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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
DT2 DT2 '4-{[5-(CYCLOHEXYLAMINO)[1,2,4]TRIAZO' non-polymer 48 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DT2
#
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
DT2 O3 O OS 0.000 0.000 0.000 0.000
DT2 S1 S ST 0.000 -0.968 0.500 -0.912
DT2 O2 O OS 0.000 -1.208 -0.009 -2.217
DT2 N6 N NH2 0.000 -0.609 2.105 -1.114
DT2 H6N2 H H 0.000 0.248 2.394 -1.583
DT2 H6N1 H H 0.000 -1.240 2.829 -0.772
DT2 C16 C CR6 0.000 -2.512 0.407 -0.070
DT2 C17 C CR16 0.000 -2.543 0.368 1.312
DT2 H17 H H 0.000 -1.618 0.391 1.875
DT2 C18 C CR16 0.000 -3.753 0.301 1.975
DT2 H18 H H 0.000 -3.777 0.278 3.058
DT2 C13 C CR6 0.000 -4.939 0.261 1.252
DT2 C14 C CR16 0.000 -4.904 0.293 -0.136
DT2 H14 H H 0.000 -5.826 0.261 -0.702
DT2 C15 C CR16 0.000 -3.691 0.367 -0.793
DT2 H15 H H 0.000 -3.663 0.393 -1.875
DT2 N5 N NH1 0.000 -6.165 0.186 1.920
DT2 H5 H H 0.000 -6.187 0.055 2.921
DT2 C9 C CR6 0.000 -7.343 0.292 1.213
DT2 C8 C CR16 0.000 -8.271 -0.711 1.255
DT2 H8 H H 0.000 -8.091 -1.601 1.846
DT2 C7 C CR6 0.000 -9.459 -0.573 0.524
DT2 N1 N NRD6 0.000 -9.675 0.516 -0.197
DT2 C10 C CR56 0.000 -8.772 1.501 -0.244
DT2 N4 N NRD5 0.000 -8.751 2.669 -0.878
DT2 C11 C CR15 0.000 -7.619 3.306 -0.606
DT2 H11 H H 0.000 -7.342 4.280 -0.992
DT2 N3 N NRD5 0.000 -6.886 2.578 0.200
DT2 N2 N NR56 0.000 -7.605 1.404 0.460
DT2 N7 N NH1 0.000 -10.409 -1.578 0.555
DT2 H7 H H 0.000 -10.246 -2.410 1.105
DT2 C1 C CH1 0.000 -11.652 -1.437 -0.208
DT2 H1 H H 0.000 -11.447 -0.901 -1.145
DT2 C6 C CH2 0.000 -12.671 -0.649 0.618
DT2 H6C1 H H 0.000 -12.268 0.340 0.847
DT2 H6C2 H H 0.000 -12.874 -1.182 1.550
DT2 C5 C CH2 0.000 -13.969 -0.501 -0.180
DT2 H5C1 H H 0.000 -13.764 0.033 -1.111
DT2 H5C2 H H 0.000 -14.696 0.063 0.409
DT2 C4 C CH2 0.000 -14.532 -1.887 -0.498
DT2 H4C1 H H 0.000 -15.459 -1.781 -1.066
DT2 H4C2 H H 0.000 -14.737 -2.418 0.434
DT2 C3 C CH2 0.000 -13.514 -2.675 -1.323
DT2 H3C1 H H 0.000 -13.311 -2.143 -2.255
DT2 H3C2 H H 0.000 -13.917 -3.664 -1.550
DT2 C2 C CH2 0.000 -12.216 -2.823 -0.526
DT2 H2C2 H H 0.000 -11.490 -3.386 -1.115
DT2 H2C1 H H 0.000 -12.421 -3.356 0.405
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
DT2 O3 n/a S1 START
DT2 S1 O3 C16 .
DT2 O2 S1 . .
DT2 N6 S1 H6N1 .
DT2 H6N2 N6 . .
DT2 H6N1 N6 . .
DT2 C16 S1 C17 .
DT2 C17 C16 C18 .
DT2 H17 C17 . .
DT2 C18 C17 C13 .
DT2 H18 C18 . .
DT2 C13 C18 N5 .
DT2 C14 C13 C15 .
DT2 H14 C14 . .
DT2 C15 C14 H15 .
DT2 H15 C15 . .
DT2 N5 C13 C9 .
DT2 H5 N5 . .
DT2 C9 N5 C8 .
DT2 C8 C9 C7 .
DT2 H8 C8 . .
DT2 C7 C8 N7 .
DT2 N1 C7 C10 .
DT2 C10 N1 N2 .
DT2 N4 C10 C11 .
DT2 C11 N4 N3 .
DT2 H11 C11 . .
DT2 N3 C11 . .
DT2 N2 C10 . .
DT2 N7 C7 C1 .
DT2 H7 N7 . .
DT2 C1 N7 C6 .
DT2 H1 C1 . .
DT2 C6 C1 C5 .
DT2 H6C1 C6 . .
DT2 H6C2 C6 . .
DT2 C5 C6 C4 .
DT2 H5C1 C5 . .
DT2 H5C2 C5 . .
DT2 C4 C5 C3 .
DT2 H4C1 C4 . .
DT2 H4C2 C4 . .
DT2 C3 C4 C2 .
DT2 H3C1 C3 . .
DT2 H3C2 C3 . .
DT2 C2 C3 H2C1 .
DT2 H2C2 C2 . .
DT2 H2C1 C2 . END
DT2 C16 C15 . ADD
DT2 C9 N2 . ADD
DT2 N2 N3 . ADD
DT2 C1 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
DT2 O2 S1 double 1.436 0.020
DT2 S1 O3 double 1.436 0.020
DT2 N6 S1 single 1.600 0.020
DT2 C16 S1 single 1.595 0.020
DT2 H6N1 N6 single 1.010 0.020
DT2 H6N2 N6 single 1.010 0.020
DT2 C16 C15 double 1.390 0.020
DT2 C17 C16 single 1.390 0.020
DT2 C15 C14 single 1.390 0.020
DT2 H15 C15 single 1.083 0.020
DT2 C14 C13 double 1.390 0.020
DT2 H14 C14 single 1.083 0.020
DT2 C13 C18 single 1.390 0.020
DT2 N5 C13 single 1.350 0.020
DT2 C18 C17 double 1.390 0.020
DT2 H18 C18 single 1.083 0.020
DT2 H17 C17 single 1.083 0.020
DT2 C9 N5 single 1.350 0.020
DT2 H5 N5 single 1.010 0.020
DT2 C9 N2 single 1.337 0.020
DT2 C8 C9 double 1.390 0.020
DT2 N2 N3 single 1.402 0.020
DT2 N2 C10 single 1.337 0.020
DT2 N3 C11 double 1.350 0.020
DT2 C11 N4 single 1.350 0.020
DT2 H11 C11 single 1.083 0.020
DT2 N4 C10 double 1.350 0.020
DT2 C10 N1 single 1.355 0.020
DT2 N1 C7 double 1.350 0.020
DT2 C7 C8 single 1.390 0.020
DT2 N7 C7 single 1.350 0.020
DT2 H8 C8 single 1.083 0.020
DT2 C1 N7 single 1.450 0.020
DT2 H7 N7 single 1.010 0.020
DT2 C1 C2 single 1.524 0.020
DT2 C6 C1 single 1.524 0.020
DT2 H1 C1 single 1.099 0.020
DT2 C2 C3 single 1.524 0.020
DT2 H2C1 C2 single 1.092 0.020
DT2 H2C2 C2 single 1.092 0.020
DT2 C3 C4 single 1.524 0.020
DT2 H3C1 C3 single 1.092 0.020
DT2 H3C2 C3 single 1.092 0.020
DT2 C4 C5 single 1.524 0.020
DT2 H4C1 C4 single 1.092 0.020
DT2 H4C2 C4 single 1.092 0.020
DT2 C5 C6 single 1.524 0.020
DT2 H5C1 C5 single 1.092 0.020
DT2 H5C2 C5 single 1.092 0.020
DT2 H6C1 C6 single 1.092 0.020
DT2 H6C2 C6 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
DT2 O3 S1 O2 109.500 3.000
DT2 O3 S1 N6 109.500 3.000
DT2 O3 S1 C16 109.500 3.000
DT2 O2 S1 N6 109.500 3.000
DT2 O2 S1 C16 109.500 3.000
DT2 N6 S1 C16 109.500 3.000
DT2 S1 N6 H6N2 120.000 3.000
DT2 S1 N6 H6N1 120.000 3.000
DT2 H6N2 N6 H6N1 120.000 3.000
DT2 S1 C16 C17 120.000 3.000
DT2 S1 C16 C15 120.000 3.000
DT2 C17 C16 C15 120.000 3.000
DT2 C16 C17 H17 120.000 3.000
DT2 C16 C17 C18 120.000 3.000
DT2 H17 C17 C18 120.000 3.000
DT2 C17 C18 H18 120.000 3.000
DT2 C17 C18 C13 120.000 3.000
DT2 H18 C18 C13 120.000 3.000
DT2 C18 C13 C14 120.000 3.000
DT2 C18 C13 N5 120.000 3.000
DT2 C14 C13 N5 120.000 3.000
DT2 C13 C14 H14 120.000 3.000
DT2 C13 C14 C15 120.000 3.000
DT2 H14 C14 C15 120.000 3.000
DT2 C14 C15 H15 120.000 3.000
DT2 C14 C15 C16 120.000 3.000
DT2 H15 C15 C16 120.000 3.000
DT2 C13 N5 H5 120.000 3.000
DT2 C13 N5 C9 120.000 3.000
DT2 H5 N5 C9 120.000 3.000
DT2 N5 C9 C8 120.000 3.000
DT2 N5 C9 N2 120.000 3.000
DT2 C8 C9 N2 120.000 3.000
DT2 C9 C8 H8 120.000 3.000
DT2 C9 C8 C7 120.000 3.000
DT2 H8 C8 C7 120.000 3.000
DT2 C8 C7 N1 120.000 3.000
DT2 C8 C7 N7 120.000 3.000
DT2 N1 C7 N7 120.000 3.000
DT2 C7 N1 C10 120.000 3.000
DT2 N1 C10 N4 120.000 3.000
DT2 N1 C10 N2 120.000 3.000
DT2 N4 C10 N2 108.000 3.000
DT2 C10 N4 C11 108.000 3.000
DT2 N4 C11 H11 126.000 3.000
DT2 N4 C11 N3 108.000 3.000
DT2 H11 C11 N3 126.000 3.000
DT2 C11 N3 N2 108.000 3.000
DT2 C10 N2 C9 120.000 3.000
DT2 C10 N2 N3 120.000 3.000
DT2 C9 N2 N3 120.000 3.000
DT2 C7 N7 H7 120.000 3.000
DT2 C7 N7 C1 120.000 3.000
DT2 H7 N7 C1 118.500 3.000
DT2 N7 C1 H1 108.550 3.000
DT2 N7 C1 C6 110.000 3.000
DT2 N7 C1 C2 110.000 3.000
DT2 H1 C1 C6 108.340 3.000
DT2 H1 C1 C2 108.340 3.000
DT2 C6 C1 C2 109.470 3.000
DT2 C1 C6 H6C1 109.470 3.000
DT2 C1 C6 H6C2 109.470 3.000
DT2 C1 C6 C5 111.000 3.000
DT2 H6C1 C6 H6C2 107.900 3.000
DT2 H6C1 C6 C5 109.470 3.000
DT2 H6C2 C6 C5 109.470 3.000
DT2 C6 C5 H5C1 109.470 3.000
DT2 C6 C5 H5C2 109.470 3.000
DT2 C6 C5 C4 111.000 3.000
DT2 H5C1 C5 H5C2 107.900 3.000
DT2 H5C1 C5 C4 109.470 3.000
DT2 H5C2 C5 C4 109.470 3.000
DT2 C5 C4 H4C1 109.470 3.000
DT2 C5 C4 H4C2 109.470 3.000
DT2 C5 C4 C3 111.000 3.000
DT2 H4C1 C4 H4C2 107.900 3.000
DT2 H4C1 C4 C3 109.470 3.000
DT2 H4C2 C4 C3 109.470 3.000
DT2 C4 C3 H3C1 109.470 3.000
DT2 C4 C3 H3C2 109.470 3.000
DT2 C4 C3 C2 111.000 3.000
DT2 H3C1 C3 H3C2 107.900 3.000
DT2 H3C1 C3 C2 109.470 3.000
DT2 H3C2 C3 C2 109.470 3.000
DT2 C3 C2 H2C2 109.470 3.000
DT2 C3 C2 H2C1 109.470 3.000
DT2 C3 C2 C1 111.000 3.000
DT2 H2C2 C2 H2C1 107.900 3.000
DT2 H2C2 C2 C1 109.470 3.000
DT2 H2C1 C2 C1 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
DT2 var_1 O3 S1 N6 H6N1 -112.587 20.000 1
DT2 var_2 O3 S1 C16 C17 22.305 20.000 1
DT2 CONST_1 S1 C16 C15 C14 180.000 0.000 0
DT2 CONST_2 S1 C16 C17 C18 180.000 0.000 0
DT2 CONST_3 C16 C17 C18 C13 0.000 0.000 0
DT2 CONST_4 C17 C18 C13 N5 180.000 0.000 0
DT2 CONST_5 C18 C13 C14 C15 0.000 0.000 0
DT2 CONST_6 C13 C14 C15 C16 0.000 0.000 0
DT2 var_3 C18 C13 N5 C9 173.020 20.000 1
DT2 var_4 C13 N5 C9 C8 121.981 20.000 1
DT2 CONST_7 N5 C9 N2 C10 180.000 0.000 0
DT2 CONST_8 N5 C9 C8 C7 180.000 0.000 0
DT2 CONST_9 C9 C8 C7 N7 180.000 0.000 0
DT2 CONST_10 C8 C7 N1 C10 0.000 0.000 0
DT2 CONST_11 C7 N1 C10 N2 0.000 0.000 0
DT2 CONST_12 N1 C10 N4 C11 180.000 0.000 0
DT2 CONST_13 C10 N4 C11 N3 0.000 0.000 0
DT2 CONST_14 N4 C11 N3 N2 0.000 0.000 0
DT2 CONST_15 N1 C10 N2 C9 0.000 0.000 0
DT2 CONST_16 C10 N2 N3 C11 0.000 0.000 0
DT2 var_5 C8 C7 N7 C1 179.999 20.000 1
DT2 var_6 C7 N7 C1 C6 -84.990 20.000 3
DT2 var_7 N7 C1 C2 C3 180.000 20.000 3
DT2 var_8 N7 C1 C6 C5 180.000 20.000 3
DT2 var_9 C1 C6 C5 C4 60.000 20.000 3
DT2 var_10 C6 C5 C4 C3 -60.000 20.000 3
DT2 var_11 C5 C4 C3 C2 60.000 20.000 3
DT2 var_12 C4 C3 C2 C1 -60.000 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
DT2 chir_01 S1 O2 O3 N6 negativ
DT2 chir_02 C1 N7 C2 C6 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
DT2 plan-1 N6 0.020
DT2 plan-1 S1 0.020
DT2 plan-1 H6N1 0.020
DT2 plan-1 H6N2 0.020
DT2 plan-2 C16 0.020
DT2 plan-2 S1 0.020
DT2 plan-2 C15 0.020
DT2 plan-2 C17 0.020
DT2 plan-2 C14 0.020
DT2 plan-2 C13 0.020
DT2 plan-2 C18 0.020
DT2 plan-2 H15 0.020
DT2 plan-2 H14 0.020
DT2 plan-2 N5 0.020
DT2 plan-2 H18 0.020
DT2 plan-2 H17 0.020
DT2 plan-2 H5 0.020
DT2 plan-3 N5 0.020
DT2 plan-3 C13 0.020
DT2 plan-3 C9 0.020
DT2 plan-3 H5 0.020
DT2 plan-4 C9 0.020
DT2 plan-4 N5 0.020
DT2 plan-4 N2 0.020
DT2 plan-4 C8 0.020
DT2 plan-4 N1 0.020
DT2 plan-4 C7 0.020
DT2 plan-4 N3 0.020
DT2 plan-4 C10 0.020
DT2 plan-4 C11 0.020
DT2 plan-4 N4 0.020
DT2 plan-4 H11 0.020
DT2 plan-4 N7 0.020
DT2 plan-4 H8 0.020
DT2 plan-4 H5 0.020
DT2 plan-4 H7 0.020
DT2 plan-5 N7 0.020
DT2 plan-5 C7 0.020
DT2 plan-5 C1 0.020
DT2 plan-5 H7 0.020
# ------------------------------------------------------
|
