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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
U19 U19 '5-IMINO-4-(2-TRIFLUOROMETHYL-PHENYLA' non-polymer 26 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_U19
#
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
U19 F2 F F 0.000 0.000 0.000 0.000
U19 C7 C CT 0.000 -0.121 0.462 -1.315
U19 F3 F F 0.000 -0.793 -0.494 -2.085
U19 F1 F F 0.000 1.151 0.683 -1.853
U19 C3 C CR6 0.000 -0.901 1.752 -1.324
U19 C1 C CR6 0.000 -2.214 1.781 -0.844
U19 C4 C CR16 0.000 -2.929 2.983 -0.856
U19 H4 H H 0.000 -3.945 3.014 -0.480
U19 C5 C CR16 0.000 -2.337 4.128 -1.346
U19 H5 H H 0.000 -2.889 5.060 -1.356
U19 C2 C CR16 0.000 -1.040 4.089 -1.826
U19 H2 H H 0.000 -0.581 4.991 -2.211
U19 C6 C CR16 0.000 -0.326 2.904 -1.817
U19 H6 H H 0.000 0.688 2.882 -2.198
U19 N1 N N 0.000 -2.792 0.643 -0.359
U19 N2 N N 0.000 -4.002 0.675 0.088
U19 C8 C CR5 0.000 -4.573 -0.448 0.567
U19 C9 C CR5 0.000 -5.947 -0.611 1.122
U19 N4 N N 0.000 -6.861 0.304 1.251
U19 HN42 H H 0.000 -7.695 0.065 1.620
U19 N3 N NRD5 0.000 -6.040 -1.939 1.467
U19 N6 N NRD5 0.000 -4.946 -2.546 1.191
U19 C10 C CR5 0.000 -4.016 -1.719 0.655
U19 N5 N NH2 0.000 -2.741 -2.077 0.259
U19 HN52 H H 0.000 -2.419 -3.034 0.361
U19 HN51 H H 0.000 -2.112 -1.387 -0.139
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
U19 F2 n/a C7 START
U19 C7 F2 C3 .
U19 F3 C7 . .
U19 F1 C7 . .
U19 C3 C7 C1 .
U19 C1 C3 N1 .
U19 C4 C1 C5 .
U19 H4 C4 . .
U19 C5 C4 C2 .
U19 H5 C5 . .
U19 C2 C5 C6 .
U19 H2 C2 . .
U19 C6 C2 H6 .
U19 H6 C6 . .
U19 N1 C1 N2 .
U19 N2 N1 C8 .
U19 C8 N2 C9 .
U19 C9 C8 N3 .
U19 N4 C9 HN42 .
U19 HN42 N4 . .
U19 N3 C9 N6 .
U19 N6 N3 C10 .
U19 C10 N6 N5 .
U19 N5 C10 HN51 .
U19 HN52 N5 . .
U19 HN51 N5 . END
U19 C3 C6 . ADD
U19 C8 C10 . 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
U19 F3 C7 single 1.320 0.020
U19 F1 C7 single 1.320 0.020
U19 C7 F2 single 1.320 0.020
U19 C3 C7 single 1.500 0.020
U19 C3 C6 double 1.390 0.020
U19 C1 C3 single 1.487 0.020
U19 C6 C2 single 1.390 0.020
U19 H6 C6 single 1.083 0.020
U19 C2 C5 double 1.390 0.020
U19 H2 C2 single 1.083 0.020
U19 C4 C1 double 1.390 0.020
U19 N1 C1 single 1.400 0.020
U19 C5 C4 single 1.390 0.020
U19 H4 C4 single 1.083 0.020
U19 H5 C5 single 1.083 0.020
U19 N2 N1 double 1.240 0.020
U19 C8 N2 single 1.365 0.020
U19 C8 C10 double 1.490 0.020
U19 C9 C8 single 1.490 0.020
U19 N5 C10 single 1.355 0.020
U19 C10 N6 single 1.350 0.020
U19 HN51 N5 single 1.010 0.020
U19 HN52 N5 single 1.010 0.020
U19 N6 N3 double 1.404 0.020
U19 N3 C9 single 1.350 0.020
U19 N4 C9 double 1.365 0.020
U19 HN42 N4 single 0.954 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
U19 F2 C7 F3 109.470 3.000
U19 F2 C7 F1 109.470 3.000
U19 F2 C7 C3 109.470 3.000
U19 F3 C7 F1 109.470 3.000
U19 F3 C7 C3 109.470 3.000
U19 F1 C7 C3 109.470 3.000
U19 C7 C3 C1 120.000 3.000
U19 C7 C3 C6 120.000 3.000
U19 C1 C3 C6 120.000 3.000
U19 C3 C1 C4 120.000 3.000
U19 C3 C1 N1 120.000 3.000
U19 C4 C1 N1 120.000 3.000
U19 C1 C4 H4 120.000 3.000
U19 C1 C4 C5 120.000 3.000
U19 H4 C4 C5 120.000 3.000
U19 C4 C5 H5 120.000 3.000
U19 C4 C5 C2 120.000 3.000
U19 H5 C5 C2 120.000 3.000
U19 C5 C2 H2 120.000 3.000
U19 C5 C2 C6 120.000 3.000
U19 H2 C2 C6 120.000 3.000
U19 C2 C6 H6 120.000 3.000
U19 C2 C6 C3 120.000 3.000
U19 H6 C6 C3 120.000 3.000
U19 C1 N1 N2 120.000 3.000
U19 N1 N2 C8 120.000 3.000
U19 N2 C8 C9 108.000 3.000
U19 N2 C8 C10 108.000 3.000
U19 C9 C8 C10 108.000 3.000
U19 C8 C9 N4 108.000 3.000
U19 C8 C9 N3 108.000 3.000
U19 N4 C9 N3 108.000 3.000
U19 C9 N4 HN42 120.000 3.000
U19 C9 N3 N6 108.000 3.000
U19 N3 N6 C10 108.000 3.000
U19 N6 C10 N5 108.000 3.000
U19 N6 C10 C8 108.000 3.000
U19 N5 C10 C8 108.000 3.000
U19 C10 N5 HN52 120.000 3.000
U19 C10 N5 HN51 120.000 3.000
U19 HN52 N5 HN51 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
U19 var_1 F2 C7 C3 C1 -60.518 20.000 1
U19 CONST_1 C7 C3 C6 C2 180.000 0.000 0
U19 CONST_2 C7 C3 C1 N1 0.000 0.000 0
U19 CONST_3 C3 C1 C4 C5 0.000 0.000 0
U19 CONST_4 C1 C4 C5 C2 0.000 0.000 0
U19 CONST_5 C4 C5 C2 C6 0.000 0.000 0
U19 CONST_6 C5 C2 C6 C3 0.000 0.000 0
U19 var_2 C3 C1 N1 N2 179.712 20.000 1
U19 CONST_7 C1 N1 N2 C8 -179.999 0.000 0
U19 var_3 N1 N2 C8 C9 -179.989 20.000 1
U19 CONST_8 N2 C8 C10 N6 180.000 0.000 0
U19 CONST_9 N2 C8 C9 N3 180.000 0.000 0
U19 CONST_10 C8 C9 N4 HN42 -179.972 0.000 0
U19 CONST_11 C8 C9 N3 N6 0.000 0.000 0
U19 CONST_12 C9 N3 N6 C10 0.000 0.000 0
U19 CONST_13 N3 N6 C10 N5 180.000 0.000 0
U19 CONST_14 N6 C10 N5 HN51 179.674 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
U19 chir_01 C7 F3 F1 F2 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
U19 plan-1 C3 0.020
U19 plan-1 C7 0.020
U19 plan-1 C6 0.020
U19 plan-1 C1 0.020
U19 plan-1 C2 0.020
U19 plan-1 C4 0.020
U19 plan-1 C5 0.020
U19 plan-1 H6 0.020
U19 plan-1 H2 0.020
U19 plan-1 N1 0.020
U19 plan-1 H4 0.020
U19 plan-1 H5 0.020
U19 plan-2 N1 0.020
U19 plan-2 C1 0.020
U19 plan-2 N2 0.020
U19 plan-2 C8 0.020
U19 plan-3 C8 0.020
U19 plan-3 N2 0.020
U19 plan-3 C10 0.020
U19 plan-3 C9 0.020
U19 plan-3 N6 0.020
U19 plan-3 N3 0.020
U19 plan-3 N5 0.020
U19 plan-3 N4 0.020
U19 plan-3 HN42 0.020
U19 plan-3 HN52 0.020
U19 plan-3 HN51 0.020
U19 plan-4 N5 0.020
U19 plan-4 C10 0.020
U19 plan-4 HN51 0.020
U19 plan-4 HN52 0.020
# ------------------------------------------------------
|
