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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
A26 A26 '2-CYANO-3-HYDROXY-N-(4-TRIFLUOROMETH' non-polymer 30 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_A26
#
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
A26 N26 N NS 0.000 0.000 0.000 0.000
A26 C18 C CSP 0.000 -0.684 -0.300 -0.856
A26 C17 C CH1 0.000 -1.569 -0.687 -1.966
A26 H17 H H 0.000 -2.612 -0.692 -1.618
A26 C19 C CH1 0.000 -1.190 -2.085 -2.457
A26 H19 H H 0.000 -0.147 -2.080 -2.805
A26 C21 C CH3 0.000 -1.340 -3.087 -1.310
A26 H213 H H 0.000 -0.702 -2.809 -0.510
A26 H212 H H 0.000 -2.344 -3.092 -0.973
A26 H211 H H 0.000 -1.077 -4.056 -1.648
A26 O20 O OH1 0.000 -2.049 -2.462 -3.534
A26 HO20 H H 0.000 -2.966 -2.466 -3.227
A26 C16 C C 0.000 -1.420 0.299 -3.095
A26 O25 O O 0.000 -1.049 -0.078 -4.185
A26 N15 N NH1 0.000 -1.702 1.601 -2.893
A26 HN11 H H 0.000 -1.931 1.930 -1.967
A26 C6 C CR6 0.000 -1.678 2.497 -3.968
A26 C1 C CR16 0.000 -2.130 2.097 -5.217
A26 H11 H H 0.000 -2.504 1.091 -5.362
A26 C5 C CR16 0.000 -1.206 3.790 -3.785
A26 H51 H H 0.000 -0.861 4.108 -2.808
A26 C4 C CR16 0.000 -1.176 4.670 -4.849
A26 H41 H H 0.000 -0.799 5.675 -4.709
A26 C3 C CR6 0.000 -1.629 4.268 -6.092
A26 C2 C CR16 0.000 -2.104 2.983 -6.276
A26 H21 H H 0.000 -2.456 2.671 -7.252
A26 C11 C CT 0.000 -1.603 5.233 -7.248
A26 F12 F F 0.000 -1.084 6.459 -6.822
A26 F13 F F 0.000 -0.796 4.716 -8.269
A26 F14 F F 0.000 -2.902 5.419 -7.731
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
A26 N26 n/a C18 START
A26 C18 N26 C17 .
A26 C17 C18 C16 .
A26 H17 C17 . .
A26 C19 C17 O20 .
A26 H19 C19 . .
A26 C21 C19 H211 .
A26 H213 C21 . .
A26 H212 C21 . .
A26 H211 C21 . .
A26 O20 C19 HO20 .
A26 HO20 O20 . .
A26 C16 C17 N15 .
A26 O25 C16 . .
A26 N15 C16 C6 .
A26 HN11 N15 . .
A26 C6 N15 C5 .
A26 C1 C6 H11 .
A26 H11 C1 . .
A26 C5 C6 C4 .
A26 H51 C5 . .
A26 C4 C5 C3 .
A26 H41 C4 . .
A26 C3 C4 C11 .
A26 C2 C3 H21 .
A26 H21 C2 . .
A26 C11 C3 F14 .
A26 F12 C11 . .
A26 F13 C11 . .
A26 F14 C11 . END
A26 C1 C2 . 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
A26 C1 C2 double 1.390 0.020
A26 C1 C6 single 1.390 0.020
A26 H11 C1 single 1.083 0.020
A26 C2 C3 single 1.390 0.020
A26 H21 C2 single 1.083 0.020
A26 C3 C4 double 1.390 0.020
A26 C11 C3 single 1.500 0.020
A26 C4 C5 single 1.390 0.020
A26 H41 C4 single 1.083 0.020
A26 C5 C6 double 1.390 0.020
A26 H51 C5 single 1.083 0.020
A26 C6 N15 single 1.350 0.020
A26 F12 C11 single 1.320 0.020
A26 F13 C11 single 1.320 0.020
A26 F14 C11 single 1.320 0.020
A26 N15 C16 single 1.330 0.020
A26 HN11 N15 single 1.010 0.020
A26 C16 C17 single 1.500 0.020
A26 O25 C16 double 1.220 0.020
A26 C17 C18 single 1.470 0.020
A26 C19 C17 single 1.524 0.020
A26 H17 C17 single 1.099 0.020
A26 C18 N26 triple 1.158 0.020
A26 O20 C19 single 1.432 0.020
A26 C21 C19 single 1.524 0.020
A26 H19 C19 single 1.099 0.020
A26 HO20 O20 single 0.967 0.020
A26 H211 C21 single 1.059 0.020
A26 H212 C21 single 1.059 0.020
A26 H213 C21 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
A26 N26 C18 C17 180.000 3.000
A26 C18 C17 H17 109.500 3.000
A26 C18 C17 C19 109.500 3.000
A26 C18 C17 C16 109.500 3.000
A26 H17 C17 C19 108.340 3.000
A26 H17 C17 C16 108.810 3.000
A26 C19 C17 C16 109.470 3.000
A26 C17 C19 H19 108.340 3.000
A26 C17 C19 C21 111.000 3.000
A26 C17 C19 O20 109.470 3.000
A26 H19 C19 C21 108.340 3.000
A26 H19 C19 O20 109.470 3.000
A26 C21 C19 O20 109.470 3.000
A26 C19 C21 H213 109.470 3.000
A26 C19 C21 H212 109.470 3.000
A26 C19 C21 H211 109.470 3.000
A26 H213 C21 H212 109.470 3.000
A26 H213 C21 H211 109.470 3.000
A26 H212 C21 H211 109.470 3.000
A26 C19 O20 HO20 109.470 3.000
A26 C17 C16 O25 120.500 3.000
A26 C17 C16 N15 116.500 3.000
A26 O25 C16 N15 123.000 3.000
A26 C16 N15 HN11 120.000 3.000
A26 C16 N15 C6 120.000 3.000
A26 HN11 N15 C6 120.000 3.000
A26 N15 C6 C1 120.000 3.000
A26 N15 C6 C5 120.000 3.000
A26 C1 C6 C5 120.000 3.000
A26 C6 C1 H11 120.000 3.000
A26 C6 C1 C2 120.000 3.000
A26 H11 C1 C2 120.000 3.000
A26 C6 C5 H51 120.000 3.000
A26 C6 C5 C4 120.000 3.000
A26 H51 C5 C4 120.000 3.000
A26 C5 C4 H41 120.000 3.000
A26 C5 C4 C3 120.000 3.000
A26 H41 C4 C3 120.000 3.000
A26 C4 C3 C2 120.000 3.000
A26 C4 C3 C11 120.000 3.000
A26 C2 C3 C11 120.000 3.000
A26 C3 C2 H21 120.000 3.000
A26 C3 C2 C1 120.000 3.000
A26 H21 C2 C1 120.000 3.000
A26 C3 C11 F12 109.470 3.000
A26 C3 C11 F13 109.470 3.000
A26 C3 C11 F14 109.470 3.000
A26 F12 C11 F13 109.470 3.000
A26 F12 C11 F14 109.470 3.000
A26 F13 C11 F14 109.470 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
A26 var_1 N26 C18 C17 C16 13.159 20.000 1
A26 var_2 C18 C17 C19 O20 179.980 20.000 3
A26 var_3 C17 C19 C21 H211 -179.995 20.000 3
A26 var_4 C17 C19 O20 HO20 -60.005 20.000 1
A26 var_5 C18 C17 C16 N15 -60.049 20.000 3
A26 CONST_1 C17 C16 N15 C6 180.000 0.000 0
A26 var_6 C16 N15 C6 C5 -142.923 20.000 1
A26 CONST_2 N15 C6 C1 C2 180.000 0.000 0
A26 CONST_3 C6 C1 C2 C3 0.000 0.000 0
A26 CONST_4 N15 C6 C5 C4 180.000 0.000 0
A26 CONST_5 C6 C5 C4 C3 0.000 0.000 0
A26 CONST_6 C5 C4 C3 C11 180.000 0.000 0
A26 CONST_7 C4 C3 C2 C1 0.000 0.000 0
A26 var_7 C4 C3 C11 F14 -120.078 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
A26 chir_01 C11 C3 F12 F13 negativ
A26 chir_02 C17 C16 C18 C19 positiv
A26 chir_03 C19 C17 O20 C21 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
A26 plan-1 C1 0.020
A26 plan-1 C2 0.020
A26 plan-1 C6 0.020
A26 plan-1 H11 0.020
A26 plan-1 C3 0.020
A26 plan-1 C4 0.020
A26 plan-1 C5 0.020
A26 plan-1 H21 0.020
A26 plan-1 C11 0.020
A26 plan-1 H41 0.020
A26 plan-1 H51 0.020
A26 plan-1 N15 0.020
A26 plan-1 HN11 0.020
A26 plan-2 N15 0.020
A26 plan-2 C6 0.020
A26 plan-2 C16 0.020
A26 plan-2 HN11 0.020
A26 plan-3 C16 0.020
A26 plan-3 N15 0.020
A26 plan-3 C17 0.020
A26 plan-3 O25 0.020
A26 plan-3 HN11 0.020
# ------------------------------------------------------
|
