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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
AJB AJB '2-amino-N-(4-methyl-1,3-thiazol-2-yl' non-polymer 37 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AJB
#
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
AJB O21 O O 0.000 0.000 0.000 0.000
AJB C14 C C 0.000 -1.190 -0.200 0.151
AJB N19 N NH1 0.000 -2.014 0.826 0.440
AJB HN19 H H 0.000 -3.003 0.660 0.564
AJB C12 C CR5 0.000 -1.506 2.112 0.567
AJB N17 N NRD5 0.000 -2.209 3.166 0.841
AJB C8 C CR5 0.000 -1.560 4.312 0.923
AJB C1 C CH3 0.000 -2.248 5.617 1.235
AJB H1B H H 0.000 -3.093 5.434 1.847
AJB H1A H H 0.000 -1.576 6.258 1.744
AJB H1 H H 0.000 -2.559 6.077 0.333
AJB S22 S S2 0.000 0.141 2.536 0.381
AJB C6 C CR15 0.000 -0.247 4.224 0.708
AJB H6 H H 0.000 0.458 5.046 0.730
AJB C11 C CR6 0.000 -1.731 -1.565 0.018
AJB C10 C CR6 0.000 -0.900 -2.614 -0.407
AJB N15 N NH2 0.000 0.437 -2.369 -0.702
AJB HN1A H H 0.000 0.750 -1.436 -0.957
AJB HN15 H H 0.000 1.122 -3.121 -0.669
AJB C5 C CR16 0.000 -3.072 -1.821 0.312
AJB H5 H H 0.000 -3.718 -1.016 0.640
AJB C9 C CR6 0.000 -3.572 -3.105 0.184
AJB C3 C CR16 0.000 -2.743 -4.141 -0.236
AJB H3 H H 0.000 -3.141 -5.143 -0.334
AJB C4 C CR16 0.000 -1.418 -3.897 -0.530
AJB H4 H H 0.000 -0.779 -4.708 -0.857
AJB S23 S S2 0.000 -5.264 -3.429 0.555
AJB C13 C CR5 0.000 -5.984 -3.150 -1.029
AJB N18 N NRD5 0.000 -5.348 -2.818 -2.128
AJB N16 N NRD5 0.000 -6.183 -2.696 -3.096
AJB N20 N NR5 0.000 -7.309 -3.240 -1.346
AJB C2 C CH3 0.000 -8.413 -3.584 -0.445
AJB H2B H H 0.000 -8.174 -3.266 0.535
AJB H2A H H 0.000 -9.294 -3.100 -0.772
AJB H2 H H 0.000 -8.556 -4.632 -0.454
AJB C7 C CR15 0.000 -7.392 -2.942 -2.677
AJB H7 H H 0.000 -8.296 -2.915 -3.273
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
AJB O21 n/a C14 START
AJB C14 O21 C11 .
AJB N19 C14 C12 .
AJB HN19 N19 . .
AJB C12 N19 S22 .
AJB N17 C12 C8 .
AJB C8 N17 C1 .
AJB C1 C8 H1 .
AJB H1B C1 . .
AJB H1A C1 . .
AJB H1 C1 . .
AJB S22 C12 C6 .
AJB C6 S22 H6 .
AJB H6 C6 . .
AJB C11 C14 C5 .
AJB C10 C11 N15 .
AJB N15 C10 HN15 .
AJB HN1A N15 . .
AJB HN15 N15 . .
AJB C5 C11 C9 .
AJB H5 C5 . .
AJB C9 C5 S23 .
AJB C3 C9 C4 .
AJB H3 C3 . .
AJB C4 C3 H4 .
AJB H4 C4 . .
AJB S23 C9 C13 .
AJB C13 S23 N20 .
AJB N18 C13 N16 .
AJB N16 N18 . .
AJB N20 C13 C7 .
AJB C2 N20 H2 .
AJB H2B C2 . .
AJB H2A C2 . .
AJB H2 C2 . .
AJB C7 N20 H7 .
AJB H7 C7 . END
AJB C4 C10 . ADD
AJB C6 C8 . ADD
AJB C7 N16 . 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
AJB C4 C10 double 1.390 0.020
AJB C4 C3 single 1.390 0.020
AJB C9 C5 single 1.390 0.020
AJB C5 C11 double 1.390 0.020
AJB C6 C8 double 1.387 0.020
AJB C6 S22 single 1.745 0.020
AJB C7 N16 double 1.350 0.020
AJB C7 N20 single 1.337 0.020
AJB C1 C8 single 1.506 0.020
AJB C8 N17 single 1.350 0.020
AJB C10 C11 single 1.487 0.020
AJB N15 C10 single 1.355 0.020
AJB N18 C13 double 1.350 0.020
AJB N20 C13 single 1.337 0.020
AJB C13 S23 single 1.745 0.020
AJB C2 N20 single 1.485 0.020
AJB C3 C9 double 1.390 0.020
AJB S23 C9 single 1.695 0.020
AJB C11 C14 single 1.500 0.020
AJB N17 C12 double 1.350 0.020
AJB C12 N19 single 1.350 0.020
AJB S22 C12 single 1.745 0.020
AJB N19 C14 single 1.330 0.020
AJB C14 O21 double 1.220 0.020
AJB N16 N18 single 1.404 0.020
AJB H4 C4 single 1.083 0.020
AJB H5 C5 single 1.083 0.020
AJB H6 C6 single 1.083 0.020
AJB H7 C7 single 1.083 0.020
AJB H1 C1 single 1.059 0.020
AJB H1A C1 single 1.059 0.020
AJB H1B C1 single 1.059 0.020
AJB H2 C2 single 1.059 0.020
AJB H2A C2 single 1.059 0.020
AJB H2B C2 single 1.059 0.020
AJB H3 C3 single 1.083 0.020
AJB HN15 N15 single 1.010 0.020
AJB HN1A N15 single 1.010 0.020
AJB HN19 N19 single 1.010 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
AJB O21 C14 N19 123.000 3.000
AJB O21 C14 C11 120.500 3.000
AJB N19 C14 C11 120.000 3.000
AJB C14 N19 HN19 120.000 3.000
AJB C14 N19 C12 120.000 3.000
AJB HN19 N19 C12 120.000 3.000
AJB N19 C12 N17 108.000 3.000
AJB N19 C12 S22 108.000 3.000
AJB N17 C12 S22 108.000 3.000
AJB C12 N17 C8 108.000 3.000
AJB N17 C8 C1 126.000 3.000
AJB N17 C8 C6 108.000 3.000
AJB C1 C8 C6 108.000 3.000
AJB C8 C1 H1B 109.470 3.000
AJB C8 C1 H1A 109.470 3.000
AJB C8 C1 H1 109.470 3.000
AJB H1B C1 H1A 109.470 3.000
AJB H1B C1 H1 109.470 3.000
AJB H1A C1 H1 109.470 3.000
AJB C12 S22 C6 90.318 3.000
AJB S22 C6 H6 108.000 3.000
AJB S22 C6 C8 108.000 3.000
AJB H6 C6 C8 126.000 3.000
AJB C14 C11 C10 120.000 3.000
AJB C14 C11 C5 120.000 3.000
AJB C10 C11 C5 120.000 3.000
AJB C11 C10 N15 120.000 3.000
AJB C11 C10 C4 120.000 3.000
AJB N15 C10 C4 120.000 3.000
AJB C10 N15 HN1A 120.000 3.000
AJB C10 N15 HN15 120.000 3.000
AJB HN1A N15 HN15 120.000 3.000
AJB C11 C5 H5 120.000 3.000
AJB C11 C5 C9 120.000 3.000
AJB H5 C5 C9 120.000 3.000
AJB C5 C9 C3 120.000 3.000
AJB C5 C9 S23 120.000 3.000
AJB C3 C9 S23 120.000 3.000
AJB C9 C3 H3 120.000 3.000
AJB C9 C3 C4 120.000 3.000
AJB H3 C3 C4 120.000 3.000
AJB C3 C4 H4 120.000 3.000
AJB C3 C4 C10 120.000 3.000
AJB H4 C4 C10 120.000 3.000
AJB C9 S23 C13 100.018 3.000
AJB S23 C13 N18 108.000 3.000
AJB S23 C13 N20 108.000 3.000
AJB N18 C13 N20 108.000 3.000
AJB C13 N18 N16 108.000 3.000
AJB N18 N16 C7 108.000 3.000
AJB C13 N20 C2 126.000 3.000
AJB C13 N20 C7 108.000 3.000
AJB C2 N20 C7 126.000 3.000
AJB N20 C2 H2B 109.470 3.000
AJB N20 C2 H2A 109.470 3.000
AJB N20 C2 H2 109.470 3.000
AJB H2B C2 H2A 109.470 3.000
AJB H2B C2 H2 109.470 3.000
AJB H2A C2 H2 109.470 3.000
AJB N20 C7 H7 126.000 3.000
AJB N20 C7 N16 108.000 3.000
AJB H7 C7 N16 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
AJB CONST_1 O21 C14 N19 C12 0.000 0.000 0
AJB var_1 C14 N19 C12 S22 0.064 20.000 1
AJB CONST_2 N19 C12 N17 C8 180.000 0.000 0
AJB CONST_3 C12 N17 C8 C1 180.000 0.000 0
AJB var_2 N17 C8 C1 H1 -90.004 20.000 1
AJB CONST_4 N19 C12 S22 C6 180.000 0.000 0
AJB CONST_5 C12 S22 C6 C8 0.000 0.000 0
AJB CONST_6 S22 C6 C8 N17 0.000 0.000 0
AJB var_3 O21 C14 C11 C5 174.021 20.000 1
AJB CONST_7 C14 C11 C10 N15 0.000 0.000 0
AJB CONST_8 C11 C10 N15 HN15 156.916 0.000 0
AJB CONST_9 C14 C11 C5 C9 180.000 0.000 0
AJB CONST_10 C11 C5 C9 S23 180.000 0.000 0
AJB CONST_11 C5 C9 C3 C4 0.000 0.000 0
AJB CONST_12 C9 C3 C4 C10 0.000 0.000 0
AJB CONST_13 C3 C4 C10 C11 0.000 0.000 0
AJB var_4 C5 C9 S23 C13 89.831 20.000 1
AJB var_5 C9 S23 C13 N20 -179.032 20.000 1
AJB CONST_14 S23 C13 N18 N16 180.000 0.000 0
AJB CONST_15 C13 N18 N16 C7 0.000 0.000 0
AJB CONST_16 S23 C13 N20 C7 180.000 0.000 0
AJB var_6 C13 N20 C2 H2 -89.984 20.000 1
AJB CONST_17 C13 N20 C7 N16 0.000 0.000 0
AJB CONST_18 N20 C7 N16 N18 0.000 0.000 0
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
AJB plan-1 C4 0.020
AJB plan-1 C10 0.020
AJB plan-1 C3 0.020
AJB plan-1 H4 0.020
AJB plan-1 C5 0.020
AJB plan-1 C9 0.020
AJB plan-1 C11 0.020
AJB plan-1 H5 0.020
AJB plan-1 N15 0.020
AJB plan-1 H3 0.020
AJB plan-1 S23 0.020
AJB plan-1 C14 0.020
AJB plan-1 HN1A 0.020
AJB plan-1 HN15 0.020
AJB plan-2 C6 0.020
AJB plan-2 C8 0.020
AJB plan-2 S22 0.020
AJB plan-2 H6 0.020
AJB plan-2 C12 0.020
AJB plan-2 N17 0.020
AJB plan-2 C1 0.020
AJB plan-2 N19 0.020
AJB plan-2 HN19 0.020
AJB plan-3 C7 0.020
AJB plan-3 N16 0.020
AJB plan-3 N20 0.020
AJB plan-3 H7 0.020
AJB plan-3 C13 0.020
AJB plan-3 N18 0.020
AJB plan-3 S23 0.020
AJB plan-3 C2 0.020
AJB plan-4 C14 0.020
AJB plan-4 C11 0.020
AJB plan-4 N19 0.020
AJB plan-4 O21 0.020
AJB plan-4 HN19 0.020
AJB plan-5 N15 0.020
AJB plan-5 C10 0.020
AJB plan-5 HN15 0.020
AJB plan-5 HN1A 0.020
AJB plan-6 N19 0.020
AJB plan-6 C12 0.020
AJB plan-6 C14 0.020
AJB plan-6 HN19 0.020
# ------------------------------------------------------
|
