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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
342 342 '(3S)-1-(1,3-BENZODIOXOL-5-YLMETHYL)-' non-polymer 51 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_342
#
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
342 H2 H H 0.000 0.027 0.009 0.006
342 C2 C CR15 0.000 0.384 -0.753 -0.675
342 NFE N NRD5 0.000 1.656 -1.019 -0.878
342 C5 C CR15 0.000 1.658 -2.033 -1.802
342 H5 H H 0.000 2.552 -2.498 -2.198
342 C4 C CR15 0.000 0.377 -2.383 -2.158
342 H4 H H 0.000 0.075 -3.147 -2.864
342 N3 N NR5 0.000 -0.436 -1.555 -1.428
342 C11 C CR6 0.000 -1.820 -1.531 -1.447
342 C16 C CR16 0.000 -2.521 -2.412 -2.268
342 H16 H H 0.000 -1.983 -3.116 -2.892
342 C15 C CR16 0.000 -3.916 -2.387 -2.287
342 H15 H H 0.000 -4.463 -3.070 -2.926
342 C12 C CR16 0.000 -2.512 -0.625 -0.643
342 H12 H H 0.000 -1.967 0.059 -0.004
342 C13 C CR16 0.000 -3.906 -0.601 -0.661
342 H13 H H 0.000 -4.446 0.102 -0.038
342 C14 C CR6 0.000 -4.601 -1.483 -1.483
342 O17 O O2 0.000 -5.969 -1.459 -1.503
342 C21 C CH1 0.000 -6.631 -1.720 -0.265
342 H21 H H 0.000 -5.872 -1.901 0.509
342 C22 C CH2 0.000 -7.487 -2.981 -0.421
342 H222 H H 0.000 -7.858 -3.266 0.566
342 H221 H H 0.000 -6.853 -3.778 -0.814
342 C26 C CH2 0.000 -7.471 -0.512 0.145
342 H261 H H 0.000 -6.850 0.384 0.084
342 H262 H H 0.000 -7.805 -0.653 1.176
342 C25 C CH2 0.000 -8.684 -0.356 -0.767
342 H251 H H 0.000 -8.336 -0.065 -1.760
342 H252 H H 0.000 -9.324 0.431 -0.362
342 C24 C CH2 0.000 -9.476 -1.660 -0.865
342 H241 H H 0.000 -10.301 -1.516 -1.566
342 H242 H H 0.000 -9.877 -1.900 0.122
342 N23 N NT 0.000 -8.624 -2.762 -1.330
342 C27 C CH2 0.000 -9.406 -3.988 -1.477
342 H271 H H 0.000 -9.819 -4.248 -0.500
342 H272 H H 0.000 -8.734 -4.783 -1.809
342 C31 C CR6 0.000 -10.522 -3.828 -2.468
342 C36 C CR16 0.000 -10.273 -3.199 -3.685
342 H36 H H 0.000 -9.288 -2.822 -3.932
342 C32 C CR16 0.000 -11.797 -4.315 -2.149
342 H32 H H 0.000 -11.966 -4.801 -1.196
342 C33 C CR16 0.000 -12.851 -4.176 -3.056
342 H33 H H 0.000 -13.842 -4.546 -2.825
342 C34 C CR6 0.000 -12.584 -3.550 -4.256
342 C35 C CR6 0.000 -11.329 -3.075 -4.562
342 O37 O O2 0.000 -13.481 -3.325 -5.255
342 C38 C CH2 0.000 -12.649 -2.655 -6.226
342 H382 H H 0.000 -13.091 -1.675 -6.416
342 H381 H H 0.000 -12.673 -3.248 -7.143
342 O39 O O2 0.000 -11.282 -2.492 -5.791
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
342 H2 n/a C2 START
342 C2 H2 N3 .
342 NFE C2 C5 .
342 C5 NFE C4 .
342 H5 C5 . .
342 C4 C5 H4 .
342 H4 C4 . .
342 N3 C2 C11 .
342 C11 N3 C12 .
342 C16 C11 C15 .
342 H16 C16 . .
342 C15 C16 H15 .
342 H15 C15 . .
342 C12 C11 C13 .
342 H12 C12 . .
342 C13 C12 C14 .
342 H13 C13 . .
342 C14 C13 O17 .
342 O17 C14 C21 .
342 C21 O17 C26 .
342 H21 C21 . .
342 C22 C21 H221 .
342 H222 C22 . .
342 H221 C22 . .
342 C26 C21 C25 .
342 H261 C26 . .
342 H262 C26 . .
342 C25 C26 C24 .
342 H251 C25 . .
342 H252 C25 . .
342 C24 C25 N23 .
342 H241 C24 . .
342 H242 C24 . .
342 N23 C24 C27 .
342 C27 N23 C31 .
342 H271 C27 . .
342 H272 C27 . .
342 C31 C27 C32 .
342 C36 C31 H36 .
342 H36 C36 . .
342 C32 C31 C33 .
342 H32 C32 . .
342 C33 C32 C34 .
342 H33 C33 . .
342 C34 C33 O37 .
342 C35 C34 . .
342 O37 C34 C38 .
342 C38 O37 O39 .
342 H382 C38 . .
342 H381 C38 . .
342 O39 C38 . END
342 C36 C35 . ADD
342 C35 O39 . ADD
342 N23 C22 . ADD
342 C14 C15 . ADD
342 N3 C4 . 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
342 C36 C31 double 1.390 0.020
342 C36 C35 single 1.390 0.020
342 H36 C36 single 1.083 0.020
342 C35 O39 single 1.370 0.020
342 C35 C34 double 1.487 0.020
342 O39 C38 single 1.426 0.020
342 C38 O37 single 1.426 0.020
342 H381 C38 single 1.092 0.020
342 H382 C38 single 1.092 0.020
342 O37 C34 single 1.370 0.020
342 C34 C33 single 1.390 0.020
342 C33 C32 double 1.390 0.020
342 H33 C33 single 1.083 0.020
342 C32 C31 single 1.390 0.020
342 H32 C32 single 1.083 0.020
342 C31 C27 single 1.511 0.020
342 C27 N23 single 1.469 0.020
342 H271 C27 single 1.092 0.020
342 H272 C27 single 1.092 0.020
342 N23 C24 single 1.469 0.020
342 N23 C22 single 1.469 0.020
342 C22 C21 single 1.524 0.020
342 H221 C22 single 1.092 0.020
342 H222 C22 single 1.092 0.020
342 C24 C25 single 1.524 0.020
342 H241 C24 single 1.092 0.020
342 H242 C24 single 1.092 0.020
342 C25 C26 single 1.524 0.020
342 H251 C25 single 1.092 0.020
342 H252 C25 single 1.092 0.020
342 C26 C21 single 1.524 0.020
342 H261 C26 single 1.092 0.020
342 H262 C26 single 1.092 0.020
342 C21 O17 single 1.426 0.020
342 H21 C21 single 1.099 0.020
342 O17 C14 single 1.370 0.020
342 C14 C15 double 1.390 0.020
342 C14 C13 single 1.390 0.020
342 C15 C16 single 1.390 0.020
342 H15 C15 single 1.083 0.020
342 C16 C11 double 1.390 0.020
342 H16 C16 single 1.083 0.020
342 C13 C12 double 1.390 0.020
342 H13 C13 single 1.083 0.020
342 C12 C11 single 1.390 0.020
342 H12 C12 single 1.083 0.020
342 C11 N3 single 1.337 0.020
342 N3 C4 single 1.337 0.020
342 N3 C2 single 1.337 0.020
342 C4 C5 double 1.380 0.020
342 H4 C4 single 1.083 0.020
342 C5 NFE single 1.350 0.020
342 H5 C5 single 1.083 0.020
342 NFE C2 double 1.350 0.020
342 C2 H2 single 1.083 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
342 H2 C2 NFE 126.000 3.000
342 H2 C2 N3 126.000 3.000
342 NFE C2 N3 108.000 3.000
342 C2 NFE C5 108.000 3.000
342 NFE C5 H5 126.000 3.000
342 NFE C5 C4 108.000 3.000
342 H5 C5 C4 126.000 3.000
342 C5 C4 H4 126.000 3.000
342 C5 C4 N3 108.000 3.000
342 H4 C4 N3 126.000 3.000
342 C2 N3 C11 108.000 3.000
342 C2 N3 C4 108.000 3.000
342 C11 N3 C4 108.000 3.000
342 N3 C11 C16 132.000 3.000
342 N3 C11 C12 132.000 3.000
342 C16 C11 C12 120.000 3.000
342 C11 C16 H16 120.000 3.000
342 C11 C16 C15 120.000 3.000
342 H16 C16 C15 120.000 3.000
342 C16 C15 H15 120.000 3.000
342 C16 C15 C14 120.000 3.000
342 H15 C15 C14 120.000 3.000
342 C11 C12 H12 120.000 3.000
342 C11 C12 C13 120.000 3.000
342 H12 C12 C13 120.000 3.000
342 C12 C13 H13 120.000 3.000
342 C12 C13 C14 120.000 3.000
342 H13 C13 C14 120.000 3.000
342 C13 C14 O17 120.000 3.000
342 C13 C14 C15 120.000 3.000
342 O17 C14 C15 120.000 3.000
342 C14 O17 C21 120.000 3.000
342 O17 C21 H21 109.470 3.000
342 O17 C21 C22 109.470 3.000
342 O17 C21 C26 109.470 3.000
342 H21 C21 C22 108.340 3.000
342 H21 C21 C26 108.340 3.000
342 C22 C21 C26 109.470 3.000
342 C21 C22 H222 109.470 3.000
342 C21 C22 H221 109.470 3.000
342 C21 C22 N23 109.500 3.000
342 H222 C22 H221 107.900 3.000
342 H222 C22 N23 109.470 3.000
342 H221 C22 N23 109.470 3.000
342 C21 C26 H261 109.470 3.000
342 C21 C26 H262 109.470 3.000
342 C21 C26 C25 111.000 3.000
342 H261 C26 H262 107.900 3.000
342 H261 C26 C25 109.470 3.000
342 H262 C26 C25 109.470 3.000
342 C26 C25 H251 109.470 3.000
342 C26 C25 H252 109.470 3.000
342 C26 C25 C24 111.000 3.000
342 H251 C25 H252 107.900 3.000
342 H251 C25 C24 109.470 3.000
342 H252 C25 C24 109.470 3.000
342 C25 C24 H241 109.470 3.000
342 C25 C24 H242 109.470 3.000
342 C25 C24 N23 109.470 3.000
342 H241 C24 H242 107.900 3.000
342 H241 C24 N23 109.470 3.000
342 H242 C24 N23 109.470 3.000
342 C24 N23 C27 109.470 3.000
342 C24 N23 C22 109.470 3.000
342 C27 N23 C22 109.470 3.000
342 N23 C27 H271 109.470 3.000
342 N23 C27 H272 109.470 3.000
342 N23 C27 C31 109.500 3.000
342 H271 C27 H272 107.900 3.000
342 H271 C27 C31 109.470 3.000
342 H272 C27 C31 109.470 3.000
342 C27 C31 C36 120.000 3.000
342 C27 C31 C32 120.000 3.000
342 C36 C31 C32 120.000 3.000
342 C31 C36 H36 120.000 3.000
342 C31 C36 C35 120.000 3.000
342 H36 C36 C35 120.000 3.000
342 C31 C32 H32 120.000 3.000
342 C31 C32 C33 120.000 3.000
342 H32 C32 C33 120.000 3.000
342 C32 C33 H33 120.000 3.000
342 C32 C33 C34 120.000 3.000
342 H33 C33 C34 120.000 3.000
342 C33 C34 C35 120.000 3.000
342 C33 C34 O37 120.000 3.000
342 C35 C34 O37 120.000 3.000
342 C34 C35 C36 120.000 3.000
342 C34 C35 O39 120.000 3.000
342 C36 C35 O39 120.000 3.000
342 C34 O37 C38 120.000 3.000
342 O37 C38 H382 109.470 3.000
342 O37 C38 H381 109.470 3.000
342 O37 C38 O39 109.500 3.000
342 H382 C38 H381 107.900 3.000
342 H382 C38 O39 109.470 3.000
342 H381 C38 O39 109.470 3.000
342 C38 O39 C35 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
342 CONST_1 H2 C2 NFE C5 180.000 0.000 0
342 CONST_2 C2 NFE C5 C4 0.000 0.000 0
342 CONST_3 NFE C5 C4 N3 0.000 0.000 0
342 CONST_4 H2 C2 N3 C11 0.000 0.000 0
342 CONST_5 C2 N3 C4 C5 0.000 0.000 0
342 var_1 C2 N3 C11 C12 -0.064 20.000 1
342 CONST_6 N3 C11 C16 C15 180.000 0.000 0
342 CONST_7 C11 C16 C15 C14 0.000 0.000 0
342 CONST_8 N3 C11 C12 C13 180.000 0.000 0
342 CONST_9 C11 C12 C13 C14 0.000 0.000 0
342 CONST_10 C12 C13 C14 O17 180.000 0.000 0
342 CONST_11 C13 C14 C15 C16 0.000 0.000 0
342 var_2 C13 C14 O17 C21 -60.084 20.000 1
342 var_3 C14 O17 C21 C26 118.966 20.000 1
342 var_4 O17 C21 C22 N23 -60.000 20.000 3
342 var_5 O17 C21 C26 C25 60.000 20.000 3
342 var_6 C21 C26 C25 C24 60.000 20.000 3
342 var_7 C26 C25 C24 N23 -60.000 20.000 3
342 var_8 C25 C24 N23 C27 180.000 20.000 1
342 var_9 C24 N23 C22 C21 -60.000 20.000 1
342 var_10 C24 N23 C27 C31 60.010 20.000 1
342 var_11 N23 C27 C31 C32 -134.996 20.000 2
342 CONST_12 C27 C31 C36 C35 180.000 0.000 0
342 CONST_13 C31 C36 C35 C34 0.000 0.000 0
342 CONST_14 C27 C31 C32 C33 180.000 0.000 0
342 CONST_15 C31 C32 C33 C34 0.000 0.000 0
342 CONST_16 C32 C33 C34 O37 180.000 0.000 0
342 CONST_17 C33 C34 C35 C36 0.000 0.000 0
342 var_12 C34 C35 O39 C38 0.000 20.000 1
342 var_13 C33 C34 O37 C38 180.000 20.000 1
342 var_14 C34 O37 C38 O39 0.000 20.000 1
342 var_15 O37 C38 O39 C35 0.000 20.000 1
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
342 chir_01 N23 C27 C22 C24 positiv
342 chir_02 C21 C22 C26 O17 positiv
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
342 plan-1 C36 0.020
342 plan-1 C35 0.020
342 plan-1 C31 0.020
342 plan-1 H36 0.020
342 plan-1 C34 0.020
342 plan-1 C33 0.020
342 plan-1 C32 0.020
342 plan-1 O39 0.020
342 plan-1 O37 0.020
342 plan-1 H33 0.020
342 plan-1 H32 0.020
342 plan-1 C27 0.020
342 plan-2 C14 0.020
342 plan-2 O17 0.020
342 plan-2 C15 0.020
342 plan-2 C13 0.020
342 plan-2 C16 0.020
342 plan-2 C12 0.020
342 plan-2 C11 0.020
342 plan-2 H15 0.020
342 plan-2 H16 0.020
342 plan-2 H13 0.020
342 plan-2 H12 0.020
342 plan-2 N3 0.020
342 plan-3 N3 0.020
342 plan-3 C11 0.020
342 plan-3 C4 0.020
342 plan-3 C2 0.020
342 plan-3 C5 0.020
342 plan-3 NFE 0.020
342 plan-3 H4 0.020
342 plan-3 H5 0.020
342 plan-3 H2 0.020
# ------------------------------------------------------
|
