3.000
ATA ND C O 123.000 3.000
ATA ND C CA 116.500 3.000
ATA O C CA 120.500 3.000
ATA C CA HA 108.810 3.000
ATA C CA N 111.600 3.000
ATA C CA CB 109.470 3.000
ATA HA CA N 108.550 3.000
ATA HA CA CB 108.340 3.000
ATA N CA CB 110.000 3.000
ATA CA N HN 118.500 3.000
ATA CA N "C'" 121.500 3.000
ATA HN N "C'" 120.000 3.000
ATA N "C'" "O'" 123.000 3.000
ATA N "C'" "CG'" 116.500 3.000
ATA "O'" "C'" "CG'" 120.500 3.000
ATA "C'" "CG'" "HG'1" 109.470 3.000
ATA "C'" "CG'" "HG'2" 109.470 3.000
ATA "C'" "CG'" "CB'" 109.470 3.000
ATA "HG'1" "CG'" "HG'2" 107.900 3.000
ATA "HG'1" "CG'" "CB'" 109.470 3.000
ATA "HG'2" "CG'" "CB'" 109.470 3.000
ATA "CG'" "CB'" "HB'1" 109.470 3.000
ATA "CG'" "CB'" "HB'2" 109.470 3.000
ATA "CG'" "CB'" "CA'" 111.000 3.000
ATA "HB'1" "CB'" "HB'2" 107.900 3.000
ATA "HB'1" "CB'" "CA'" 109.470 3.000
ATA "HB'2" "CB'" "CA'" 109.470 3.000
ATA "CB'" "CA'" "HA'" 108.340 3.000
ATA "CB'" "CA'" "CC'" 109.470 3.000
ATA "CB'" "CA'" "N'" 109.470 3.000
ATA "HA'" "CA'" "CC'" 108.810 3.000
ATA "HA'" "CA'" "N'" 109.470 3.000
ATA "CC'" "CA'" "N'" 109.470 3.000
ATA "CA'" "CC'" "O2'" 118.500 3.000
ATA "CA'" "CC'" "O1'" 118.500 3.000
ATA "O2'" "CC'" "O1'" 123.000 3.000
ATA "CA'" "N'" "HN'2" 120.000 3.000
ATA "CA'" "N'" "HN'1" 120.000 3.000
ATA "HN'2" "N'" "HN'1" 120.000 3.000
ATA CA CB HB1 109.470 3.000
ATA CA CB HB2 109.470 3.000
ATA CA CB SG 109.500 3.000
ATA HB1 CB HB2 107.900 3.000
ATA HB1 CB SG 109.500 3.000
ATA HB2 CB SG 109.500 3.000
ATA CB SG C2 100.034 3.000
ATA SG C2 N3 120.000 3.000
ATA SG C2 N1 120.000 3.000
ATA N3 C2 N1 120.000 3.000
ATA C2 N3 C4 120.000 3.000
ATA N3 C4 N7 120.000 3.000
ATA N3 C4 N5 120.000 3.000
ATA N7 C4 N5 120.000 3.000
ATA C4 N7 H7 120.000 3.000
ATA C4 N7 C8 120.000 3.000
ATA H7 N7 C8 118.500 3.000
ATA N7 C8 H8 108.550 3.000
ATA N7 C8 C10 110.000 3.000
ATA N7 C8 C9 110.000 3.000
ATA H8 C8 C10 108.340 3.000
ATA H8 C8 C9 108.340 3.000
ATA C10 C8 C9 111.000 3.000
ATA C8 C10 H103 109.470 3.000
ATA C8 C10 H102 109.470 3.000
ATA C8 C10 H101 109.470 3.000
ATA H103 C10 H102 109.470 3.000
ATA H103 C10 H101 109.470 3.000
ATA H102 C10 H101 109.470 3.000
ATA C8 C9 H93 109.470 3.000
ATA C8 C9 H92 109.470 3.000
ATA C8 C9 H91 109.470 3.000
ATA H93 C9 H92 109.470 3.000
ATA H93 C9 H91 109.470 3.000
ATA H92 C9 H91 109.470 3.000
ATA C4 N5 C6 120.000 3.000
ATA C2 N1 C6 120.000 3.000
ATA N1 C6 N11 120.000 3.000
ATA N1 C6 N5 120.000 3.000
ATA N11 C6 N5 120.000 3.000
ATA C6 N11 H11 120.000 3.000
ATA C6 N11 C12 120.000 3.000
ATA H11 N11 C12 118.500 3.000
ATA N11 C12 H121 109.470 3.000
ATA N11 C12 H122 109.470 3.000
ATA N11 C12 C13 112.000 3.000
ATA H121 C12 H122 107.900 3.000
ATA H121 C12 C13 109.470 3.000
ATA H122 C12 C13 109.470 3.000
ATA C12 C13 H133 109.470 3.000
ATA C12 C13 H132 109.470 3.000
ATA C12 C13 H131 109.470 3.000
ATA H133 C13 H132 109.470 3.000
ATA H133 C13 H131 109.470 3.000
ATA H132 C13 H131 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
ATA var_1 "OT'" CD CAD ND -179.988 20.000 3
ATA var_2 CD CAD ND C -179.996 20.000 3
ATA CONST_1 CAD ND C CA 180.000 0.000 0
ATA var_3 ND C CA CB 90.014 20.000 3
ATA var_4 C CA N "C'" -89.965 20.000 3
ATA CONST_2 CA N "C'" "CG'" 180.000 0.000 0
ATA var_5 N "C'" "CG'" "CB'" 179.961 20.000 3
ATA var_6 "C'" "CG'" "CB'" "CA'" 179.983 20.000 3
ATA var_7 "CG'" "CB'" "CA'" "N'" -59.992 20.000 3
ATA var_8 "CB'" "CA'" "CC'" "O1'" 90.019 20.000 3
ATA var_9 "CB'" "CA'" "N'" "HN'1" 53.718 20.000 1
ATA var_10 C CA CB SG 179.963 20.000 3
ATA var_11 CA CB SG C2 179.993 20.000 1
ATA var_12 CB SG C2 N1 0.289 20.000 1
ATA CONST_3 SG C2 N3 C4 180.000 0.000 0
ATA CONST_4 C2 N3 C4 N5 0.000 0.000 0
ATA var_13 N3 C4 N7 C8 0.066 20.000 1
ATA var_14 C4 N7 C8 C9 150.016 20.000 3
ATA var_15 N7 C8 C10 H101 -59.962 20.000 3
ATA var_16 N7 C8 C9 H91 -179.986 20.000 3
ATA CONST_5 N3 C4 N5 C6 0.000 0.000 0
ATA CONST_6 C4 N5 C6 N1 0.000 0.000 0
ATA CONST_7 SG C2 N1 C6 180.000 0.000 0
ATA CONST_8 C2 N1 C6 N11 180.000 0.000 0
ATA var_17 N1 C6 N11 C12 -0.211 20.000 1
ATA var_18 C6 N11 C12 C13 -179.979 20.000 3
ATA var_19 N11 C12 C13 H131 -179.987 20.000 3
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
ATA chir_01 "CA'" "N'" "CB'" "CC'" negativ
ATA chir_02 CA N C CB positiv
ATA chir_03 C8 N7 C9 C10 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
ATA plan-1 "N'" 0.020
ATA plan-1 "CA'" 0.020
ATA plan-1 "HN'1" 0.020
ATA plan-1 "HN'2" 0.020
ATA plan-2 "CC'" 0.020
ATA plan-2 "CA'" 0.020
ATA plan-2 "O1'" 0.020
ATA plan-2 "O2'" 0.020
ATA plan-3 "C'" 0.020
ATA plan-3 "CG'" 0.020
ATA plan-3 "O'" 0.020
ATA plan-3 N 0.020
ATA plan-3 HN 0.020
ATA plan-4 N5 0.020
ATA plan-4 C6 0.020
ATA plan-4 C4 0.020
ATA plan-4 N1 0.020
ATA plan-4 C2 0.020
ATA plan-4 N3 0.020
ATA plan-4 N11 0.020
ATA plan-4 SG 0.020
ATA plan-4 N7 0.020
ATA plan-4 H11 0.020
ATA plan-4 H7 0.020
ATA plan-5 N 0.020
ATA plan-5 "C'" 0.020
ATA plan-5 CA 0.020
ATA plan-5 HN 0.020
ATA plan-6 C 0.020
ATA plan-6 CA 0.020
ATA plan-6 O 0.020
ATA plan-6 ND 0.020
ATA plan-6 "HN'" 0.020
ATA plan-7 N7 0.020
ATA plan-7 C4 0.020
ATA plan-7 C8 0.020
ATA plan-7 H7 0.020
ATA plan-8 N11 0.020
ATA plan-8 C6 0.020
ATA plan-8 C12 0.020
ATA plan-8 H11 0.020
ATA plan-9 ND 0.020
ATA plan-9 C 0.020
ATA plan-9 CAD 0.020
ATA plan-9 "HN'" 0.020
ATA plan-10 CD 0.020
ATA plan-10 CAD 0.020
ATA plan-10 OD 0.020
ATA plan-10 "OT'" 0.020
# ------------------------------------------------------
|
