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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
GAJ GAJ 'N-TETRAZOL-5-YL 9-OXO-9H-XANTHENE-2 ' non-polymer 33 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAJ
#
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
GAJ O O O 0.000 0.000 0.000 0.000
GAJ C13 C CR6 0.000 -0.508 0.823 -0.740
GAJ C12 C CR66 0.000 0.228 1.478 -1.846
GAJ C11 C CR16 0.000 1.439 0.962 -2.300
GAJ H11 H H 0.000 1.864 0.080 -1.837
GAJ C10 C CR16 0.000 2.095 1.581 -3.343
GAJ H10 H H 0.000 3.037 1.187 -3.703
GAJ C9 C CR16 0.000 1.542 2.710 -3.930
GAJ H9 H H 0.000 2.057 3.190 -4.752
GAJ C8 C CR16 0.000 0.349 3.229 -3.482
GAJ H8 H H 0.000 -0.065 4.111 -3.956
GAJ C6 C CR66 0.000 -0.333 2.628 -2.419
GAJ O7 O O2 0.000 -1.462 3.196 -1.987
GAJ C5 C CR66 0.000 -1.919 1.257 -0.619
GAJ C C CR16 0.000 -2.831 0.520 0.130
GAJ HA H H 0.000 -2.512 -0.376 0.647
GAJ C4 C CR66 0.000 -2.303 2.433 -1.281
GAJ C3 C CR16 0.000 -3.643 2.826 -1.192
GAJ HB H H 0.000 -3.976 3.719 -1.706
GAJ C2 C CR16 0.000 -4.540 2.087 -0.455
GAJ H2 H H 0.000 -5.573 2.407 -0.395
GAJ C1 C CR6 0.000 -4.142 0.937 0.211
GAJ S S ST 0.000 -5.307 0.015 1.158
GAJ O2 O OS 0.000 -6.349 0.926 1.481
GAJ O1 O OS 0.000 -4.540 -0.726 2.098
GAJ N4 N N 0.000 -5.988 -1.107 0.148
GAJ C14 C CR5 0.000 -6.898 -1.932 0.604
GAJ N3 N NR15 0.000 -7.387 -2.000 1.883
GAJ H3 H H 0.000 -7.103 -1.401 2.685
GAJ N2 N NRD5 0.000 -8.341 -3.025 1.909
GAJ N1 N NRD5 0.000 -8.431 -3.541 0.791
GAJ N N NR15 0.000 -7.553 -2.912 -0.098
GAJ H H H 0.000 -7.421 -3.144 -1.103
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
GAJ O n/a C13 START
GAJ C13 O C5 .
GAJ C12 C13 C6 .
GAJ C11 C12 C10 .
GAJ H11 C11 . .
GAJ C10 C11 C9 .
GAJ H10 C10 . .
GAJ C9 C10 C8 .
GAJ H9 C9 . .
GAJ C8 C9 H8 .
GAJ H8 C8 . .
GAJ C6 C12 O7 .
GAJ O7 C6 . .
GAJ C5 C13 C4 .
GAJ C C5 HA .
GAJ HA C . .
GAJ C4 C5 C3 .
GAJ C3 C4 C2 .
GAJ HB C3 . .
GAJ C2 C3 C1 .
GAJ H2 C2 . .
GAJ C1 C2 S .
GAJ S C1 N4 .
GAJ O2 S . .
GAJ O1 S . .
GAJ N4 S C14 .
GAJ C14 N4 N3 .
GAJ N3 C14 N2 .
GAJ H3 N3 . .
GAJ N2 N3 N1 .
GAJ N1 N2 N .
GAJ N N1 H .
GAJ H N . END
GAJ C14 N . ADD
GAJ C1 C . ADD
GAJ C4 O7 . ADD
GAJ C6 C8 . 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
GAJ O2 S double 1.436 0.020
GAJ O1 S double 1.436 0.020
GAJ N4 S single 1.520 0.020
GAJ S C1 single 1.595 0.020
GAJ C14 N4 double 1.365 0.020
GAJ C14 N single 1.340 0.020
GAJ N3 C14 single 1.340 0.020
GAJ N N1 single 1.402 0.020
GAJ H N single 1.040 0.020
GAJ N1 N2 double 1.404 0.020
GAJ N2 N3 single 1.402 0.020
GAJ H3 N3 single 1.040 0.020
GAJ C1 C double 1.390 0.020
GAJ C1 C2 single 1.390 0.020
GAJ C C5 single 1.390 0.020
GAJ HA C single 1.083 0.020
GAJ C2 C3 double 1.390 0.020
GAJ H2 C2 single 1.083 0.020
GAJ C3 C4 single 1.390 0.020
GAJ HB C3 single 1.083 0.020
GAJ C4 O7 single 1.370 0.020
GAJ C4 C5 double 1.490 0.020
GAJ O7 C6 single 1.370 0.020
GAJ C6 C8 double 1.390 0.020
GAJ C6 C12 single 1.490 0.020
GAJ C8 C9 single 1.390 0.020
GAJ H8 C8 single 1.083 0.020
GAJ C9 C10 double 1.390 0.020
GAJ H9 C9 single 1.083 0.020
GAJ C10 C11 single 1.390 0.020
GAJ H10 C10 single 1.083 0.020
GAJ C11 C12 double 1.390 0.020
GAJ H11 C11 single 1.083 0.020
GAJ C12 C13 single 1.490 0.020
GAJ C5 C13 single 1.490 0.020
GAJ C13 O double 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
GAJ O C13 C12 120.000 3.000
GAJ O C13 C5 120.000 3.000
GAJ C12 C13 C5 120.000 3.000
GAJ C13 C12 C11 120.000 3.000
GAJ C13 C12 C6 120.000 3.000
GAJ C11 C12 C6 120.000 3.000
GAJ C12 C11 H11 120.000 3.000
GAJ C12 C11 C10 120.000 3.000
GAJ H11 C11 C10 120.000 3.000
GAJ C11 C10 H10 120.000 3.000
GAJ C11 C10 C9 120.000 3.000
GAJ H10 C10 C9 120.000 3.000
GAJ C10 C9 H9 120.000 3.000
GAJ C10 C9 C8 120.000 3.000
GAJ H9 C9 C8 120.000 3.000
GAJ C9 C8 H8 120.000 3.000
GAJ C9 C8 C6 120.000 3.000
GAJ H8 C8 C6 120.000 3.000
GAJ C12 C6 O7 120.000 3.000
GAJ C12 C6 C8 120.000 3.000
GAJ O7 C6 C8 120.000 3.000
GAJ C6 O7 C4 120.000 3.000
GAJ C13 C5 C 120.000 3.000
GAJ C13 C5 C4 120.000 3.000
GAJ C C5 C4 120.000 3.000
GAJ C5 C HA 120.000 3.000
GAJ C5 C C1 120.000 3.000
GAJ HA C C1 120.000 3.000
GAJ C5 C4 C3 120.000 3.000
GAJ C5 C4 O7 120.000 3.000
GAJ C3 C4 O7 120.000 3.000
GAJ C4 C3 HB 120.000 3.000
GAJ C4 C3 C2 120.000 3.000
GAJ HB C3 C2 120.000 3.000
GAJ C3 C2 H2 120.000 3.000
GAJ C3 C2 C1 120.000 3.000
GAJ H2 C2 C1 120.000 3.000
GAJ C2 C1 S 120.000 3.000
GAJ C2 C1 C 120.000 3.000
GAJ S C1 C 120.000 3.000
GAJ C1 S O2 109.500 3.000
GAJ C1 S O1 109.500 3.000
GAJ C1 S N4 109.500 3.000
GAJ O2 S O1 109.500 3.000
GAJ O2 S N4 109.500 3.000
GAJ O1 S N4 109.500 3.000
GAJ S N4 C14 120.000 3.000
GAJ N4 C14 N3 108.000 3.000
GAJ N4 C14 N 108.000 3.000
GAJ N3 C14 N 108.000 3.000
GAJ C14 N3 H3 126.000 3.000
GAJ C14 N3 N2 108.000 3.000
GAJ H3 N3 N2 108.000 3.000
GAJ N3 N2 N1 108.000 3.000
GAJ N2 N1 N 108.000 3.000
GAJ N1 N H 108.000 3.000
GAJ N1 N C14 108.000 3.000
GAJ H N C14 126.000 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
GAJ CONST_1 O C13 C12 C6 -150.000 0.000 0
GAJ CONST_2 C13 C12 C11 C10 180.000 0.000 0
GAJ CONST_3 C12 C11 C10 C9 0.000 0.000 0
GAJ CONST_4 C11 C10 C9 C8 0.000 0.000 0
GAJ CONST_5 C10 C9 C8 C6 0.000 0.000 0
GAJ CONST_6 C13 C12 C6 O7 0.000 0.000 0
GAJ CONST_7 C12 C6 C8 C9 0.000 0.000 0
GAJ CONST_8 C12 C6 O7 C4 -30.000 0.000 0
GAJ CONST_9 O C13 C5 C4 150.000 0.000 0
GAJ CONST_10 C13 C5 C C1 180.000 0.000 0
GAJ CONST_11 C13 C5 C4 C3 180.000 0.000 0
GAJ CONST_12 C5 C4 O7 C6 30.000 0.000 0
GAJ CONST_13 C5 C4 C3 C2 0.000 0.000 0
GAJ CONST_14 C4 C3 C2 C1 0.000 0.000 0
GAJ CONST_15 C3 C2 C1 S 180.000 0.000 0
GAJ CONST_16 C2 C1 C C5 0.000 0.000 0
GAJ var_1 C2 C1 S N4 90.044 20.000 1
GAJ var_2 C1 S N4 C14 -179.966 20.000 1
GAJ CONST_17 S N4 C14 N3 -0.370 0.000 0
GAJ CONST_18 N4 C14 N N1 180.000 0.000 0
GAJ CONST_19 N4 C14 N3 N2 180.000 0.000 0
GAJ CONST_20 C14 N3 N2 N1 0.000 0.000 0
GAJ CONST_21 N3 N2 N1 N 0.000 0.000 0
GAJ CONST_22 N2 N1 N C14 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
GAJ chir_01 S O2 O1 N4 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
GAJ plan-1 N4 0.020
GAJ plan-1 S 0.020
GAJ plan-1 C14 0.020
GAJ plan-1 N 0.020
GAJ plan-1 N3 0.020
GAJ plan-1 N1 0.020
GAJ plan-1 N2 0.020
GAJ plan-1 H 0.020
GAJ plan-1 H3 0.020
GAJ plan-2 C1 0.020
GAJ plan-2 S 0.020
GAJ plan-2 C 0.020
GAJ plan-2 C2 0.020
GAJ plan-2 C3 0.020
GAJ plan-2 C5 0.020
GAJ plan-2 HA 0.020
GAJ plan-2 H2 0.020
GAJ plan-2 C4 0.020
GAJ plan-2 HB 0.020
GAJ plan-2 O7 0.020
GAJ plan-2 C13 0.020
GAJ plan-2 C12 0.020
GAJ plan-2 O 0.020
GAJ plan-2 C6 0.020
GAJ plan-2 C8 0.020
GAJ plan-2 C9 0.020
GAJ plan-2 C10 0.020
GAJ plan-2 C11 0.020
GAJ plan-2 H8 0.020
GAJ plan-2 H9 0.020
GAJ plan-2 H10 0.020
GAJ plan-2 H11 0.020
# ------------------------------------------------------
|
