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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
A28 A28 'N-(6,7-difluoro-5-phenyl-1H-indazol-' non-polymer 38 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A28
#
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
A28 O21 O O 0.000 0.000 0.000 0.000
A28 C19 C C 0.000 -0.711 0.983 -0.021
A28 C20 C CH2 0.000 -0.094 2.358 -0.053
A28 H20 H H 0.000 -0.415 2.921 0.826
A28 H20A H H 0.000 -0.416 2.880 -0.956
A28 C22 C CH2 0.000 1.432 2.233 -0.051
A28 H22 H H 0.000 1.751 1.669 -0.930
A28 H22A H H 0.000 1.752 1.709 0.852
A28 C23 C CH3 0.000 2.058 3.628 -0.082
A28 H23B H H 0.000 1.749 4.177 0.770
A28 H23A H H 0.000 3.115 3.545 -0.081
A28 H23 H H 0.000 1.748 4.138 -0.958
A28 N18 N NH1 0.000 -2.051 0.846 -0.017
A28 HN18 H H 0.000 -2.643 1.664 -0.035
A28 C7 C CR5 0.000 -2.624 -0.430 0.012
A28 N6 N NRD5 0.000 -1.977 -1.565 0.036
A28 C8 C CR56 0.000 -4.057 -0.735 0.015
A28 C9 C CR56 0.000 -4.161 -2.139 0.046
A28 N5 N NR15 0.000 -2.882 -2.632 0.062
A28 HN5 H H 0.000 -2.624 -3.639 0.088
A28 C3 C CR6 0.000 -5.422 -2.738 0.058
A28 F17 F F 0.000 -5.528 -4.085 0.093
A28 C2 C CR6 0.000 -6.556 -1.958 0.035
A28 F16 F F 0.000 -7.773 -2.543 0.047
A28 C4 C CR16 0.000 -5.210 0.050 -0.014
A28 H4 H H 0.000 -5.133 1.130 -0.047
A28 C1 C CR6 0.000 -6.456 -0.560 0.000
A28 C10 C CR6 0.000 -7.685 0.269 -0.031
A28 C15 C CR16 0.000 -7.839 1.327 0.864
A28 H15 H H 0.000 -7.061 1.543 1.586
A28 C14 C CR16 0.000 -8.982 2.098 0.828
A28 H14 H H 0.000 -9.098 2.925 1.517
A28 C13 C CR16 0.000 -9.981 1.816 -0.088
A28 H13 H H 0.000 -10.878 2.422 -0.110
A28 C12 C CR16 0.000 -9.837 0.765 -0.974
A28 H12 H H 0.000 -10.622 0.549 -1.688
A28 C11 C CR16 0.000 -8.695 -0.010 -0.950
A28 H11 H H 0.000 -8.583 -0.833 -1.645
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
A28 O21 n/a C19 START
A28 C19 O21 N18 .
A28 C20 C19 C22 .
A28 H20 C20 . .
A28 H20A C20 . .
A28 C22 C20 C23 .
A28 H22 C22 . .
A28 H22A C22 . .
A28 C23 C22 H23 .
A28 H23B C23 . .
A28 H23A C23 . .
A28 H23 C23 . .
A28 N18 C19 C7 .
A28 HN18 N18 . .
A28 C7 N18 C8 .
A28 N6 C7 . .
A28 C8 C7 C4 .
A28 C9 C8 C3 .
A28 N5 C9 HN5 .
A28 HN5 N5 . .
A28 C3 C9 C2 .
A28 F17 C3 . .
A28 C2 C3 F16 .
A28 F16 C2 . .
A28 C4 C8 C1 .
A28 H4 C4 . .
A28 C1 C4 C10 .
A28 C10 C1 C15 .
A28 C15 C10 C14 .
A28 H15 C15 . .
A28 C14 C15 C13 .
A28 H14 C14 . .
A28 C13 C14 C12 .
A28 H13 C13 . .
A28 C12 C13 C11 .
A28 H12 C12 . .
A28 C11 C12 H11 .
A28 H11 C11 . END
A28 C1 C2 . ADD
A28 N5 N6 . ADD
A28 C10 C11 . 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
A28 C1 C2 double 1.487 0.020
A28 C1 C4 single 1.390 0.020
A28 C10 C1 single 1.487 0.020
A28 C2 C3 single 1.487 0.020
A28 F16 C2 single 1.345 0.020
A28 F17 C3 single 1.345 0.020
A28 C3 C9 double 1.490 0.020
A28 C4 C8 double 1.390 0.020
A28 H4 C4 single 1.083 0.020
A28 N5 N6 single 1.402 0.020
A28 N5 C9 single 1.340 0.020
A28 N6 C7 double 1.350 0.020
A28 C8 C7 single 1.490 0.020
A28 C7 N18 single 1.350 0.020
A28 C9 C8 single 1.490 0.020
A28 C10 C11 double 1.390 0.020
A28 C15 C10 single 1.390 0.020
A28 C11 C12 single 1.390 0.020
A28 H11 C11 single 1.083 0.020
A28 C12 C13 double 1.390 0.020
A28 H12 C12 single 1.083 0.020
A28 C13 C14 single 1.390 0.020
A28 H13 C13 single 1.083 0.020
A28 C14 C15 double 1.390 0.020
A28 H14 C14 single 1.083 0.020
A28 H15 C15 single 1.083 0.020
A28 N18 C19 single 1.330 0.020
A28 HN18 N18 single 1.010 0.020
A28 C20 C19 single 1.510 0.020
A28 C19 O21 double 1.220 0.020
A28 C22 C20 single 1.524 0.020
A28 H20 C20 single 1.092 0.020
A28 H20A C20 single 1.092 0.020
A28 C23 C22 single 1.513 0.020
A28 H22 C22 single 1.092 0.020
A28 H22A C22 single 1.092 0.020
A28 H23 C23 single 1.059 0.020
A28 H23A C23 single 1.059 0.020
A28 H23B C23 single 1.059 0.020
A28 HN5 N5 single 1.040 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
A28 O21 C19 C20 120.500 3.000
A28 O21 C19 N18 123.000 3.000
A28 C20 C19 N18 116.500 3.000
A28 C19 C20 H20 109.470 3.000
A28 C19 C20 H20A 109.470 3.000
A28 C19 C20 C22 109.470 3.000
A28 H20 C20 H20A 107.900 3.000
A28 H20 C20 C22 109.470 3.000
A28 H20A C20 C22 109.470 3.000
A28 C20 C22 H22 109.470 3.000
A28 C20 C22 H22A 109.470 3.000
A28 C20 C22 C23 111.000 3.000
A28 H22 C22 H22A 107.900 3.000
A28 H22 C22 C23 109.470 3.000
A28 H22A C22 C23 109.470 3.000
A28 C22 C23 H23B 109.470 3.000
A28 C22 C23 H23A 109.470 3.000
A28 C22 C23 H23 109.470 3.000
A28 H23B C23 H23A 109.470 3.000
A28 H23B C23 H23 109.470 3.000
A28 H23A C23 H23 109.470 3.000
A28 C19 N18 HN18 120.000 3.000
A28 C19 N18 C7 120.000 3.000
A28 HN18 N18 C7 120.000 3.000
A28 N18 C7 N6 108.000 3.000
A28 N18 C7 C8 108.000 3.000
A28 N6 C7 C8 108.000 3.000
A28 C7 N6 N5 108.000 3.000
A28 C7 C8 C9 108.000 3.000
A28 C7 C8 C4 126.000 3.000
A28 C9 C8 C4 120.000 3.000
A28 C8 C9 N5 108.000 3.000
A28 C8 C9 C3 120.000 3.000
A28 N5 C9 C3 132.000 3.000
A28 C9 N5 HN5 126.000 3.000
A28 C9 N5 N6 108.000 3.000
A28 HN5 N5 N6 108.000 3.000
A28 C9 C3 F17 120.000 3.000
A28 C9 C3 C2 120.000 3.000
A28 F17 C3 C2 120.000 3.000
A28 C3 C2 F16 120.000 3.000
A28 C3 C2 C1 120.000 3.000
A28 F16 C2 C1 120.000 3.000
A28 C8 C4 H4 120.000 3.000
A28 C8 C4 C1 120.000 3.000
A28 H4 C4 C1 120.000 3.000
A28 C4 C1 C10 120.000 3.000
A28 C4 C1 C2 120.000 3.000
A28 C10 C1 C2 120.000 3.000
A28 C1 C10 C15 120.000 3.000
A28 C1 C10 C11 120.000 3.000
A28 C15 C10 C11 120.000 3.000
A28 C10 C15 H15 120.000 3.000
A28 C10 C15 C14 120.000 3.000
A28 H15 C15 C14 120.000 3.000
A28 C15 C14 H14 120.000 3.000
A28 C15 C14 C13 120.000 3.000
A28 H14 C14 C13 120.000 3.000
A28 C14 C13 H13 120.000 3.000
A28 C14 C13 C12 120.000 3.000
A28 H13 C13 C12 120.000 3.000
A28 C13 C12 H12 120.000 3.000
A28 C13 C12 C11 120.000 3.000
A28 H12 C12 C11 120.000 3.000
A28 C12 C11 H11 120.000 3.000
A28 C12 C11 C10 120.000 3.000
A28 H11 C11 C10 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
A28 var_1 O21 C19 C20 C22 -0.049 20.000 3
A28 var_2 C19 C20 C22 C23 -179.978 20.000 3
A28 var_3 C20 C22 C23 H23 -60.000 20.000 3
A28 CONST_1 O21 C19 N18 C7 0.000 0.000 0
A28 var_4 C19 N18 C7 C8 -179.778 20.000 1
A28 CONST_2 N18 C7 N6 N5 180.000 0.000 0
A28 CONST_3 N18 C7 C8 C4 0.000 0.000 0
A28 CONST_4 C7 C8 C9 C3 180.000 0.000 0
A28 CONST_5 C8 C9 N5 N6 0.000 0.000 0
A28 CONST_6 C9 N5 N6 C7 0.000 0.000 0
A28 CONST_7 C8 C9 C3 C2 0.000 0.000 0
A28 CONST_8 C9 C3 C2 F16 180.000 0.000 0
A28 CONST_9 C7 C8 C4 C1 180.000 0.000 0
A28 CONST_10 C8 C4 C1 C10 180.000 0.000 0
A28 CONST_11 C4 C1 C2 C3 0.000 0.000 0
A28 CONST_12 C4 C1 C10 C15 0.000 0.000 0
A28 CONST_13 C1 C10 C11 C12 180.000 0.000 0
A28 CONST_14 C1 C10 C15 C14 180.000 0.000 0
A28 CONST_15 C10 C15 C14 C13 0.000 0.000 0
A28 CONST_16 C15 C14 C13 C12 0.000 0.000 0
A28 CONST_17 C14 C13 C12 C11 0.000 0.000 0
A28 CONST_18 C13 C12 C11 C10 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
A28 plan-1 C1 0.020
A28 plan-1 C2 0.020
A28 plan-1 C4 0.020
A28 plan-1 C10 0.020
A28 plan-1 C3 0.020
A28 plan-1 F16 0.020
A28 plan-1 C9 0.020
A28 plan-1 F17 0.020
A28 plan-1 C8 0.020
A28 plan-1 H4 0.020
A28 plan-1 N5 0.020
A28 plan-1 N6 0.020
A28 plan-1 HN5 0.020
A28 plan-1 C7 0.020
A28 plan-1 N18 0.020
A28 plan-1 HN18 0.020
A28 plan-2 C10 0.020
A28 plan-2 C1 0.020
A28 plan-2 C11 0.020
A28 plan-2 C15 0.020
A28 plan-2 C12 0.020
A28 plan-2 C13 0.020
A28 plan-2 C14 0.020
A28 plan-2 H11 0.020
A28 plan-2 H12 0.020
A28 plan-2 H13 0.020
A28 plan-2 H14 0.020
A28 plan-2 H15 0.020
A28 plan-3 N18 0.020
A28 plan-3 C7 0.020
A28 plan-3 C19 0.020
A28 plan-3 HN18 0.020
A28 plan-4 C19 0.020
A28 plan-4 N18 0.020
A28 plan-4 C20 0.020
A28 plan-4 O21 0.020
A28 plan-4 HN18 0.020
# ------------------------------------------------------
|
