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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
2T1 2T1 '2-[({4-[2-(trifluoromethyl)phenyl]pi' non-polymer 46 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2T1
#
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
2T1 F2 F F 0.000 0.000 0.000 0.000
2T1 C12 C CT 0.000 -1.394 0.032 -0.120
2T1 F1 F F 0.000 -1.926 -1.197 0.286
2T1 F3 F F 0.000 -1.741 0.272 -1.453
2T1 C4 C CR6 0.000 -1.947 1.131 0.749
2T1 C3 C CR6 0.000 -3.310 1.360 0.791
2T1 C2 C CR16 0.000 -3.818 2.367 1.590
2T1 H2 H H 0.000 -4.885 2.546 1.623
2T1 C1 C CR16 0.000 -2.962 3.147 2.346
2T1 H1 H H 0.000 -3.360 3.934 2.974
2T1 C6 C CR16 0.000 -1.599 2.923 2.299
2T1 H6 H H 0.000 -0.928 3.537 2.887
2T1 C5 C CR16 0.000 -1.092 1.915 1.502
2T1 H5 H H 0.000 -0.024 1.738 1.467
2T1 C7 C CH1 0.000 -4.241 0.510 -0.033
2T1 H7 H H 0.000 -3.655 -0.228 -0.599
2T1 C11 C CH2 0.000 -5.015 1.400 -1.009
2T1 H11 H H 0.000 -4.311 1.933 -1.653
2T1 H11A H H 0.000 -5.613 2.122 -0.449
2T1 C10 C CH2 0.000 -5.936 0.528 -1.868
2T1 H10 H H 0.000 -5.338 -0.133 -2.499
2T1 H10A H H 0.000 -6.562 1.162 -2.499
2T1 N1 N N 0.000 -6.788 -0.277 -0.982
2T1 C9 C CH2 0.000 -6.149 -1.106 0.050
2T1 H9 H H 0.000 -5.568 -1.901 -0.422
2T1 H9A H H 0.000 -6.912 -1.547 0.694
2T1 C8 C CH2 0.000 -5.221 -0.221 0.888
2T1 H8A H H 0.000 -4.665 -0.843 1.592
2T1 H8 H H 0.000 -5.816 0.509 1.440
2T1 C14 C C 0.000 -8.128 -0.261 -1.117
2T1 O1 O O 0.000 -8.650 0.494 -1.914
2T1 N3 N NH1 0.000 -8.891 -1.082 -0.369
2T1 HN3 H H 0.000 -8.466 -1.656 0.345
2T1 C13 C CR6 0.000 -10.266 -1.139 -0.579
2T1 C17 C CR16 0.000 -10.963 0.002 -0.953
2T1 H17 H H 0.000 -10.436 0.939 -1.082
2T1 C18 C CR16 0.000 -12.326 -0.058 -1.161
2T1 H18 H H 0.000 -12.866 0.835 -1.452
2T1 C19 C CR16 0.000 -13.010 -1.253 -0.999
2T1 H19 H H 0.000 -14.079 -1.290 -1.169
2T1 C16 C CR16 0.000 -12.335 -2.394 -0.624
2T1 H16 H H 0.000 -12.874 -3.325 -0.496
2T1 C15 C CR6 0.000 -10.955 -2.351 -0.409
2T1 C21 C C 0.000 -10.228 -3.567 -0.007
2T1 O3 O OC -0.500 -10.858 -4.620 0.238
2T1 O2 O OC -0.500 -8.981 -3.547 0.089
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
2T1 F2 n/a C12 START
2T1 C12 F2 C4 .
2T1 F1 C12 . .
2T1 F3 C12 . .
2T1 C4 C12 C3 .
2T1 C3 C4 C7 .
2T1 C2 C3 C1 .
2T1 H2 C2 . .
2T1 C1 C2 C6 .
2T1 H1 C1 . .
2T1 C6 C1 C5 .
2T1 H6 C6 . .
2T1 C5 C6 H5 .
2T1 H5 C5 . .
2T1 C7 C3 C11 .
2T1 H7 C7 . .
2T1 C11 C7 C10 .
2T1 H11 C11 . .
2T1 H11A C11 . .
2T1 C10 C11 N1 .
2T1 H10 C10 . .
2T1 H10A C10 . .
2T1 N1 C10 C14 .
2T1 C9 N1 C8 .
2T1 H9 C9 . .
2T1 H9A C9 . .
2T1 C8 C9 H8 .
2T1 H8A C8 . .
2T1 H8 C8 . .
2T1 C14 N1 N3 .
2T1 O1 C14 . .
2T1 N3 C14 C13 .
2T1 HN3 N3 . .
2T1 C13 N3 C17 .
2T1 C17 C13 C18 .
2T1 H17 C17 . .
2T1 C18 C17 C19 .
2T1 H18 C18 . .
2T1 C19 C18 C16 .
2T1 H19 C19 . .
2T1 C16 C19 C15 .
2T1 H16 C16 . .
2T1 C15 C16 C21 .
2T1 C21 C15 O2 .
2T1 O3 C21 . .
2T1 O2 C21 . END
2T1 C4 C5 . ADD
2T1 C7 C8 . ADD
2T1 C13 C15 . 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
2T1 C9 N1 single 1.455 0.020
2T1 C14 N1 single 1.330 0.020
2T1 N1 C10 single 1.455 0.020
2T1 C13 N3 single 1.350 0.020
2T1 N3 C14 single 1.330 0.020
2T1 HN3 N3 single 1.010 0.020
2T1 C3 C4 double 1.487 0.020
2T1 C4 C5 single 1.390 0.020
2T1 C4 C12 single 1.500 0.020
2T1 C5 C6 double 1.390 0.020
2T1 H5 C5 single 1.083 0.020
2T1 C6 C1 single 1.390 0.020
2T1 H6 C6 single 1.083 0.020
2T1 C7 C8 single 1.524 0.020
2T1 C7 C3 single 1.480 0.020
2T1 C11 C7 single 1.524 0.020
2T1 H7 C7 single 1.099 0.020
2T1 C8 C9 single 1.524 0.020
2T1 H8 C8 single 1.092 0.020
2T1 H8A C8 single 1.092 0.020
2T1 C10 C11 single 1.524 0.020
2T1 H10 C10 single 1.092 0.020
2T1 H10A C10 single 1.092 0.020
2T1 C13 C15 double 1.487 0.020
2T1 C17 C13 single 1.390 0.020
2T1 C21 C15 single 1.500 0.020
2T1 C15 C16 single 1.390 0.020
2T1 C18 C17 double 1.390 0.020
2T1 H17 C17 single 1.083 0.020
2T1 O2 C21 deloc 1.250 0.020
2T1 O3 C21 deloc 1.250 0.020
2T1 C16 C19 double 1.390 0.020
2T1 H16 C16 single 1.083 0.020
2T1 C19 C18 single 1.390 0.020
2T1 H19 C19 single 1.083 0.020
2T1 H18 C18 single 1.083 0.020
2T1 O1 C14 double 1.220 0.020
2T1 H11 C11 single 1.092 0.020
2T1 H11A C11 single 1.092 0.020
2T1 H9 C9 single 1.092 0.020
2T1 H9A C9 single 1.092 0.020
2T1 C2 C3 single 1.390 0.020
2T1 C1 C2 double 1.390 0.020
2T1 H2 C2 single 1.083 0.020
2T1 H1 C1 single 1.083 0.020
2T1 F1 C12 single 1.320 0.020
2T1 C12 F2 single 1.320 0.020
2T1 F3 C12 single 1.320 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
2T1 F2 C12 F1 109.470 3.000
2T1 F2 C12 F3 109.470 3.000
2T1 F2 C12 C4 109.470 3.000
2T1 F1 C12 F3 109.470 3.000
2T1 F1 C12 C4 109.470 3.000
2T1 F3 C12 C4 109.470 3.000
2T1 C12 C4 C3 120.000 3.000
2T1 C12 C4 C5 120.000 3.000
2T1 C3 C4 C5 120.000 3.000
2T1 C4 C3 C2 120.000 3.000
2T1 C4 C3 C7 120.000 3.000
2T1 C2 C3 C7 120.000 3.000
2T1 C3 C2 H2 120.000 3.000
2T1 C3 C2 C1 120.000 3.000
2T1 H2 C2 C1 120.000 3.000
2T1 C2 C1 H1 120.000 3.000
2T1 C2 C1 C6 120.000 3.000
2T1 H1 C1 C6 120.000 3.000
2T1 C1 C6 H6 120.000 3.000
2T1 C1 C6 C5 120.000 3.000
2T1 H6 C6 C5 120.000 3.000
2T1 C6 C5 H5 120.000 3.000
2T1 C6 C5 C4 120.000 3.000
2T1 H5 C5 C4 120.000 3.000
2T1 C3 C7 H7 109.470 3.000
2T1 C3 C7 C11 109.470 3.000
2T1 C3 C7 C8 109.470 3.000
2T1 H7 C7 C11 108.340 3.000
2T1 H7 C7 C8 108.340 3.000
2T1 C11 C7 C8 109.470 3.000
2T1 C7 C11 H11 109.470 3.000
2T1 C7 C11 H11A 109.470 3.000
2T1 C7 C11 C10 111.000 3.000
2T1 H11 C11 H11A 107.900 3.000
2T1 H11 C11 C10 109.470 3.000
2T1 H11A C11 C10 109.470 3.000
2T1 C11 C10 H10 109.470 3.000
2T1 C11 C10 H10A 109.470 3.000
2T1 C11 C10 N1 105.000 3.000
2T1 H10 C10 H10A 107.900 3.000
2T1 H10 C10 N1 109.470 3.000
2T1 H10A C10 N1 109.470 3.000
2T1 C10 N1 C9 120.000 3.000
2T1 C10 N1 C14 127.000 3.000
2T1 C9 N1 C14 127.000 3.000
2T1 N1 C9 H9 109.470 3.000
2T1 N1 C9 H9A 109.470 3.000
2T1 N1 C9 C8 105.000 3.000
2T1 H9 C9 H9A 107.900 3.000
2T1 H9 C9 C8 109.470 3.000
2T1 H9A C9 C8 109.470 3.000
2T1 C9 C8 H8A 109.470 3.000
2T1 C9 C8 H8 109.470 3.000
2T1 C9 C8 C7 111.000 3.000
2T1 H8A C8 H8 107.900 3.000
2T1 H8A C8 C7 109.470 3.000
2T1 H8 C8 C7 109.470 3.000
2T1 N1 C14 O1 123.000 3.000
2T1 N1 C14 N3 120.000 3.000
2T1 O1 C14 N3 123.000 3.000
2T1 C14 N3 HN3 120.000 3.000
2T1 C14 N3 C13 120.000 3.000
2T1 HN3 N3 C13 120.000 3.000
2T1 N3 C13 C17 120.000 3.000
2T1 N3 C13 C15 120.000 3.000
2T1 C17 C13 C15 120.000 3.000
2T1 C13 C17 H17 120.000 3.000
2T1 C13 C17 C18 120.000 3.000
2T1 H17 C17 C18 120.000 3.000
2T1 C17 C18 H18 120.000 3.000
2T1 C17 C18 C19 120.000 3.000
2T1 H18 C18 C19 120.000 3.000
2T1 C18 C19 H19 120.000 3.000
2T1 C18 C19 C16 120.000 3.000
2T1 H19 C19 C16 120.000 3.000
2T1 C19 C16 H16 120.000 3.000
2T1 C19 C16 C15 120.000 3.000
2T1 H16 C16 C15 120.000 3.000
2T1 C16 C15 C21 120.000 3.000
2T1 C16 C15 C13 120.000 3.000
2T1 C21 C15 C13 120.000 3.000
2T1 C15 C21 O3 120.000 3.000
2T1 C15 C21 O2 120.000 3.000
2T1 O3 C21 O2 123.000 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
2T1 var_1 F2 C12 C4 C3 179.717 20.000 1
2T1 CONST_1 C12 C4 C5 C6 180.000 0.000 0
2T1 CONST_2 C12 C4 C3 C7 0.000 0.000 0
2T1 CONST_3 C4 C3 C2 C1 0.000 0.000 0
2T1 CONST_4 C3 C2 C1 C6 0.000 0.000 0
2T1 CONST_5 C2 C1 C6 C5 0.000 0.000 0
2T1 CONST_6 C1 C6 C5 C4 0.000 0.000 0
2T1 var_2 C4 C3 C7 C11 -120.011 20.000 1
2T1 var_3 C3 C7 C8 C9 180.000 20.000 3
2T1 var_4 C3 C7 C11 C10 180.000 20.000 3
2T1 var_5 C7 C11 C10 N1 60.000 20.000 3
2T1 var_6 C11 C10 N1 C14 120.000 20.000 1
2T1 var_7 C10 N1 C9 C8 60.000 20.000 1
2T1 var_8 N1 C9 C8 C7 -60.000 20.000 3
2T1 CONST_7 C10 N1 C14 N3 180.000 0.000 0
2T1 CONST_8 N1 C14 N3 C13 180.000 0.000 0
2T1 var_9 C14 N3 C13 C17 -34.430 20.000 1
2T1 CONST_9 N3 C13 C15 C16 180.000 0.000 0
2T1 CONST_10 N3 C13 C17 C18 180.000 0.000 0
2T1 CONST_11 C13 C17 C18 C19 0.000 0.000 0
2T1 CONST_12 C17 C18 C19 C16 0.000 0.000 0
2T1 CONST_13 C18 C19 C16 C15 0.000 0.000 0
2T1 CONST_14 C19 C16 C15 C21 180.000 0.000 0
2T1 var_10 C16 C15 C21 O2 174.808 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
2T1 chir_01 C7 C8 C11 C3 negativ
2T1 chir_02 C12 C4 F1 F3 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
2T1 plan-1 N1 0.020
2T1 plan-1 C10 0.020
2T1 plan-1 C14 0.020
2T1 plan-1 C9 0.020
2T1 plan-2 N3 0.020
2T1 plan-2 C13 0.020
2T1 plan-2 C14 0.020
2T1 plan-2 HN3 0.020
2T1 plan-3 C4 0.020
2T1 plan-3 C5 0.020
2T1 plan-3 C3 0.020
2T1 plan-3 C12 0.020
2T1 plan-3 C6 0.020
2T1 plan-3 C2 0.020
2T1 plan-3 C1 0.020
2T1 plan-3 H5 0.020
2T1 plan-3 H6 0.020
2T1 plan-3 C7 0.020
2T1 plan-3 H2 0.020
2T1 plan-3 H1 0.020
2T1 plan-4 C13 0.020
2T1 plan-4 N3 0.020
2T1 plan-4 C15 0.020
2T1 plan-4 C17 0.020
2T1 plan-4 C16 0.020
2T1 plan-4 C19 0.020
2T1 plan-4 C18 0.020
2T1 plan-4 C21 0.020
2T1 plan-4 H17 0.020
2T1 plan-4 H16 0.020
2T1 plan-4 H19 0.020
2T1 plan-4 H18 0.020
2T1 plan-4 HN3 0.020
2T1 plan-5 C21 0.020
2T1 plan-5 C15 0.020
2T1 plan-5 O3 0.020
2T1 plan-5 O2 0.020
2T1 plan-6 C14 0.020
2T1 plan-6 N1 0.020
2T1 plan-6 N3 0.020
2T1 plan-6 O1 0.020
2T1 plan-6 HN3 0.020
# ------------------------------------------------------
|
