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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
JS7 JS7 '4-{2-[(6-methoxy-5-nitropyrimidin-4-' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_JS7
#
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
JS7 O20 O O 0.000 0.000 0.000 0.000
JS7 N18 N N 1.000 -0.514 -0.439 1.013
JS7 O19 O O -1.000 -0.358 0.138 2.074
JS7 C5 C CR6 0.000 -1.329 -1.672 0.954
JS7 C6 C CR6 0.000 -0.748 -2.920 1.137
JS7 O21 O O2 0.000 0.582 -3.031 1.374
JS7 C22 C CH3 0.000 1.102 -4.349 1.551
JS7 H22B H H 0.000 0.626 -4.809 2.379
JS7 H22A H H 0.000 0.921 -4.921 0.678
JS7 H22 H H 0.000 2.145 -4.297 1.729
JS7 N1 N NRD6 0.000 -1.515 -4.006 1.076
JS7 C4 C CR6 0.000 -2.701 -1.612 0.713
JS7 N3 N NRD6 0.000 -3.399 -2.745 0.667
JS7 C2 C CR16 0.000 -2.808 -3.909 0.846
JS7 H2 H H 0.000 -3.403 -4.813 0.804
JS7 N7 N NH1 0.000 -3.328 -0.391 0.523
JS7 HN7 H H 0.000 -2.792 0.464 0.559
JS7 C23 C CH2 0.000 -4.770 -0.340 0.270
JS7 H23 H H 0.000 -5.302 -0.784 1.113
JS7 H23A H H 0.000 -4.998 -0.900 -0.639
JS7 C24 C CH2 0.000 -5.207 1.116 0.098
JS7 H24 H H 0.000 -4.672 1.558 -0.745
JS7 H24A H H 0.000 -4.976 1.674 1.007
JS7 C8 C CR6 0.000 -6.690 1.169 -0.163
JS7 C13 C CR16 0.000 -7.167 1.120 -1.460
JS7 H13 H H 0.000 -6.474 1.039 -2.288
JS7 C12 C CR16 0.000 -8.526 1.175 -1.699
JS7 H12 H H 0.000 -8.899 1.138 -2.715
JS7 C11 C CR6 0.000 -9.410 1.276 -0.641
JS7 S14 S ST 0.000 -11.145 1.343 -0.947
JS7 O16 O OS 0.000 -11.779 0.893 0.243
JS7 N17 N NH2 0.000 -11.551 2.939 -1.117
JS7 HN1A H H 0.000 -11.032 3.666 -0.627
JS7 HN17 H H 0.000 -12.327 3.220 -1.715
JS7 O15 O OS 0.000 -11.353 0.737 -2.215
JS7 C10 C CR16 0.000 -8.935 1.324 0.655
JS7 H10 H H 0.000 -9.628 1.403 1.484
JS7 C9 C CR16 0.000 -7.575 1.270 0.895
JS7 H9 H H 0.000 -7.202 1.307 1.911
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
JS7 O20 n/a N18 START
JS7 N18 O20 C5 .
JS7 O19 N18 . .
JS7 C5 N18 C4 .
JS7 C6 C5 N1 .
JS7 O21 C6 C22 .
JS7 C22 O21 H22 .
JS7 H22B C22 . .
JS7 H22A C22 . .
JS7 H22 C22 . .
JS7 N1 C6 . .
JS7 C4 C5 N7 .
JS7 N3 C4 C2 .
JS7 C2 N3 H2 .
JS7 H2 C2 . .
JS7 N7 C4 C23 .
JS7 HN7 N7 . .
JS7 C23 N7 C24 .
JS7 H23 C23 . .
JS7 H23A C23 . .
JS7 C24 C23 C8 .
JS7 H24 C24 . .
JS7 H24A C24 . .
JS7 C8 C24 C13 .
JS7 C13 C8 C12 .
JS7 H13 C13 . .
JS7 C12 C13 C11 .
JS7 H12 C12 . .
JS7 C11 C12 C10 .
JS7 S14 C11 O15 .
JS7 O16 S14 . .
JS7 N17 S14 HN17 .
JS7 HN1A N17 . .
JS7 HN17 N17 . .
JS7 O15 S14 . .
JS7 C10 C11 C9 .
JS7 H10 C10 . .
JS7 C9 C10 H9 .
JS7 H9 C9 . END
JS7 N1 C2 . ADD
JS7 C8 C9 . 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
JS7 N1 C2 double 1.337 0.020
JS7 N1 C6 single 1.350 0.020
JS7 C2 N3 single 1.337 0.020
JS7 N3 C4 double 1.350 0.020
JS7 C4 C5 single 1.487 0.020
JS7 N7 C4 single 1.350 0.020
JS7 C6 C5 double 1.487 0.020
JS7 C5 N18 single 1.400 0.020
JS7 O21 C6 single 1.370 0.020
JS7 C23 N7 single 1.450 0.020
JS7 C8 C9 double 1.390 0.020
JS7 C13 C8 single 1.390 0.020
JS7 C8 C24 single 1.511 0.020
JS7 C9 C10 single 1.390 0.020
JS7 C10 C11 double 1.390 0.020
JS7 C11 C12 single 1.390 0.020
JS7 S14 C11 single 1.595 0.020
JS7 C12 C13 double 1.390 0.020
JS7 O15 S14 double 1.436 0.020
JS7 O16 S14 double 1.436 0.020
JS7 N17 S14 single 1.600 0.020
JS7 O19 N18 single 1.400 0.020
JS7 N18 O20 double 1.220 0.020
JS7 C22 O21 single 1.426 0.020
JS7 C24 C23 single 1.524 0.020
JS7 H2 C2 single 1.083 0.020
JS7 HN7 N7 single 1.010 0.020
JS7 H9 C9 single 1.083 0.020
JS7 H10 C10 single 1.083 0.020
JS7 H12 C12 single 1.083 0.020
JS7 H13 C13 single 1.083 0.020
JS7 HN17 N17 single 1.010 0.020
JS7 HN1A N17 single 1.010 0.020
JS7 H22 C22 single 1.059 0.020
JS7 H22A C22 single 1.059 0.020
JS7 H22B C22 single 1.059 0.020
JS7 H23 C23 single 1.092 0.020
JS7 H23A C23 single 1.092 0.020
JS7 H24 C24 single 1.092 0.020
JS7 H24A C24 single 1.092 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
JS7 O20 N18 O19 120.000 3.000
JS7 O20 N18 C5 120.000 3.000
JS7 O19 N18 C5 120.000 3.000
JS7 N18 C5 C6 120.000 3.000
JS7 N18 C5 C4 120.000 3.000
JS7 C6 C5 C4 120.000 3.000
JS7 C5 C6 O21 120.000 3.000
JS7 C5 C6 N1 120.000 3.000
JS7 O21 C6 N1 120.000 3.000
JS7 C6 O21 C22 120.000 3.000
JS7 O21 C22 H22B 109.470 3.000
JS7 O21 C22 H22A 109.470 3.000
JS7 O21 C22 H22 109.470 3.000
JS7 H22B C22 H22A 109.470 3.000
JS7 H22B C22 H22 109.470 3.000
JS7 H22A C22 H22 109.470 3.000
JS7 C6 N1 C2 120.000 3.000
JS7 C5 C4 N3 120.000 3.000
JS7 C5 C4 N7 120.000 3.000
JS7 N3 C4 N7 120.000 3.000
JS7 C4 N3 C2 120.000 3.000
JS7 N3 C2 H2 120.000 3.000
JS7 N3 C2 N1 120.000 3.000
JS7 H2 C2 N1 120.000 3.000
JS7 C4 N7 HN7 120.000 3.000
JS7 C4 N7 C23 120.000 3.000
JS7 HN7 N7 C23 118.500 3.000
JS7 N7 C23 H23 109.470 3.000
JS7 N7 C23 H23A 109.470 3.000
JS7 N7 C23 C24 112.000 3.000
JS7 H23 C23 H23A 107.900 3.000
JS7 H23 C23 C24 109.470 3.000
JS7 H23A C23 C24 109.470 3.000
JS7 C23 C24 H24 109.470 3.000
JS7 C23 C24 H24A 109.470 3.000
JS7 C23 C24 C8 109.470 3.000
JS7 H24 C24 H24A 107.900 3.000
JS7 H24 C24 C8 109.470 3.000
JS7 H24A C24 C8 109.470 3.000
JS7 C24 C8 C13 120.000 3.000
JS7 C24 C8 C9 120.000 3.000
JS7 C13 C8 C9 120.000 3.000
JS7 C8 C13 H13 120.000 3.000
JS7 C8 C13 C12 120.000 3.000
JS7 H13 C13 C12 120.000 3.000
JS7 C13 C12 H12 120.000 3.000
JS7 C13 C12 C11 120.000 3.000
JS7 H12 C12 C11 120.000 3.000
JS7 C12 C11 S14 120.000 3.000
JS7 C12 C11 C10 120.000 3.000
JS7 S14 C11 C10 120.000 3.000
JS7 C11 S14 N17 109.500 3.000
JS7 C11 S14 O16 109.500 3.000
JS7 C11 S14 O15 109.500 3.000
JS7 N17 S14 O16 109.500 3.000
JS7 N17 S14 O15 109.500 3.000
JS7 O16 S14 O15 109.500 3.000
JS7 S14 N17 HN1A 120.000 3.000
JS7 S14 N17 HN17 120.000 3.000
JS7 HN1A N17 HN17 120.000 3.000
JS7 C11 C10 H10 120.000 3.000
JS7 C11 C10 C9 120.000 3.000
JS7 H10 C10 C9 120.000 3.000
JS7 C10 C9 H9 120.000 3.000
JS7 C10 C9 C8 120.000 3.000
JS7 H9 C9 C8 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
JS7 var_1 O20 N18 C5 C4 -89.983 20.000 1
JS7 CONST_1 N18 C5 C6 N1 180.000 0.000 0
JS7 var_2 C5 C6 O21 C22 -179.997 20.000 1
JS7 var_3 C6 O21 C22 H22 -179.953 20.000 1
JS7 CONST_2 C5 C6 N1 C2 0.000 0.000 0
JS7 CONST_3 C6 N1 C2 N3 0.000 0.000 0
JS7 CONST_4 N18 C5 C4 N7 0.000 0.000 0
JS7 CONST_5 C5 C4 N3 C2 0.000 0.000 0
JS7 CONST_6 C4 N3 C2 N1 0.000 0.000 0
JS7 var_4 C5 C4 N7 C23 179.952 20.000 1
JS7 var_5 C4 N7 C23 C24 179.952 20.000 3
JS7 var_6 N7 C23 C24 C8 180.000 20.000 3
JS7 var_7 C23 C24 C8 C13 -90.237 20.000 2
JS7 CONST_7 C24 C8 C9 C10 180.000 0.000 0
JS7 CONST_8 C24 C8 C13 C12 180.000 0.000 0
JS7 CONST_9 C8 C13 C12 C11 0.000 0.000 0
JS7 CONST_10 C13 C12 C11 C10 0.000 0.000 0
JS7 var_8 C12 C11 S14 O15 23.522 20.000 1
JS7 var_9 C11 S14 N17 HN17 149.941 20.000 1
JS7 CONST_11 C12 C11 C10 C9 0.000 0.000 0
JS7 CONST_12 C11 C10 C9 C8 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
JS7 chir_01 S14 C11 O15 O16 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
JS7 plan-1 N1 0.020
JS7 plan-1 C2 0.020
JS7 plan-1 C6 0.020
JS7 plan-1 N3 0.020
JS7 plan-1 C4 0.020
JS7 plan-1 C5 0.020
JS7 plan-1 H2 0.020
JS7 plan-1 N7 0.020
JS7 plan-1 N18 0.020
JS7 plan-1 O21 0.020
JS7 plan-1 HN7 0.020
JS7 plan-2 N7 0.020
JS7 plan-2 C4 0.020
JS7 plan-2 C23 0.020
JS7 plan-2 HN7 0.020
JS7 plan-3 C8 0.020
JS7 plan-3 C9 0.020
JS7 plan-3 C13 0.020
JS7 plan-3 C24 0.020
JS7 plan-3 C10 0.020
JS7 plan-3 C11 0.020
JS7 plan-3 C12 0.020
JS7 plan-3 H9 0.020
JS7 plan-3 H10 0.020
JS7 plan-3 S14 0.020
JS7 plan-3 H12 0.020
JS7 plan-3 H13 0.020
JS7 plan-4 N17 0.020
JS7 plan-4 S14 0.020
JS7 plan-4 HN17 0.020
JS7 plan-4 HN1A 0.020
JS7 plan-5 N18 0.020
JS7 plan-5 C5 0.020
JS7 plan-5 O19 0.020
JS7 plan-5 O20 0.020
# ------------------------------------------------------
|
