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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
N5T N5T '(2S)-4-(2,5-DIFLUOROPHENYL)-N,N-DIME' non-polymer 42 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N5T
#
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
N5T F41 F F 0.000 0.000 0.000 0.000
N5T C1 C CR6 0.000 -1.211 0.136 -0.583
N5T C6 C CR16 0.000 -1.300 0.414 -1.938
N5T H6 H H 0.000 -0.397 0.522 -2.526
N5T C5 C CR16 0.000 -2.535 0.555 -2.541
N5T H5 H H 0.000 -2.598 0.777 -3.599
N5T C4 C CR6 0.000 -3.692 0.412 -1.797
N5T F40 F F 0.000 -4.898 0.549 -2.389
N5T C3 C CR6 0.000 -3.610 0.136 -0.430
N5T C2 C CR16 0.000 -2.359 -0.004 0.173
N5T H2 H H 0.000 -2.289 -0.223 1.232
N5T C10 C C 0.000 -4.841 -0.013 0.372
N5T C14 C C1 0.000 -5.307 0.884 1.223
N5T H14 H H 0.000 -4.843 1.832 1.438
N5T C13 C CH1 0.000 -6.583 0.383 1.847
N5T H13 H H 0.000 -6.459 0.308 2.936
N5T N12 N N 0.000 -6.850 -0.946 1.284
N5T C29 C C 0.000 -7.890 -1.756 1.568
N5T O39 O O 0.000 -8.646 -1.477 2.478
N5T N30 N N 0.000 -8.094 -2.873 0.842
N5T C35 C CH3 0.000 -7.089 -3.306 -0.133
N5T H353 H H 0.000 -6.119 -3.105 0.244
N5T H352 H H 0.000 -7.189 -4.346 -0.309
N5T H351 H H 0.000 -7.227 -2.781 -1.043
N5T C31 C CH3 0.000 -9.318 -3.656 1.030
N5T H313 H H 0.000 -9.853 -3.702 0.117
N5T H312 H H 0.000 -9.067 -4.638 1.340
N5T H311 H H 0.000 -9.923 -3.198 1.769
N5T C11 C CH2 0.000 -5.755 -1.210 0.342
N5T H112 H H 0.000 -6.143 -1.348 -0.669
N5T H111 H H 0.000 -5.199 -2.101 0.641
N5T C17 C CR6 0.000 -7.714 1.326 1.526
N5T C23 C CR16 0.000 -8.315 1.285 0.281
N5T H23 H H 0.000 -7.971 0.579 -0.464
N5T C22 C CR16 0.000 -9.356 2.147 -0.011
N5T H22 H H 0.000 -9.831 2.111 -0.983
N5T C21 C CR16 0.000 -9.790 3.054 0.937
N5T H21 H H 0.000 -10.604 3.730 0.707
N5T C20 C CR16 0.000 -9.185 3.098 2.180
N5T H20 H H 0.000 -9.524 3.809 2.923
N5T C19 C CR16 0.000 -8.148 2.233 2.474
N5T H19 H H 0.000 -7.675 2.266 3.448
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
N5T F41 n/a C1 START
N5T C1 F41 C6 .
N5T C6 C1 C5 .
N5T H6 C6 . .
N5T C5 C6 C4 .
N5T H5 C5 . .
N5T C4 C5 C3 .
N5T F40 C4 . .
N5T C3 C4 C10 .
N5T C2 C3 H2 .
N5T H2 C2 . .
N5T C10 C3 C14 .
N5T C14 C10 C13 .
N5T H14 C14 . .
N5T C13 C14 C17 .
N5T H13 C13 . .
N5T N12 C13 C11 .
N5T C29 N12 N30 .
N5T O39 C29 . .
N5T N30 C29 C31 .
N5T C35 N30 H351 .
N5T H353 C35 . .
N5T H352 C35 . .
N5T H351 C35 . .
N5T C31 N30 H311 .
N5T H313 C31 . .
N5T H312 C31 . .
N5T H311 C31 . .
N5T C11 N12 H111 .
N5T H112 C11 . .
N5T H111 C11 . .
N5T C17 C13 C23 .
N5T C23 C17 C22 .
N5T H23 C23 . .
N5T C22 C23 C21 .
N5T H22 C22 . .
N5T C21 C22 C20 .
N5T H21 C21 . .
N5T C20 C21 C19 .
N5T H20 C20 . .
N5T C19 C20 H19 .
N5T H19 C19 . END
N5T C1 C2 . ADD
N5T C10 C11 . ADD
N5T C17 C19 . 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
N5T C1 C2 single 1.390 0.020
N5T C6 C1 double 1.390 0.020
N5T C1 F41 single 1.345 0.020
N5T C2 C3 double 1.390 0.020
N5T H2 C2 single 1.083 0.020
N5T C3 C4 single 1.487 0.020
N5T C10 C3 single 1.500 0.020
N5T C4 C5 double 1.390 0.020
N5T F40 C4 single 1.345 0.020
N5T C5 C6 single 1.390 0.020
N5T H5 C5 single 1.083 0.020
N5T H6 C6 single 1.083 0.020
N5T C10 C11 single 1.510 0.020
N5T C14 C10 double 1.340 0.020
N5T C11 N12 single 1.455 0.020
N5T H111 C11 single 1.092 0.020
N5T H112 C11 single 1.092 0.020
N5T N12 C13 single 1.455 0.020
N5T C29 N12 single 1.330 0.020
N5T C13 C14 single 1.510 0.020
N5T C17 C13 single 1.480 0.020
N5T H13 C13 single 1.099 0.020
N5T H14 C14 single 1.077 0.020
N5T C17 C19 double 1.390 0.020
N5T C23 C17 single 1.390 0.020
N5T C19 C20 single 1.390 0.020
N5T H19 C19 single 1.083 0.020
N5T C20 C21 double 1.390 0.020
N5T H20 C20 single 1.083 0.020
N5T C21 C22 single 1.390 0.020
N5T H21 C21 single 1.083 0.020
N5T C22 C23 double 1.390 0.020
N5T H22 C22 single 1.083 0.020
N5T H23 C23 single 1.083 0.020
N5T N30 C29 single 1.330 0.020
N5T O39 C29 double 1.220 0.020
N5T C31 N30 single 1.455 0.020
N5T C35 N30 single 1.455 0.020
N5T H311 C31 single 1.059 0.020
N5T H312 C31 single 1.059 0.020
N5T H313 C31 single 1.059 0.020
N5T H351 C35 single 1.059 0.020
N5T H352 C35 single 1.059 0.020
N5T H353 C35 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
N5T F41 C1 C6 120.000 3.000
N5T F41 C1 C2 120.000 3.000
N5T C6 C1 C2 120.000 3.000
N5T C1 C6 H6 120.000 3.000
N5T C1 C6 C5 120.000 3.000
N5T H6 C6 C5 120.000 3.000
N5T C6 C5 H5 120.000 3.000
N5T C6 C5 C4 120.000 3.000
N5T H5 C5 C4 120.000 3.000
N5T C5 C4 F40 120.000 3.000
N5T C5 C4 C3 120.000 3.000
N5T F40 C4 C3 120.000 3.000
N5T C4 C3 C2 120.000 3.000
N5T C4 C3 C10 120.000 3.000
N5T C2 C3 C10 120.000 3.000
N5T C3 C2 H2 120.000 3.000
N5T C3 C2 C1 120.000 3.000
N5T H2 C2 C1 120.000 3.000
N5T C3 C10 C14 120.000 3.000
N5T C3 C10 C11 120.000 3.000
N5T C14 C10 C11 120.000 3.000
N5T C10 C14 H14 120.000 3.000
N5T C10 C14 C13 120.500 3.000
N5T H14 C14 C13 120.000 3.000
N5T C14 C13 H13 108.810 3.000
N5T C14 C13 N12 111.600 3.000
N5T C14 C13 C17 109.500 3.000
N5T H13 C13 N12 109.470 3.000
N5T H13 C13 C17 109.470 3.000
N5T N12 C13 C17 109.500 3.000
N5T C13 N12 C29 121.000 3.000
N5T C13 N12 C11 112.000 3.000
N5T C29 N12 C11 127.000 3.000
N5T N12 C29 O39 123.000 3.000
N5T N12 C29 N30 120.000 3.000
N5T O39 C29 N30 123.000 3.000
N5T C29 N30 C35 127.000 3.000
N5T C29 N30 C31 127.000 3.000
N5T C35 N30 C31 120.000 3.000
N5T N30 C35 H353 109.470 3.000
N5T N30 C35 H352 109.470 3.000
N5T N30 C35 H351 109.470 3.000
N5T H353 C35 H352 109.470 3.000
N5T H353 C35 H351 109.470 3.000
N5T H352 C35 H351 109.470 3.000
N5T N30 C31 H313 109.470 3.000
N5T N30 C31 H312 109.470 3.000
N5T N30 C31 H311 109.470 3.000
N5T H313 C31 H312 109.470 3.000
N5T H313 C31 H311 109.470 3.000
N5T H312 C31 H311 109.470 3.000
N5T N12 C11 H112 109.470 3.000
N5T N12 C11 H111 109.470 3.000
N5T N12 C11 C10 109.500 3.000
N5T H112 C11 H111 107.900 3.000
N5T H112 C11 C10 109.470 3.000
N5T H111 C11 C10 109.470 3.000
N5T C13 C17 C23 120.000 3.000
N5T C13 C17 C19 120.000 3.000
N5T C23 C17 C19 120.000 3.000
N5T C17 C23 H23 120.000 3.000
N5T C17 C23 C22 120.000 3.000
N5T H23 C23 C22 120.000 3.000
N5T C23 C22 H22 120.000 3.000
N5T C23 C22 C21 120.000 3.000
N5T H22 C22 C21 120.000 3.000
N5T C22 C21 H21 120.000 3.000
N5T C22 C21 C20 120.000 3.000
N5T H21 C21 C20 120.000 3.000
N5T C21 C20 H20 120.000 3.000
N5T C21 C20 C19 120.000 3.000
N5T H20 C20 C19 120.000 3.000
N5T C20 C19 H19 120.000 3.000
N5T C20 C19 C17 120.000 3.000
N5T H19 C19 C17 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
N5T CONST_1 F41 C1 C2 C3 180.000 0.000 0
N5T CONST_2 F41 C1 C6 C5 180.000 0.000 0
N5T CONST_3 C1 C6 C5 C4 0.000 0.000 0
N5T CONST_4 C6 C5 C4 C3 0.000 0.000 0
N5T CONST_5 C5 C4 C3 C10 180.000 0.000 0
N5T CONST_6 C4 C3 C2 C1 0.000 0.000 0
N5T var_1 C4 C3 C10 C14 -105.256 20.000 1
N5T var_2 C3 C10 C11 N12 180.000 20.000 3
N5T var_3 C3 C10 C14 C13 180.000 20.000 1
N5T var_4 C10 C14 C13 C17 -120.000 20.000 1
N5T var_5 C14 C13 N12 C11 0.000 20.000 3
N5T CONST_7 C13 N12 C29 N30 180.000 0.000 0
N5T CONST_8 N12 C29 N30 C31 180.000 0.000 0
N5T var_6 C29 N30 C35 H351 -83.230 20.000 1
N5T var_7 C29 N30 C31 H311 0.058 20.000 1
N5T var_8 C13 N12 C11 C10 0.000 20.000 1
N5T var_9 C14 C13 C17 C23 78.354 20.000 1
N5T CONST_9 C13 C17 C19 C20 180.000 0.000 0
N5T CONST_10 C13 C17 C23 C22 180.000 0.000 0
N5T CONST_11 C17 C23 C22 C21 0.000 0.000 0
N5T CONST_12 C23 C22 C21 C20 0.000 0.000 0
N5T CONST_13 C22 C21 C20 C19 0.000 0.000 0
N5T CONST_14 C21 C20 C19 C17 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
N5T chir_01 C13 N12 C14 C17 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
N5T plan-1 C1 0.020
N5T plan-1 C2 0.020
N5T plan-1 C6 0.020
N5T plan-1 F41 0.020
N5T plan-1 C3 0.020
N5T plan-1 C4 0.020
N5T plan-1 C5 0.020
N5T plan-1 H2 0.020
N5T plan-1 C10 0.020
N5T plan-1 F40 0.020
N5T plan-1 H5 0.020
N5T plan-1 H6 0.020
N5T plan-2 C10 0.020
N5T plan-2 C3 0.020
N5T plan-2 C11 0.020
N5T plan-2 C14 0.020
N5T plan-2 H14 0.020
N5T plan-3 N12 0.020
N5T plan-3 C11 0.020
N5T plan-3 C13 0.020
N5T plan-3 C29 0.020
N5T plan-4 C14 0.020
N5T plan-4 C10 0.020
N5T plan-4 C13 0.020
N5T plan-4 H14 0.020
N5T plan-5 C17 0.020
N5T plan-5 C13 0.020
N5T plan-5 C19 0.020
N5T plan-5 C23 0.020
N5T plan-5 C20 0.020
N5T plan-5 C21 0.020
N5T plan-5 C22 0.020
N5T plan-5 H19 0.020
N5T plan-5 H20 0.020
N5T plan-5 H21 0.020
N5T plan-5 H22 0.020
N5T plan-5 H23 0.020
N5T plan-6 C29 0.020
N5T plan-6 N12 0.020
N5T plan-6 N30 0.020
N5T plan-6 O39 0.020
N5T plan-7 N30 0.020
N5T plan-7 C29 0.020
N5T plan-7 C31 0.020
N5T plan-7 C35 0.020
# ------------------------------------------------------
|
