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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
925 925 '3-[7-[(3-hydroxyphenyl)amino]pyrazol' non-polymer 69 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_925
#
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
925 O2 O O 0.000 0.000 0.000 0.000
925 C9 C C 0.000 0.070 -1.172 0.315
925 N2 N NH1 0.000 1.264 -1.718 0.621
925 HN2 H H 0.000 1.322 -2.691 0.884
925 C4 C CH1 0.000 2.480 -0.896 0.573
925 H4 H H 0.000 2.249 0.134 0.879
925 C5 C CH2 0.000 3.037 -0.904 -0.851
925 H5 H H 0.000 2.289 -0.483 -1.527
925 H5A H H 0.000 3.250 -1.934 -1.143
925 C6 C CT 0.000 4.317 -0.076 -0.927
925 C7 C CH3 0.000 3.965 1.415 -0.898
925 H7B H H 0.000 3.269 1.631 -1.668
925 H7A H H 0.000 3.539 1.661 0.040
925 H7 H H 0.000 4.842 1.990 -1.047
925 C8 C CH3 0.000 4.976 -0.364 -2.295
925 H8B H H 0.000 4.298 -0.128 -3.076
925 H8A H H 0.000 5.850 0.227 -2.402
925 H8 H H 0.000 5.237 -1.390 -2.357
925 N1 N NT 0.000 5.269 -0.410 0.112
925 O1 O OH1 0.000 6.445 0.461 0.084
925 HO1 H H 0.000 6.714 0.610 -0.833
925 C3 C CH2 0.000 3.530 -1.495 1.508
925 H3 H H 0.000 3.743 -2.520 1.195
925 H3A H H 0.000 3.137 -1.502 2.527
925 C2 C CT 0.000 4.815 -0.671 1.461
925 C28 C CH3 0.000 4.615 0.634 2.242
925 H28B H H 0.000 3.867 1.219 1.771
925 H28A H H 0.000 4.315 0.413 3.234
925 H28 H H 0.000 5.524 1.178 2.263
925 C1 C CH3 0.000 5.912 -1.477 2.192
925 H1B H H 0.000 5.603 -1.683 3.186
925 H1A H H 0.000 6.083 -2.392 1.683
925 H1 H H 0.000 6.812 -0.917 2.216
925 C10 C CR6 0.000 -1.154 -2.000 0.365
925 C15 C CR16 0.000 -2.391 -1.436 0.055
925 H15 H H 0.000 -2.459 -0.390 -0.217
925 C14 C CR6 0.000 -3.537 -2.222 0.098
925 C13 C CR16 0.000 -3.446 -3.564 0.462
925 H13 H H 0.000 -4.339 -4.175 0.501
925 C12 C CR16 0.000 -2.219 -4.117 0.773
925 H12 H H 0.000 -2.154 -5.161 1.054
925 C11 C CR16 0.000 -1.075 -3.345 0.728
925 H11 H H 0.000 -0.116 -3.783 0.974
925 C16 C CR5 0.000 -4.857 -1.631 -0.237
925 N5 N NRD5 0.000 -5.062 -0.404 -0.682
925 C17 C CR15 0.000 -6.091 -2.279 -0.132
925 H17 H H 0.000 -6.253 -3.296 0.204
925 C18 C CR56 0.000 -7.070 -1.385 -0.538
925 N4 N NR56 0.000 -6.434 -0.220 -0.880
925 C21 C CR6 0.000 -7.169 0.850 -1.323
925 C20 C CR16 0.000 -8.528 0.728 -1.413
925 H20 H H 0.000 -9.129 1.559 -1.760
925 C19 C CR16 0.000 -9.133 -0.477 -1.054
925 H19 H H 0.000 -10.209 -0.581 -1.123
925 N3 N NRD6 0.000 -8.404 -1.488 -0.633
925 N6 N NH1 0.000 -6.546 2.030 -1.672
925 HN6 H H 0.000 -6.656 2.403 -2.604
925 C22 C CR6 0.000 -5.763 2.711 -0.736
925 C27 C CR16 0.000 -5.742 2.293 0.588
925 H27 H H 0.000 -6.336 1.442 0.898
925 C26 C CR6 0.000 -4.959 2.967 1.512
925 O3 O OH1 0.000 -4.931 2.557 2.807
925 HO3 H H 0.000 -5.627 3.009 3.303
925 C25 C CR16 0.000 -4.208 4.065 1.116
925 H25 H H 0.000 -3.601 4.595 1.839
925 C24 C CR16 0.000 -4.235 4.483 -0.201
925 H24 H H 0.000 -3.648 5.340 -0.507
925 C23 C CR16 0.000 -5.009 3.810 -1.127
925 H23 H H 0.000 -5.028 4.140 -2.159
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
925 O2 n/a C9 START
925 C9 O2 C10 .
925 N2 C9 C4 .
925 HN2 N2 . .
925 C4 N2 C3 .
925 H4 C4 . .
925 C5 C4 C6 .
925 H5 C5 . .
925 H5A C5 . .
925 C6 C5 N1 .
925 C7 C6 H7 .
925 H7B C7 . .
925 H7A C7 . .
925 H7 C7 . .
925 C8 C6 H8 .
925 H8B C8 . .
925 H8A C8 . .
925 H8 C8 . .
925 N1 C6 O1 .
925 O1 N1 HO1 .
925 HO1 O1 . .
925 C3 C4 C2 .
925 H3 C3 . .
925 H3A C3 . .
925 C2 C3 C1 .
925 C28 C2 H28 .
925 H28B C28 . .
925 H28A C28 . .
925 H28 C28 . .
925 C1 C2 H1 .
925 H1B C1 . .
925 H1A C1 . .
925 H1 C1 . .
925 C10 C9 C15 .
925 C15 C10 C14 .
925 H15 C15 . .
925 C14 C15 C16 .
925 C13 C14 C12 .
925 H13 C13 . .
925 C12 C13 C11 .
925 H12 C12 . .
925 C11 C12 H11 .
925 H11 C11 . .
925 C16 C14 C17 .
925 N5 C16 . .
925 C17 C16 C18 .
925 H17 C17 . .
925 C18 C17 N4 .
925 N4 C18 C21 .
925 C21 N4 N6 .
925 C20 C21 C19 .
925 H20 C20 . .
925 C19 C20 N3 .
925 H19 C19 . .
925 N3 C19 . .
925 N6 C21 C22 .
925 HN6 N6 . .
925 C22 N6 C27 .
925 C27 C22 C26 .
925 H27 C27 . .
925 C26 C27 C25 .
925 O3 C26 HO3 .
925 HO3 O3 . .
925 C25 C26 C24 .
925 H25 C25 . .
925 C24 C25 C23 .
925 H24 C24 . .
925 C23 C24 H23 .
925 H23 C23 . END
925 N1 C2 . ADD
925 N3 C18 . ADD
925 N4 N5 . ADD
925 C10 C11 . ADD
925 C22 C23 . 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
925 C1 C2 single 1.524 0.020
925 H1 C1 single 1.059 0.020
925 H1A C1 single 1.059 0.020
925 H1B C1 single 1.059 0.020
925 O1 N1 single 1.460 0.020
925 N1 C2 single 1.472 0.020
925 N1 C6 single 1.472 0.020
925 HO1 O1 single 0.967 0.020
925 C2 C3 single 1.524 0.020
925 C28 C2 single 1.524 0.020
925 C4 N2 single 1.450 0.020
925 N2 C9 single 1.330 0.020
925 HN2 N2 single 1.010 0.020
925 C9 O2 double 1.220 0.020
925 C3 C4 single 1.524 0.020
925 H3 C3 single 1.092 0.020
925 H3A C3 single 1.092 0.020
925 N3 C18 single 1.355 0.020
925 N3 C19 double 1.337 0.020
925 O3 C26 single 1.362 0.020
925 HO3 O3 single 0.967 0.020
925 C5 C4 single 1.524 0.020
925 H4 C4 single 1.099 0.020
925 N4 N5 single 1.402 0.020
925 N4 C18 single 1.337 0.020
925 C21 N4 single 1.337 0.020
925 C6 C5 single 1.524 0.020
925 H5 C5 single 1.092 0.020
925 H5A C5 single 1.092 0.020
925 N5 C16 double 1.350 0.020
925 C7 C6 single 1.524 0.020
925 C8 C6 single 1.524 0.020
925 N6 C21 single 1.350 0.020
925 C22 N6 single 1.350 0.020
925 HN6 N6 single 1.010 0.020
925 H7 C7 single 1.059 0.020
925 H7A C7 single 1.059 0.020
925 H7B C7 single 1.059 0.020
925 H8 C8 single 1.059 0.020
925 H8A C8 single 1.059 0.020
925 H8B C8 single 1.059 0.020
925 C10 C9 single 1.500 0.020
925 C10 C11 double 1.390 0.020
925 C15 C10 single 1.390 0.020
925 C11 C12 single 1.390 0.020
925 H11 C11 single 1.083 0.020
925 C12 C13 double 1.390 0.020
925 H12 C12 single 1.083 0.020
925 C13 C14 single 1.390 0.020
925 H13 C13 single 1.083 0.020
925 C14 C15 double 1.390 0.020
925 C16 C14 single 1.490 0.020
925 H15 C15 single 1.083 0.020
925 C17 C16 single 1.387 0.020
925 C18 C17 double 1.440 0.020
925 H17 C17 single 1.083 0.020
925 C19 C20 single 1.390 0.020
925 H19 C19 single 1.083 0.020
925 C20 C21 double 1.390 0.020
925 H20 C20 single 1.083 0.020
925 C22 C23 double 1.390 0.020
925 C27 C22 single 1.390 0.020
925 C23 C24 single 1.390 0.020
925 H23 C23 single 1.083 0.020
925 C24 C25 double 1.390 0.020
925 H24 C24 single 1.083 0.020
925 C25 C26 single 1.390 0.020
925 H25 C25 single 1.083 0.020
925 C26 C27 double 1.390 0.020
925 H27 C27 single 1.083 0.020
925 H28 C28 single 1.059 0.020
925 H28A C28 single 1.059 0.020
925 H28B C28 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
925 O2 C9 N2 123.000 3.000
925 O2 C9 C10 120.500 3.000
925 N2 C9 C10 120.000 3.000
925 C9 N2 HN2 120.000 3.000
925 C9 N2 C4 121.500 3.000
925 HN2 N2 C4 118.500 3.000
925 N2 C4 H4 108.550 3.000
925 N2 C4 C5 110.000 3.000
925 N2 C4 C3 110.000 3.000
925 H4 C4 C5 108.340 3.000
925 H4 C4 C3 108.340 3.000
925 C5 C4 C3 109.470 3.000
925 C4 C5 H5 109.470 3.000
925 C4 C5 H5A 109.470 3.000
925 C4 C5 C6 111.000 3.000
925 H5 C5 H5A 107.900 3.000
925 H5 C5 C6 109.470 3.000
925 H5A C5 C6 109.470 3.000
925 C5 C6 C7 111.000 3.000
925 C5 C6 C8 111.000 3.000
925 C5 C6 N1 109.500 3.000
925 C7 C6 C8 111.000 3.000
925 C7 C6 N1 109.500 3.000
925 C8 C6 N1 109.500 3.000
925 C6 C7 H7B 109.470 3.000
925 C6 C7 H7A 109.470 3.000
925 C6 C7 H7 109.470 3.000
925 H7B C7 H7A 109.470 3.000
925 H7B C7 H7 109.470 3.000
925 H7A C7 H7 109.470 3.000
925 C6 C8 H8B 109.470 3.000
925 C6 C8 H8A 109.470 3.000
925 C6 C8 H8 109.470 3.000
925 H8B C8 H8A 109.470 3.000
925 H8B C8 H8 109.470 3.000
925 H8A C8 H8 109.470 3.000
925 C6 N1 O1 109.500 3.000
925 C6 N1 C2 109.500 3.000
925 O1 N1 C2 109.500 3.000
925 N1 O1 HO1 109.470 3.000
925 C4 C3 H3 109.470 3.000
925 C4 C3 H3A 109.470 3.000
925 C4 C3 C2 111.000 3.000
925 H3 C3 H3A 107.900 3.000
925 H3 C3 C2 109.470 3.000
925 H3A C3 C2 109.470 3.000
925 C3 C2 C28 111.000 3.000
925 C3 C2 C1 111.000 3.000
925 C3 C2 N1 109.500 3.000
925 C28 C2 C1 111.000 3.000
925 C28 C2 N1 109.500 3.000
925 C1 C2 N1 109.500 3.000
925 C2 C28 H28B 109.470 3.000
925 C2 C28 H28A 109.470 3.000
925 C2 C28 H28 109.470 3.000
925 H28B C28 H28A 109.470 3.000
925 H28B C28 H28 109.470 3.000
925 H28A C28 H28 109.470 3.000
925 C2 C1 H1B 109.470 3.000
925 C2 C1 H1A 109.470 3.000
925 C2 C1 H1 109.470 3.000
925 H1B C1 H1A 109.470 3.000
925 H1B C1 H1 109.470 3.000
925 H1A C1 H1 109.470 3.000
925 C9 C10 C15 120.000 3.000
925 C9 C10 C11 120.000 3.000
925 C15 C10 C11 120.000 3.000
925 C10 C15 H15 120.000 3.000
925 C10 C15 C14 120.000 3.000
925 H15 C15 C14 120.000 3.000
925 C15 C14 C13 120.000 3.000
925 C15 C14 C16 120.000 3.000
925 C13 C14 C16 120.000 3.000
925 C14 C13 H13 120.000 3.000
925 C14 C13 C12 120.000 3.000
925 H13 C13 C12 120.000 3.000
925 C13 C12 H12 120.000 3.000
925 C13 C12 C11 120.000 3.000
925 H12 C12 C11 120.000 3.000
925 C12 C11 H11 120.000 3.000
925 C12 C11 C10 120.000 3.000
925 H11 C11 C10 120.000 3.000
925 C14 C16 N5 126.000 3.000
925 C14 C16 C17 126.000 3.000
925 N5 C16 C17 108.000 3.000
925 C16 N5 N4 108.000 3.000
925 C16 C17 H17 126.000 3.000
925 C16 C17 C18 108.000 3.000
925 H17 C17 C18 108.000 3.000
925 C17 C18 N4 108.000 3.000
925 C17 C18 N3 120.000 3.000
925 N4 C18 N3 120.000 3.000
925 C18 N4 C21 120.000 3.000
925 C18 N4 N5 120.000 3.000
925 C21 N4 N5 120.000 3.000
925 N4 C21 C20 120.000 3.000
925 N4 C21 N6 120.000 3.000
925 C20 C21 N6 120.000 3.000
925 C21 C20 H20 120.000 3.000
925 C21 C20 C19 120.000 3.000
925 H20 C20 C19 120.000 3.000
925 C20 C19 H19 120.000 3.000
925 C20 C19 N3 120.000 3.000
925 H19 C19 N3 120.000 3.000
925 C19 N3 C18 120.000 3.000
925 C21 N6 HN6 120.000 3.000
925 C21 N6 C22 120.000 3.000
925 HN6 N6 C22 120.000 3.000
925 N6 C22 C27 120.000 3.000
925 N6 C22 C23 120.000 3.000
925 C27 C22 C23 120.000 3.000
925 C22 C27 H27 120.000 3.000
925 C22 C27 C26 120.000 3.000
925 H27 C27 C26 120.000 3.000
925 C27 C26 O3 120.000 3.000
925 C27 C26 C25 120.000 3.000
925 O3 C26 C25 120.000 3.000
925 C26 O3 HO3 109.470 3.000
925 C26 C25 H25 120.000 3.000
925 C26 C25 C24 120.000 3.000
925 H25 C25 C24 120.000 3.000
925 C25 C24 H24 120.000 3.000
925 C25 C24 C23 120.000 3.000
925 H24 C24 C23 120.000 3.000
925 C24 C23 H23 120.000 3.000
925 C24 C23 C22 120.000 3.000
925 H23 C23 C22 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
925 CONST_1 O2 C9 N2 C4 0.000 0.000 0
925 var_1 C9 N2 C4 C3 155.025 20.000 3
925 var_2 N2 C4 C5 C6 180.000 20.000 3
925 var_3 C4 C5 C6 N1 60.000 20.000 1
925 var_4 C5 C6 C7 H7 -174.447 20.000 1
925 var_5 C5 C6 C8 H8 -62.377 20.000 1
925 var_6 C5 C6 N1 O1 180.000 20.000 1
925 var_7 C6 N1 C2 C3 30.000 20.000 1
925 var_8 C6 N1 O1 HO1 -40.995 20.000 1
925 var_9 N2 C4 C3 C2 180.000 20.000 3
925 var_10 C4 C3 C2 C1 180.000 20.000 1
925 var_11 C3 C2 C28 H28 176.356 20.000 1
925 var_12 C3 C2 C1 H1 -177.676 20.000 1
925 var_13 O2 C9 C10 C15 -0.221 20.000 1
925 CONST_2 C9 C10 C11 C12 180.000 0.000 0
925 CONST_3 C9 C10 C15 C14 180.000 0.000 0
925 CONST_4 C10 C15 C14 C16 180.000 0.000 0
925 CONST_5 C15 C14 C13 C12 0.000 0.000 0
925 CONST_6 C14 C13 C12 C11 0.000 0.000 0
925 CONST_7 C13 C12 C11 C10 0.000 0.000 0
925 var_14 C15 C14 C16 C17 -174.697 20.000 1
925 CONST_8 C14 C16 N5 N4 180.000 0.000 0
925 CONST_9 C14 C16 C17 C18 180.000 0.000 0
925 CONST_10 C16 C17 C18 N4 0.000 0.000 0
925 CONST_11 C17 C18 N4 C21 180.000 0.000 0
925 CONST_12 C18 N4 N5 C16 0.000 0.000 0
925 CONST_13 C18 N4 C21 N6 180.000 0.000 0
925 CONST_14 N4 C21 C20 C19 0.000 0.000 0
925 CONST_15 C21 C20 C19 N3 0.000 0.000 0
925 CONST_16 C20 C19 N3 C18 0.000 0.000 0
925 CONST_17 C19 N3 C18 C17 180.000 0.000 0
925 var_15 N4 C21 N6 C22 -58.420 20.000 1
925 var_16 C21 N6 C22 C27 -7.921 20.000 1
925 CONST_18 N6 C22 C23 C24 180.000 0.000 0
925 CONST_19 N6 C22 C27 C26 180.000 0.000 0
925 CONST_20 C22 C27 C26 C25 0.000 0.000 0
925 var_17 C27 C26 O3 HO3 -89.737 20.000 1
925 CONST_21 C27 C26 C25 C24 0.000 0.000 0
925 CONST_22 C26 C25 C24 C23 0.000 0.000 0
925 CONST_23 C25 C24 C23 C22 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
925 chir_01 N1 O1 C2 C6 negativ
925 chir_02 C2 C1 N1 C3 negativ
925 chir_03 C4 N2 C3 C5 negativ
925 chir_04 C6 N1 C5 C7 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
925 plan-1 N2 0.020
925 plan-1 C4 0.020
925 plan-1 C9 0.020
925 plan-1 HN2 0.020
925 plan-2 N3 0.020
925 plan-2 C18 0.020
925 plan-2 C19 0.020
925 plan-2 C20 0.020
925 plan-2 C21 0.020
925 plan-2 N4 0.020
925 plan-2 C17 0.020
925 plan-2 H19 0.020
925 plan-2 H20 0.020
925 plan-2 N6 0.020
925 plan-2 N5 0.020
925 plan-2 C16 0.020
925 plan-2 C14 0.020
925 plan-2 H17 0.020
925 plan-2 HN6 0.020
925 plan-3 N6 0.020
925 plan-3 C21 0.020
925 plan-3 C22 0.020
925 plan-3 HN6 0.020
925 plan-4 C9 0.020
925 plan-4 N2 0.020
925 plan-4 O2 0.020
925 plan-4 C10 0.020
925 plan-4 HN2 0.020
925 plan-5 C10 0.020
925 plan-5 C9 0.020
925 plan-5 C11 0.020
925 plan-5 C15 0.020
925 plan-5 C12 0.020
925 plan-5 C13 0.020
925 plan-5 C14 0.020
925 plan-5 H11 0.020
925 plan-5 H12 0.020
925 plan-5 H13 0.020
925 plan-5 C16 0.020
925 plan-5 H15 0.020
925 plan-6 C22 0.020
925 plan-6 N6 0.020
925 plan-6 C23 0.020
925 plan-6 C27 0.020
925 plan-6 C24 0.020
925 plan-6 C25 0.020
925 plan-6 C26 0.020
925 plan-6 H23 0.020
925 plan-6 H24 0.020
925 plan-6 H25 0.020
925 plan-6 O3 0.020
925 plan-6 H27 0.020
925 plan-6 HN6 0.020
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