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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
UIQ UIQ '(1R,3AS,4R,8AS,8BR)-4-(2-BENZO[1,3]D' non-polymer 66 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_UIQ
#
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
UIQ O21 O O 0.000 0.000 0.000 0.000
UIQ C20 C C 0.000 -0.084 0.234 1.187
UIQ N19 N N 0.000 -0.323 1.454 1.741
UIQ C23 C CH2 0.000 -0.507 2.689 0.974
UIQ H231 H H 0.000 -0.014 2.591 0.005
UIQ H232 H H 0.000 -0.068 3.525 1.521
UIQ C24 C CR6 0.000 -1.979 2.938 0.767
UIQ C25 C CR16 0.000 -2.614 2.429 -0.349
UIQ H25 H H 0.000 -2.053 1.856 -1.077
UIQ C26 C CR6 0.000 -3.968 2.652 -0.539
UIQ O27 O O2 0.000 -4.818 2.265 -1.535
UIQ C28 C CH2 0.000 -6.143 2.435 -0.996
UIQ H282 H H 0.000 -6.509 1.531 -0.506
UIQ H281 H H 0.000 -6.860 2.752 -1.756
UIQ O29 O O2 0.000 -5.983 3.481 -0.019
UIQ C30 C CR6 0.000 -4.684 3.400 0.393
UIQ C31 C CR16 0.000 -4.039 3.912 1.507
UIQ H31 H H 0.000 -4.593 4.494 2.233
UIQ C32 C CR16 0.000 -2.689 3.680 1.692
UIQ H32 H H 0.000 -2.186 4.081 2.564
UIQ C17 C CH1 0.000 -0.361 1.380 3.206
UIQ H17 H H 0.000 -1.202 1.971 3.595
UIQ C18 C CH1 0.000 0.957 1.888 3.795
UIQ H18 H H 0.000 1.131 2.922 3.466
UIQ C42 C CH3 0.000 2.106 1.000 3.313
UIQ H423 H H 0.000 2.158 1.030 2.255
UIQ H422 H H 0.000 3.020 1.350 3.719
UIQ H421 H H 0.000 1.940 0.002 3.629
UIQ C41 C CH3 0.000 0.884 1.844 5.322
UIQ H413 H H 0.000 0.109 2.483 5.659
UIQ H412 H H 0.000 0.684 0.853 5.639
UIQ H411 H H 0.000 1.807 2.165 5.731
UIQ C22 C CH1 0.000 0.036 -0.801 2.281
UIQ H22 H H 0.000 1.070 -1.143 2.430
UIQ C16 C CH1 0.000 -0.556 -0.113 3.545
UIQ H16 H H 0.000 -0.067 -0.419 4.481
UIQ C15 C CH1 0.000 -2.054 -0.445 3.499
UIQ H15 H H 0.000 -2.611 0.363 3.003
UIQ C14 C CH2 0.000 -2.588 -0.668 4.923
UIQ H141 H H 0.000 -3.421 0.001 5.150
UIQ H142 H H 0.000 -1.804 -0.539 5.671
UIQ C13 C CH2 0.000 -3.082 -2.133 4.941
UIQ H131 H H 0.000 -4.150 -2.218 4.727
UIQ H132 H H 0.000 -2.859 -2.640 5.882
UIQ C12 C CH2 0.000 -2.272 -2.786 3.796
UIQ H122 H H 0.000 -2.774 -3.663 3.384
UIQ H121 H H 0.000 -1.263 -3.060 4.111
UIQ N11 N NT 0.000 -2.196 -1.708 2.743
UIQ C10 C CH1 0.000 -0.951 -1.974 2.006
UIQ H10 H H 0.000 -0.509 -2.916 2.362
UIQ C7 C CR6 0.000 -1.245 -2.082 0.532
UIQ C8 C CR16 0.000 -0.583 -3.022 -0.235
UIQ H8 H H 0.000 0.145 -3.679 0.225
UIQ C9 C CR16 0.000 -0.849 -3.126 -1.585
UIQ H9 H H 0.000 -0.330 -3.863 -2.185
UIQ C6 C CR16 0.000 -2.181 -1.243 -0.046
UIQ H6 H H 0.000 -2.702 -0.514 0.562
UIQ C5 C CR16 0.000 -2.451 -1.332 -1.396
UIQ H5 H H 0.000 -3.177 -0.669 -1.850
UIQ C4 C CR6 0.000 -1.786 -2.279 -2.175
UIQ C3 C C 0.000 -2.076 -2.385 -3.624
UIQ N2 N NH2 0.000 -3.002 -1.547 -4.204
UIQ HN22 H H 0.000 -3.496 -0.850 -3.649
UIQ HN21 H H 0.000 -3.211 -1.609 -5.200
UIQ N1 N N 0.000 -1.453 -3.269 -4.350
UIQ HN1 H H 0.000 -1.632 -3.349 -5.291
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
UIQ O21 n/a C20 START
UIQ C20 O21 C22 .
UIQ N19 C20 C17 .
UIQ C23 N19 C24 .
UIQ H231 C23 . .
UIQ H232 C23 . .
UIQ C24 C23 C25 .
UIQ C25 C24 C26 .
UIQ H25 C25 . .
UIQ C26 C25 C30 .
UIQ O27 C26 C28 .
UIQ C28 O27 O29 .
UIQ H282 C28 . .
UIQ H281 C28 . .
UIQ O29 C28 . .
UIQ C30 C26 C31 .
UIQ C31 C30 C32 .
UIQ H31 C31 . .
UIQ C32 C31 H32 .
UIQ H32 C32 . .
UIQ C17 N19 C18 .
UIQ H17 C17 . .
UIQ C18 C17 C41 .
UIQ H18 C18 . .
UIQ C42 C18 H421 .
UIQ H423 C42 . .
UIQ H422 C42 . .
UIQ H421 C42 . .
UIQ C41 C18 H411 .
UIQ H413 C41 . .
UIQ H412 C41 . .
UIQ H411 C41 . .
UIQ C22 C20 C10 .
UIQ H22 C22 . .
UIQ C16 C22 C15 .
UIQ H16 C16 . .
UIQ C15 C16 N11 .
UIQ H15 C15 . .
UIQ C14 C15 C13 .
UIQ H141 C14 . .
UIQ H142 C14 . .
UIQ C13 C14 C12 .
UIQ H131 C13 . .
UIQ H132 C13 . .
UIQ C12 C13 H121 .
UIQ H122 C12 . .
UIQ H121 C12 . .
UIQ N11 C15 . .
UIQ C10 C22 C7 .
UIQ H10 C10 . .
UIQ C7 C10 C6 .
UIQ C8 C7 C9 .
UIQ H8 C8 . .
UIQ C9 C8 H9 .
UIQ H9 C9 . .
UIQ C6 C7 C5 .
UIQ H6 C6 . .
UIQ C5 C6 C4 .
UIQ H5 C5 . .
UIQ C4 C5 C3 .
UIQ C3 C4 N1 .
UIQ N2 C3 HN21 .
UIQ HN22 N2 . .
UIQ HN21 N2 . .
UIQ N1 C3 HN1 .
UIQ HN1 N1 . END
UIQ C4 C9 . ADD
UIQ C10 N11 . ADD
UIQ N11 C12 . ADD
UIQ C16 C17 . ADD
UIQ C24 C32 . ADD
UIQ C30 O29 . 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
UIQ N1 C3 double 1.260 0.020
UIQ HN1 N1 single 0.954 0.020
UIQ N2 C3 single 1.332 0.020
UIQ C3 C4 single 1.500 0.020
UIQ HN21 N2 single 1.010 0.020
UIQ HN22 N2 single 1.010 0.020
UIQ C4 C9 double 1.390 0.020
UIQ C4 C5 single 1.390 0.020
UIQ C9 C8 single 1.390 0.020
UIQ H9 C9 single 1.083 0.020
UIQ C8 C7 double 1.390 0.020
UIQ H8 C8 single 1.083 0.020
UIQ C6 C7 single 1.390 0.020
UIQ C7 C10 single 1.480 0.020
UIQ C5 C6 double 1.390 0.020
UIQ H6 C6 single 1.083 0.020
UIQ H5 C5 single 1.083 0.020
UIQ C10 N11 single 1.469 0.020
UIQ C10 C22 single 1.524 0.020
UIQ H10 C10 single 1.099 0.020
UIQ N11 C12 single 1.469 0.020
UIQ N11 C15 single 1.469 0.020
UIQ C12 C13 single 1.524 0.020
UIQ H121 C12 single 1.092 0.020
UIQ H122 C12 single 1.092 0.020
UIQ C13 C14 single 1.524 0.020
UIQ H131 C13 single 1.092 0.020
UIQ H132 C13 single 1.092 0.020
UIQ C14 C15 single 1.524 0.020
UIQ H141 C14 single 1.092 0.020
UIQ H142 C14 single 1.092 0.020
UIQ C15 C16 single 1.524 0.020
UIQ H15 C15 single 1.099 0.020
UIQ C16 C17 single 1.524 0.020
UIQ C16 C22 single 1.524 0.020
UIQ H16 C16 single 1.099 0.020
UIQ C17 N19 single 1.455 0.020
UIQ C18 C17 single 1.524 0.020
UIQ H17 C17 single 1.099 0.020
UIQ N19 C20 single 1.330 0.020
UIQ C23 N19 single 1.455 0.020
UIQ C20 O21 double 1.220 0.020
UIQ C22 C20 single 1.500 0.020
UIQ H22 C22 single 1.099 0.020
UIQ C24 C23 single 1.511 0.020
UIQ H231 C23 single 1.092 0.020
UIQ H232 C23 single 1.092 0.020
UIQ C24 C32 double 1.390 0.020
UIQ C25 C24 single 1.390 0.020
UIQ C32 C31 single 1.390 0.020
UIQ H32 C32 single 1.083 0.020
UIQ C31 C30 double 1.390 0.020
UIQ H31 C31 single 1.083 0.020
UIQ C30 O29 single 1.370 0.020
UIQ C30 C26 single 1.487 0.020
UIQ O29 C28 single 1.426 0.020
UIQ C28 O27 single 1.426 0.020
UIQ H281 C28 single 1.092 0.020
UIQ H282 C28 single 1.092 0.020
UIQ O27 C26 single 1.370 0.020
UIQ C26 C25 double 1.390 0.020
UIQ H25 C25 single 1.083 0.020
UIQ C41 C18 single 1.524 0.020
UIQ C42 C18 single 1.524 0.020
UIQ H18 C18 single 1.099 0.020
UIQ H411 C41 single 1.059 0.020
UIQ H412 C41 single 1.059 0.020
UIQ H413 C41 single 1.059 0.020
UIQ H421 C42 single 1.059 0.020
UIQ H422 C42 single 1.059 0.020
UIQ H423 C42 single 1.059 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
UIQ O21 C20 N19 123.000 3.000
UIQ O21 C20 C22 120.500 3.000
UIQ N19 C20 C22 116.500 3.000
UIQ C20 N19 C23 127.000 3.000
UIQ C20 N19 C17 121.000 3.000
UIQ C23 N19 C17 112.000 3.000
UIQ N19 C23 H231 109.470 3.000
UIQ N19 C23 H232 109.470 3.000
UIQ N19 C23 C24 109.470 3.000
UIQ H231 C23 H232 107.900 3.000
UIQ H231 C23 C24 109.470 3.000
UIQ H232 C23 C24 109.470 3.000
UIQ C23 C24 C25 120.000 3.000
UIQ C23 C24 C32 120.000 3.000
UIQ C25 C24 C32 120.000 3.000
UIQ C24 C25 H25 120.000 3.000
UIQ C24 C25 C26 120.000 3.000
UIQ H25 C25 C26 120.000 3.000
UIQ C25 C26 O27 120.000 3.000
UIQ C25 C26 C30 120.000 3.000
UIQ O27 C26 C30 120.000 3.000
UIQ C26 O27 C28 120.000 3.000
UIQ O27 C28 H282 109.470 3.000
UIQ O27 C28 H281 109.470 3.000
UIQ O27 C28 O29 109.500 3.000
UIQ H282 C28 H281 107.900 3.000
UIQ H282 C28 O29 109.470 3.000
UIQ H281 C28 O29 109.470 3.000
UIQ C28 O29 C30 120.000 3.000
UIQ C26 C30 C31 120.000 3.000
UIQ C26 C30 O29 120.000 3.000
UIQ C31 C30 O29 120.000 3.000
UIQ C30 C31 H31 120.000 3.000
UIQ C30 C31 C32 120.000 3.000
UIQ H31 C31 C32 120.000 3.000
UIQ C31 C32 H32 120.000 3.000
UIQ C31 C32 C24 120.000 3.000
UIQ H32 C32 C24 120.000 3.000
UIQ N19 C17 H17 109.470 3.000
UIQ N19 C17 C18 105.000 3.000
UIQ N19 C17 C16 105.000 3.000
UIQ H17 C17 C18 108.340 3.000
UIQ H17 C17 C16 108.340 3.000
UIQ C18 C17 C16 111.000 3.000
UIQ C17 C18 H18 108.340 3.000
UIQ C17 C18 C42 111.000 3.000
UIQ C17 C18 C41 111.000 3.000
UIQ H18 C18 C42 108.340 3.000
UIQ H18 C18 C41 108.340 3.000
UIQ C42 C18 C41 111.000 3.000
UIQ C18 C42 H423 109.470 3.000
UIQ C18 C42 H422 109.470 3.000
UIQ C18 C42 H421 109.470 3.000
UIQ H423 C42 H422 109.470 3.000
UIQ H423 C42 H421 109.470 3.000
UIQ H422 C42 H421 109.470 3.000
UIQ C18 C41 H413 109.470 3.000
UIQ C18 C41 H412 109.470 3.000
UIQ C18 C41 H411 109.470 3.000
UIQ H413 C41 H412 109.470 3.000
UIQ H413 C41 H411 109.470 3.000
UIQ H412 C41 H411 109.470 3.000
UIQ C20 C22 H22 108.810 3.000
UIQ C20 C22 C16 109.470 3.000
UIQ C20 C22 C10 109.470 3.000
UIQ H22 C22 C16 108.340 3.000
UIQ H22 C22 C10 108.340 3.000
UIQ C16 C22 C10 111.000 3.000
UIQ C22 C16 H16 108.340 3.000
UIQ C22 C16 C15 111.000 3.000
UIQ C22 C16 C17 111.000 3.000
UIQ H16 C16 C15 108.340 3.000
UIQ H16 C16 C17 108.340 3.000
UIQ C15 C16 C17 111.000 3.000
UIQ C16 C15 H15 108.340 3.000
UIQ C16 C15 C14 111.000 3.000
UIQ C16 C15 N11 109.500 3.000
UIQ H15 C15 C14 108.340 3.000
UIQ H15 C15 N11 109.500 3.000
UIQ C14 C15 N11 109.500 3.000
UIQ C15 C14 H141 109.470 3.000
UIQ C15 C14 H142 109.470 3.000
UIQ C15 C14 C13 111.000 3.000
UIQ H141 C14 H142 107.900 3.000
UIQ H141 C14 C13 109.470 3.000
UIQ H142 C14 C13 109.470 3.000
UIQ C14 C13 H131 109.470 3.000
UIQ C14 C13 H132 109.470 3.000
UIQ C14 C13 C12 111.000 3.000
UIQ H131 C13 H132 107.900 3.000
UIQ H131 C13 C12 109.470 3.000
UIQ H132 C13 C12 109.470 3.000
UIQ C13 C12 H122 109.470 3.000
UIQ C13 C12 H121 109.470 3.000
UIQ C13 C12 N11 109.470 3.000
UIQ H122 C12 H121 107.900 3.000
UIQ H122 C12 N11 109.470 3.000
UIQ H121 C12 N11 109.470 3.000
UIQ C15 N11 C10 109.500 3.000
UIQ C15 N11 C12 109.470 3.000
UIQ C10 N11 C12 109.470 3.000
UIQ C22 C10 H10 108.340 3.000
UIQ C22 C10 C7 109.470 3.000
UIQ C22 C10 N11 109.500 3.000
UIQ H10 C10 C7 109.470 3.000
UIQ H10 C10 N11 109.500 3.000
UIQ C7 C10 N11 109.500 3.000
UIQ C10 C7 C8 120.000 3.000
UIQ C10 C7 C6 120.000 3.000
UIQ C8 C7 C6 120.000 3.000
UIQ C7 C8 H8 120.000 3.000
UIQ C7 C8 C9 120.000 3.000
UIQ H8 C8 C9 120.000 3.000
UIQ C8 C9 H9 120.000 3.000
UIQ C8 C9 C4 120.000 3.000
UIQ H9 C9 C4 120.000 3.000
UIQ C7 C6 H6 120.000 3.000
UIQ C7 C6 C5 120.000 3.000
UIQ H6 C6 C5 120.000 3.000
UIQ C6 C5 H5 120.000 3.000
UIQ C6 C5 C4 120.000 3.000
UIQ H5 C5 C4 120.000 3.000
UIQ C5 C4 C3 120.000 3.000
UIQ C5 C4 C9 120.000 3.000
UIQ C3 C4 C9 120.000 3.000
UIQ C4 C3 N2 120.000 3.000
UIQ C4 C3 N1 120.000 3.000
UIQ N2 C3 N1 120.000 3.000
UIQ C3 N2 HN22 120.000 3.000
UIQ C3 N2 HN21 120.000 3.000
UIQ HN22 N2 HN21 120.000 3.000
UIQ C3 N1 HN1 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
UIQ CONST_1 O21 C20 N19 C17 180.000 0.000 0
UIQ var_1 C20 N19 C23 C24 95.597 20.000 1
UIQ var_2 N19 C23 C24 C25 -90.327 20.000 2
UIQ CONST_2 C23 C24 C32 C31 180.000 0.000 0
UIQ CONST_3 C23 C24 C25 C26 180.000 0.000 0
UIQ CONST_4 C24 C25 C26 C30 0.000 0.000 0
UIQ var_3 C25 C26 O27 C28 150.000 20.000 1
UIQ var_4 C26 O27 C28 O29 30.000 20.000 1
UIQ var_5 O27 C28 O29 C30 -30.000 20.000 1
UIQ CONST_5 C25 C26 C30 C31 0.000 0.000 0
UIQ var_6 C26 C30 O29 C28 30.000 20.000 1
UIQ CONST_6 C26 C30 C31 C32 0.000 0.000 0
UIQ CONST_7 C30 C31 C32 C24 0.000 0.000 0
UIQ var_7 C20 N19 C17 C18 90.000 20.000 3
UIQ var_8 N19 C17 C18 C41 178.280 20.000 3
UIQ var_9 C17 C18 C42 H421 -59.992 20.000 3
UIQ var_10 C17 C18 C41 H411 178.138 20.000 3
UIQ var_11 O21 C20 C22 C10 -60.000 20.000 3
UIQ var_12 C20 C22 C16 C15 90.000 20.000 3
UIQ var_13 C22 C16 C17 N19 30.000 20.000 3
UIQ var_14 C22 C16 C15 N11 30.000 20.000 3
UIQ var_15 C16 C15 C14 C13 -120.000 20.000 3
UIQ var_16 C15 C14 C13 C12 30.000 20.000 3
UIQ var_17 C14 C13 C12 N11 -30.000 20.000 3
UIQ var_18 C16 C15 N11 C10 -30.000 20.000 1
UIQ var_19 C15 N11 C12 C13 30.000 20.000 1
UIQ var_20 C20 C22 C10 C7 30.000 20.000 3
UIQ var_21 C22 C10 N11 C15 0.000 20.000 1
UIQ var_22 C22 C10 C7 C6 -80.858 20.000 1
UIQ CONST_8 C10 C7 C8 C9 180.000 0.000 0
UIQ CONST_9 C7 C8 C9 C4 0.000 0.000 0
UIQ CONST_10 C10 C7 C6 C5 180.000 0.000 0
UIQ CONST_11 C7 C6 C5 C4 0.000 0.000 0
UIQ CONST_12 C6 C5 C4 C3 180.000 0.000 0
UIQ CONST_13 C5 C4 C9 C8 0.000 0.000 0
UIQ var_23 C5 C4 C3 N1 179.986 20.000 1
UIQ CONST_14 C4 C3 N2 HN21 180.000 0.000 0
UIQ CONST_15 C4 C3 N1 HN1 180.000 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
UIQ chir_01 C10 C7 N11 C22 positiv
UIQ chir_02 N11 C10 C12 C15 negativ
UIQ chir_03 C15 N11 C14 C16 negativ
UIQ chir_04 C16 C15 C17 C22 positiv
UIQ chir_05 C17 C16 N19 C18 positiv
UIQ chir_06 C22 C10 C16 C20 positiv
UIQ chir_07 C18 C17 C41 C42 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
UIQ plan-1 N1 0.020
UIQ plan-1 C3 0.020
UIQ plan-1 HN1 0.020
UIQ plan-1 N2 0.020
UIQ plan-1 C4 0.020
UIQ plan-1 HN22 0.020
UIQ plan-1 HN21 0.020
UIQ plan-2 N2 0.020
UIQ plan-2 C3 0.020
UIQ plan-2 HN21 0.020
UIQ plan-2 HN22 0.020
UIQ plan-3 C4 0.020
UIQ plan-3 C3 0.020
UIQ plan-3 C9 0.020
UIQ plan-3 C5 0.020
UIQ plan-3 C8 0.020
UIQ plan-3 C7 0.020
UIQ plan-3 C6 0.020
UIQ plan-3 H9 0.020
UIQ plan-3 H8 0.020
UIQ plan-3 C10 0.020
UIQ plan-3 H6 0.020
UIQ plan-3 H5 0.020
UIQ plan-4 N19 0.020
UIQ plan-4 C17 0.020
UIQ plan-4 C20 0.020
UIQ plan-4 C23 0.020
UIQ plan-5 C20 0.020
UIQ plan-5 N19 0.020
UIQ plan-5 O21 0.020
UIQ plan-5 C22 0.020
UIQ plan-6 C24 0.020
UIQ plan-6 C23 0.020
UIQ plan-6 C32 0.020
UIQ plan-6 C25 0.020
UIQ plan-6 C31 0.020
UIQ plan-6 C30 0.020
UIQ plan-6 C26 0.020
UIQ plan-6 H32 0.020
UIQ plan-6 H31 0.020
UIQ plan-6 O29 0.020
UIQ plan-6 O27 0.020
UIQ plan-6 H25 0.020
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