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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
MO9 MO9 '"(1R)-2-[(CYANOMETHYL)AMINO]-1-({[2-' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MO9
#
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
MO9 N31 N NS 0.000 0.000 0.000 0.000
MO9 C18 C CSP 0.000 -0.923 -0.608 0.259
MO9 C17 C CH2 0.000 -2.120 -1.397 0.594
MO9 H171 H H 0.000 -2.865 -0.748 1.059
MO9 H172 H H 0.000 -1.848 -2.193 1.291
MO9 N15 N NH1 0.000 -2.676 -1.985 -0.628
MO9 HN15 H H 0.000 -2.231 -1.814 -1.518
MO9 C12 C C 0.000 -3.781 -2.752 -0.564
MO9 O16 O O 0.000 -4.316 -2.957 0.505
MO9 C10 C CH1 0.000 -4.353 -3.356 -1.821
MO9 H10 H H 0.000 -3.575 -3.937 -2.335
MO9 O11 O O2 0.000 -5.461 -4.229 -1.477
MO9 C19 C C 0.000 -5.239 -5.532 -1.222
MO9 O21 O O 0.000 -4.110 -5.977 -1.279
MO9 N20 N N 0.000 -6.268 -6.342 -0.903
MO9 C26 C CH2 0.000 -7.647 -5.830 -0.820
MO9 H261 H H 0.000 -8.228 -6.183 -1.675
MO9 H262 H H 0.000 -7.640 -4.738 -0.813
MO9 C25 C CH2 0.000 -8.275 -6.346 0.474
MO9 H251 H H 0.000 -9.322 -6.039 0.514
MO9 H252 H H 0.000 -7.740 -5.925 1.328
MO9 O24 O O2 0.000 -8.193 -7.769 0.515
MO9 C23 C CH2 0.000 -6.818 -8.121 0.664
MO9 H231 H H 0.000 -6.737 -9.193 0.856
MO9 H232 H H 0.000 -6.392 -7.569 1.504
MO9 C22 C CH2 0.000 -6.056 -7.771 -0.619
MO9 H222 H H 0.000 -6.430 -8.369 -1.453
MO9 H221 H H 0.000 -4.989 -7.963 -0.485
MO9 C9 C CH2 0.000 -4.849 -2.241 -2.743
MO9 H91 H H 0.000 -4.015 -1.584 -3.000
MO9 H92 H H 0.000 -5.621 -1.663 -2.231
MO9 S8 S ST 0.000 -5.538 -2.967 -4.255
MO9 O13 O OS 0.000 -6.705 -3.705 -3.924
MO9 O14 O OS 0.000 -4.492 -3.597 -4.983
MO9 C7 C CH2 0.000 -6.025 -1.448 -5.119
MO9 H71 H H 0.000 -5.144 -0.824 -5.281
MO9 H72 H H 0.000 -6.750 -0.902 -4.512
MO9 C2 C CR6 0.000 -6.643 -1.802 -6.447
MO9 C3 C CR16 0.000 -8.005 -2.016 -6.541
MO9 H3 H H 0.000 -8.628 -1.929 -5.659
MO9 C4 C CR16 0.000 -8.572 -2.341 -7.759
MO9 H4 H H 0.000 -9.639 -2.515 -7.828
MO9 C5 C CR16 0.000 -7.780 -2.444 -8.888
MO9 H5 H H 0.000 -8.228 -2.698 -9.841
MO9 C6 C CR16 0.000 -6.420 -2.224 -8.800
MO9 H6 H H 0.000 -5.800 -2.305 -9.685
MO9 C1 C CR6 0.000 -5.848 -1.899 -7.580
MO9 O27 O O2 0.000 -4.508 -1.682 -7.491
MO9 C28 C CH1 0.000 -3.973 -1.859 -8.804
MO9 H28 H H 0.000 -2.887 -1.693 -8.783
MO9 F29 F F 0.000 -4.569 -0.942 -9.678
MO9 F30 F F 0.000 -4.238 -3.162 -9.243
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
MO9 N31 n/a C18 START
MO9 C18 N31 C17 .
MO9 C17 C18 N15 .
MO9 H171 C17 . .
MO9 H172 C17 . .
MO9 N15 C17 C12 .
MO9 HN15 N15 . .
MO9 C12 N15 C10 .
MO9 O16 C12 . .
MO9 C10 C12 C9 .
MO9 H10 C10 . .
MO9 O11 C10 C19 .
MO9 C19 O11 N20 .
MO9 O21 C19 . .
MO9 N20 C19 C26 .
MO9 C26 N20 C25 .
MO9 H261 C26 . .
MO9 H262 C26 . .
MO9 C25 C26 O24 .
MO9 H251 C25 . .
MO9 H252 C25 . .
MO9 O24 C25 C23 .
MO9 C23 O24 C22 .
MO9 H231 C23 . .
MO9 H232 C23 . .
MO9 C22 C23 H221 .
MO9 H222 C22 . .
MO9 H221 C22 . .
MO9 C9 C10 S8 .
MO9 H91 C9 . .
MO9 H92 C9 . .
MO9 S8 C9 C7 .
MO9 O13 S8 . .
MO9 O14 S8 . .
MO9 C7 S8 C2 .
MO9 H71 C7 . .
MO9 H72 C7 . .
MO9 C2 C7 C3 .
MO9 C3 C2 C4 .
MO9 H3 C3 . .
MO9 C4 C3 C5 .
MO9 H4 C4 . .
MO9 C5 C4 C6 .
MO9 H5 C5 . .
MO9 C6 C5 C1 .
MO9 H6 C6 . .
MO9 C1 C6 O27 .
MO9 O27 C1 C28 .
MO9 C28 O27 F30 .
MO9 H28 C28 . .
MO9 F29 C28 . .
MO9 F30 C28 . END
MO9 C1 C2 . ADD
MO9 N20 C22 . 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
MO9 C1 C2 double 1.487 0.020
MO9 C1 C6 single 1.390 0.020
MO9 O27 C1 single 1.370 0.020
MO9 C3 C2 single 1.390 0.020
MO9 C2 C7 single 1.511 0.020
MO9 C4 C3 double 1.390 0.020
MO9 H3 C3 single 1.083 0.020
MO9 C5 C4 single 1.390 0.020
MO9 H4 C4 single 1.083 0.020
MO9 C6 C5 double 1.390 0.020
MO9 H5 C5 single 1.083 0.020
MO9 H6 C6 single 1.083 0.020
MO9 C7 S8 single 1.662 0.020
MO9 H71 C7 single 1.092 0.020
MO9 H72 C7 single 1.092 0.020
MO9 C9 C10 single 1.524 0.020
MO9 S8 C9 single 1.662 0.020
MO9 H91 C9 single 1.092 0.020
MO9 H92 C9 single 1.092 0.020
MO9 C10 C12 single 1.500 0.020
MO9 O11 C10 single 1.426 0.020
MO9 H10 C10 single 1.099 0.020
MO9 C12 N15 single 1.330 0.020
MO9 O16 C12 double 1.220 0.020
MO9 O13 S8 double 1.436 0.020
MO9 O14 S8 double 1.436 0.020
MO9 C19 O11 single 1.454 0.020
MO9 N15 C17 single 1.450 0.020
MO9 HN15 N15 single 1.010 0.020
MO9 C17 C18 single 1.470 0.020
MO9 H171 C17 single 1.092 0.020
MO9 H172 C17 single 1.092 0.020
MO9 C18 N31 triple 1.158 0.020
MO9 N20 C19 single 1.330 0.020
MO9 O21 C19 double 1.220 0.020
MO9 N20 C22 single 1.455 0.020
MO9 C26 N20 single 1.455 0.020
MO9 C22 C23 single 1.524 0.020
MO9 H221 C22 single 1.092 0.020
MO9 H222 C22 single 1.092 0.020
MO9 C23 O24 single 1.426 0.020
MO9 H231 C23 single 1.092 0.020
MO9 H232 C23 single 1.092 0.020
MO9 O24 C25 single 1.426 0.020
MO9 C25 C26 single 1.524 0.020
MO9 H251 C25 single 1.092 0.020
MO9 H252 C25 single 1.092 0.020
MO9 H261 C26 single 1.092 0.020
MO9 H262 C26 single 1.092 0.020
MO9 C28 O27 single 1.426 0.020
MO9 F29 C28 single 1.370 0.020
MO9 F30 C28 single 1.370 0.020
MO9 H28 C28 single 1.099 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
MO9 N31 C18 C17 180.000 3.000
MO9 C18 C17 H171 109.500 3.000
MO9 C18 C17 H172 109.500 3.000
MO9 C18 C17 N15 109.500 3.000
MO9 H171 C17 H172 107.900 3.000
MO9 H171 C17 N15 109.470 3.000
MO9 H172 C17 N15 109.470 3.000
MO9 C17 N15 HN15 118.500 3.000
MO9 C17 N15 C12 121.500 3.000
MO9 HN15 N15 C12 120.000 3.000
MO9 N15 C12 O16 123.000 3.000
MO9 N15 C12 C10 116.500 3.000
MO9 O16 C12 C10 120.500 3.000
MO9 C12 C10 H10 108.810 3.000
MO9 C12 C10 O11 109.470 3.000
MO9 C12 C10 C9 109.470 3.000
MO9 H10 C10 O11 109.470 3.000
MO9 H10 C10 C9 108.340 3.000
MO9 O11 C10 C9 109.470 3.000
MO9 C10 O11 C19 111.800 3.000
MO9 O11 C19 O21 119.000 3.000
MO9 O11 C19 N20 120.000 3.000
MO9 O21 C19 N20 123.000 3.000
MO9 C19 N20 C26 127.000 3.000
MO9 C19 N20 C22 127.000 3.000
MO9 C26 N20 C22 120.000 3.000
MO9 N20 C26 H261 109.470 3.000
MO9 N20 C26 H262 109.470 3.000
MO9 N20 C26 C25 105.000 3.000
MO9 H261 C26 H262 107.900 3.000
MO9 H261 C26 C25 109.470 3.000
MO9 H262 C26 C25 109.470 3.000
MO9 C26 C25 H251 109.470 3.000
MO9 C26 C25 H252 109.470 3.000
MO9 C26 C25 O24 109.470 3.000
MO9 H251 C25 H252 107.900 3.000
MO9 H251 C25 O24 109.470 3.000
MO9 H252 C25 O24 109.470 3.000
MO9 C25 O24 C23 111.800 3.000
MO9 O24 C23 H231 109.470 3.000
MO9 O24 C23 H232 109.470 3.000
MO9 O24 C23 C22 109.470 3.000
MO9 H231 C23 H232 107.900 3.000
MO9 H231 C23 C22 109.470 3.000
MO9 H232 C23 C22 109.470 3.000
MO9 C23 C22 H222 109.470 3.000
MO9 C23 C22 H221 109.470 3.000
MO9 C23 C22 N20 105.000 3.000
MO9 H222 C22 H221 107.900 3.000
MO9 H222 C22 N20 109.470 3.000
MO9 H221 C22 N20 109.470 3.000
MO9 C10 C9 H91 109.470 3.000
MO9 C10 C9 H92 109.470 3.000
MO9 C10 C9 S8 109.500 3.000
MO9 H91 C9 H92 107.900 3.000
MO9 H91 C9 S8 109.500 3.000
MO9 H92 C9 S8 109.500 3.000
MO9 C9 S8 O13 109.500 3.000
MO9 C9 S8 O14 109.500 3.000
MO9 C9 S8 C7 109.500 3.000
MO9 O13 S8 O14 109.500 3.000
MO9 O13 S8 C7 109.500 3.000
MO9 O14 S8 C7 109.500 3.000
MO9 S8 C7 H71 109.500 3.000
MO9 S8 C7 H72 109.500 3.000
MO9 S8 C7 C2 109.500 3.000
MO9 H71 C7 H72 107.900 3.000
MO9 H71 C7 C2 109.470 3.000
MO9 H72 C7 C2 109.470 3.000
MO9 C7 C2 C3 120.000 3.000
MO9 C7 C2 C1 120.000 3.000
MO9 C3 C2 C1 120.000 3.000
MO9 C2 C3 H3 120.000 3.000
MO9 C2 C3 C4 120.000 3.000
MO9 H3 C3 C4 120.000 3.000
MO9 C3 C4 H4 120.000 3.000
MO9 C3 C4 C5 120.000 3.000
MO9 H4 C4 C5 120.000 3.000
MO9 C4 C5 H5 120.000 3.000
MO9 C4 C5 C6 120.000 3.000
MO9 H5 C5 C6 120.000 3.000
MO9 C5 C6 H6 120.000 3.000
MO9 C5 C6 C1 120.000 3.000
MO9 H6 C6 C1 120.000 3.000
MO9 C6 C1 O27 120.000 3.000
MO9 C6 C1 C2 120.000 3.000
MO9 O27 C1 C2 120.000 3.000
MO9 C1 O27 C28 120.000 3.000
MO9 O27 C28 H28 109.470 3.000
MO9 O27 C28 F29 109.500 3.000
MO9 O27 C28 F30 109.500 3.000
MO9 H28 C28 F29 109.500 3.000
MO9 H28 C28 F30 109.500 3.000
MO9 F29 C28 F30 109.500 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
MO9 var_1 N31 C18 C17 N15 4.103 20.000 1
MO9 var_2 C18 C17 N15 C12 179.992 20.000 3
MO9 CONST_1 C17 N15 C12 C10 180.000 0.000 0
MO9 var_3 N15 C12 C10 C9 -64.992 20.000 3
MO9 var_4 C12 C10 O11 C19 -90.011 20.000 1
MO9 var_5 C10 O11 C19 N20 179.984 20.000 1
MO9 CONST_2 O11 C19 N20 C26 0.000 0.000 0
MO9 var_6 C19 N20 C22 C23 120.000 20.000 1
MO9 var_7 C19 N20 C26 C25 -120.000 20.000 1
MO9 var_8 N20 C26 C25 O24 -60.000 20.000 3
MO9 var_9 C26 C25 O24 C23 60.000 20.000 1
MO9 var_10 C25 O24 C23 C22 -60.000 20.000 1
MO9 var_11 O24 C23 C22 N20 60.000 20.000 3
MO9 var_12 C12 C10 C9 S8 179.996 20.000 3
MO9 var_13 C10 C9 S8 C7 -179.982 20.000 1
MO9 var_14 C9 S8 C7 C2 -179.998 20.000 1
MO9 var_15 S8 C7 C2 C3 90.028 20.000 2
MO9 CONST_3 C7 C2 C3 C4 180.000 0.000 0
MO9 CONST_4 C2 C3 C4 C5 0.000 0.000 0
MO9 CONST_5 C3 C4 C5 C6 0.000 0.000 0
MO9 CONST_6 C4 C5 C6 C1 0.000 0.000 0
MO9 CONST_7 C5 C6 C1 O27 180.000 0.000 0
MO9 CONST_8 C6 C1 C2 C7 180.000 0.000 0
MO9 var_16 C6 C1 O27 C28 0.023 20.000 1
MO9 var_17 C1 O27 C28 F30 -60.018 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
MO9 chir_01 C10 C9 C12 O11 negativ
MO9 chir_02 S8 C7 C9 O13 negativ
MO9 chir_03 C28 O27 F29 F30 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
MO9 plan-1 C1 0.020
MO9 plan-1 C2 0.020
MO9 plan-1 C6 0.020
MO9 plan-1 O27 0.020
MO9 plan-1 C3 0.020
MO9 plan-1 C4 0.020
MO9 plan-1 C5 0.020
MO9 plan-1 C7 0.020
MO9 plan-1 H3 0.020
MO9 plan-1 H4 0.020
MO9 plan-1 H5 0.020
MO9 plan-1 H6 0.020
MO9 plan-2 C12 0.020
MO9 plan-2 C10 0.020
MO9 plan-2 N15 0.020
MO9 plan-2 O16 0.020
MO9 plan-2 HN15 0.020
MO9 plan-3 N15 0.020
MO9 plan-3 C12 0.020
MO9 plan-3 C17 0.020
MO9 plan-3 HN15 0.020
MO9 plan-4 C19 0.020
MO9 plan-4 O11 0.020
MO9 plan-4 N20 0.020
MO9 plan-4 O21 0.020
MO9 plan-5 N20 0.020
MO9 plan-5 C19 0.020
MO9 plan-5 C22 0.020
MO9 plan-5 C26 0.020
# ------------------------------------------------------
|
