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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
356 356 '8-[(3R)-3-Aminopiperidin-1-yl]-7-but' non-polymer 63 35 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_356
#
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
356 O19 O O 0.000 0.000 0.000 0.000
356 C13 C CR6 0.000 -1.209 0.109 -0.072
356 N8 N NR6 0.000 -1.932 -0.911 -0.574
356 C14 C CH3 0.000 -1.259 -2.129 -1.032
356 H143 H H 0.000 -1.613 -2.957 -0.475
356 H142 H H 0.000 -1.465 -2.280 -2.059
356 H141 H H 0.000 -0.215 -2.029 -0.891
356 C3 C CR56 0.000 -3.310 -0.806 -0.663
356 N7 N NRD5 0.000 -4.269 -1.623 -1.102
356 C5 C CR5 0.000 -5.446 -1.043 -0.977
356 N11 N NT 0.000 -6.651 -1.604 -1.333
356 C17 C CH2 0.000 -7.379 -0.738 -2.269
356 H171 H H 0.000 -6.827 -0.676 -3.210
356 H172 H H 0.000 -7.476 0.261 -1.839
356 C22 C CH2 0.000 -8.770 -1.321 -2.529
356 H221 H H 0.000 -9.306 -0.685 -3.236
356 H222 H H 0.000 -9.327 -1.370 -1.590
356 C26 C CH2 0.000 -8.627 -2.729 -3.113
356 H261 H H 0.000 -8.106 -2.676 -4.071
356 H262 H H 0.000 -9.616 -3.166 -3.261
356 C21 C CH1 0.000 -7.824 -3.597 -2.141
356 H21 H H 0.000 -8.368 -3.683 -1.190
356 N27 N NH2 0.000 -7.633 -4.934 -2.719
356 H272 H H 0.000 -6.699 -5.289 -2.892
356 H271 H H 0.000 -8.433 -5.511 -2.950
356 C16 C CH2 0.000 -6.460 -2.949 -1.892
356 H162 H H 0.000 -5.914 -2.878 -2.835
356 H161 H H 0.000 -5.890 -3.559 -1.188
356 N2 N NR5 0.000 -5.285 0.192 -0.431
356 C6 C CH2 0.000 -6.345 1.154 -0.119
356 H61 H H 0.000 -6.042 1.764 0.735
356 H62 H H 0.000 -7.263 0.617 0.127
356 C12 C CSP 0.000 -6.578 2.021 -1.285
356 C18 C CSP 0.000 -6.764 2.713 -2.215
356 C23 C CH3 0.000 -6.997 3.581 -3.382
356 H233 H H 0.000 -7.545 3.048 -4.114
356 H232 H H 0.000 -7.546 4.436 -3.082
356 H231 H H 0.000 -6.067 3.884 -3.788
356 N9 N NR6 0.000 -1.791 1.241 0.358
356 C4 C CR6 0.000 -3.130 1.401 0.297
356 O10 O O 0.000 -3.646 2.432 0.689
356 C1 C CR56 0.000 -3.923 0.363 -0.226
356 C15 C CH2 0.000 -0.961 2.319 0.900
356 H151 H H 0.000 -1.439 3.280 0.703
356 H152 H H 0.000 0.021 2.297 0.422
356 C20 C CR6 0.000 -0.802 2.131 2.388
356 N25 N NRD6 0.000 -1.685 2.697 3.196
356 C29 C CR6 0.000 -1.600 2.576 4.506
356 C32 C CH3 0.000 -2.616 3.224 5.409
356 H323 H H 0.000 -3.546 3.289 4.906
356 H322 H H 0.000 -2.730 2.642 6.287
356 H321 H H 0.000 -2.288 4.196 5.670
356 C30 C CR66 0.000 -0.545 1.813 5.038
356 C33 C CR16 0.000 -0.379 1.632 6.419
356 H33 H H 0.000 -1.073 2.085 7.117
356 C35 C CR16 0.000 0.663 0.882 6.877
356 H35 H H 0.000 0.783 0.728 7.942
356 C34 C CR16 0.000 1.577 0.312 5.993
356 H34 H H 0.000 2.404 -0.269 6.383
356 C31 C CR16 0.000 1.448 0.471 4.647
356 H31 H H 0.000 2.165 0.017 3.973
356 C28 C CR66 0.000 0.382 1.227 4.138
356 N24 N NRD6 0.000 0.208 1.416 2.825
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
356 O19 n/a C13 START
356 C13 O19 N9 .
356 N8 C13 C3 .
356 C14 N8 H141 .
356 H143 C14 . .
356 H142 C14 . .
356 H141 C14 . .
356 C3 N8 N7 .
356 N7 C3 C5 .
356 C5 N7 N2 .
356 N11 C5 C17 .
356 C17 N11 C22 .
356 H171 C17 . .
356 H172 C17 . .
356 C22 C17 C26 .
356 H221 C22 . .
356 H222 C22 . .
356 C26 C22 C21 .
356 H261 C26 . .
356 H262 C26 . .
356 C21 C26 C16 .
356 H21 C21 . .
356 N27 C21 H271 .
356 H272 N27 . .
356 H271 N27 . .
356 C16 C21 H161 .
356 H162 C16 . .
356 H161 C16 . .
356 N2 C5 C6 .
356 C6 N2 C12 .
356 H61 C6 . .
356 H62 C6 . .
356 C12 C6 C18 .
356 C18 C12 C23 .
356 C23 C18 H231 .
356 H233 C23 . .
356 H232 C23 . .
356 H231 C23 . .
356 N9 C13 C15 .
356 C4 N9 C1 .
356 O10 C4 . .
356 C1 C4 . .
356 C15 N9 C20 .
356 H151 C15 . .
356 H152 C15 . .
356 C20 C15 N25 .
356 N25 C20 C29 .
356 C29 N25 C30 .
356 C32 C29 H321 .
356 H323 C32 . .
356 H322 C32 . .
356 H321 C32 . .
356 C30 C29 C33 .
356 C33 C30 C35 .
356 H33 C33 . .
356 C35 C33 C34 .
356 H35 C35 . .
356 C34 C35 C31 .
356 H34 C34 . .
356 C31 C34 C28 .
356 H31 C31 . .
356 C28 C31 N24 .
356 N24 C28 . END
356 C1 N2 . ADD
356 C1 C3 . ADD
356 N11 C16 . ADD
356 C20 N24 . ADD
356 C28 C30 . 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
356 C14 N8 single 1.465 0.020
356 C22 C17 single 1.524 0.020
356 C26 C22 single 1.524 0.020
356 C13 O19 double 1.250 0.020
356 N8 C13 single 1.410 0.020
356 C3 N8 single 1.337 0.020
356 C17 N11 single 1.469 0.020
356 C21 C26 single 1.524 0.020
356 N7 C3 single 1.350 0.020
356 C5 N7 double 1.350 0.020
356 N9 C13 single 1.410 0.020
356 C1 C3 double 1.490 0.020
356 N11 C5 single 1.455 0.020
356 N11 C16 single 1.469 0.020
356 N2 C5 single 1.337 0.020
356 C16 C21 single 1.524 0.020
356 N27 C21 single 1.450 0.020
356 C32 C29 single 1.506 0.020
356 C15 N9 single 1.465 0.020
356 C4 N9 single 1.410 0.020
356 C35 C33 double 1.390 0.020
356 C33 C30 single 1.390 0.020
356 C1 N2 single 1.337 0.020
356 C1 C4 single 1.490 0.020
356 C30 C29 double 1.490 0.020
356 C29 N25 single 1.350 0.020
356 C34 C35 single 1.390 0.020
356 C28 C30 single 1.490 0.020
356 N25 C20 double 1.350 0.020
356 C31 C34 double 1.390 0.020
356 C28 C31 single 1.390 0.020
356 N24 C28 double 1.350 0.020
356 C20 N24 single 1.350 0.020
356 C20 C15 single 1.511 0.020
356 C6 N2 single 1.462 0.020
356 O10 C4 double 1.250 0.020
356 C12 C6 single 1.470 0.020
356 C18 C12 triple 1.180 0.020
356 C23 C18 single 1.470 0.020
356 H61 C6 single 1.092 0.020
356 H62 C6 single 1.092 0.020
356 H141 C14 single 1.059 0.020
356 H142 C14 single 1.059 0.020
356 H143 C14 single 1.059 0.020
356 H151 C15 single 1.092 0.020
356 H152 C15 single 1.092 0.020
356 H161 C16 single 1.092 0.020
356 H162 C16 single 1.092 0.020
356 H171 C17 single 1.092 0.020
356 H172 C17 single 1.092 0.020
356 H21 C21 single 1.099 0.020
356 H221 C22 single 1.092 0.020
356 H222 C22 single 1.092 0.020
356 H231 C23 single 1.059 0.020
356 H232 C23 single 1.059 0.020
356 H233 C23 single 1.059 0.020
356 H261 C26 single 1.092 0.020
356 H262 C26 single 1.092 0.020
356 H271 N27 single 1.010 0.020
356 H272 N27 single 1.010 0.020
356 H31 C31 single 1.083 0.020
356 H321 C32 single 1.059 0.020
356 H322 C32 single 1.059 0.020
356 H323 C32 single 1.059 0.020
356 H33 C33 single 1.083 0.020
356 H34 C34 single 1.083 0.020
356 H35 C35 single 1.083 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
356 O19 C13 N8 120.000 3.000
356 O19 C13 N9 120.000 3.000
356 N8 C13 N9 120.000 3.000
356 C13 N8 C14 120.000 3.000
356 C13 N8 C3 120.000 3.000
356 C14 N8 C3 120.000 3.000
356 N8 C14 H143 109.470 3.000
356 N8 C14 H142 109.470 3.000
356 N8 C14 H141 109.470 3.000
356 H143 C14 H142 109.470 3.000
356 H143 C14 H141 109.470 3.000
356 H142 C14 H141 109.470 3.000
356 N8 C3 N7 120.000 3.000
356 N8 C3 C1 120.000 3.000
356 N7 C3 C1 108.000 3.000
356 C3 N7 C5 108.000 3.000
356 N7 C5 N11 108.000 3.000
356 N7 C5 N2 108.000 3.000
356 N11 C5 N2 108.000 3.000
356 C5 N11 C17 109.500 3.000
356 C5 N11 C16 109.500 3.000
356 C17 N11 C16 109.470 3.000
356 N11 C17 H171 109.470 3.000
356 N11 C17 H172 109.470 3.000
356 N11 C17 C22 109.470 3.000
356 H171 C17 H172 107.900 3.000
356 H171 C17 C22 109.470 3.000
356 H172 C17 C22 109.470 3.000
356 C17 C22 H221 109.470 3.000
356 C17 C22 H222 109.470 3.000
356 C17 C22 C26 111.000 3.000
356 H221 C22 H222 107.900 3.000
356 H221 C22 C26 109.470 3.000
356 H222 C22 C26 109.470 3.000
356 C22 C26 H261 109.470 3.000
356 C22 C26 H262 109.470 3.000
356 C22 C26 C21 111.000 3.000
356 H261 C26 H262 107.900 3.000
356 H261 C26 C21 109.470 3.000
356 H262 C26 C21 109.470 3.000
356 C26 C21 H21 108.340 3.000
356 C26 C21 N27 109.470 3.000
356 C26 C21 C16 109.470 3.000
356 H21 C21 N27 109.470 3.000
356 H21 C21 C16 108.340 3.000
356 N27 C21 C16 109.470 3.000
356 C21 N27 H272 120.000 3.000
356 C21 N27 H271 120.000 3.000
356 H272 N27 H271 120.000 3.000
356 C21 C16 H162 109.470 3.000
356 C21 C16 H161 109.470 3.000
356 C21 C16 N11 109.500 3.000
356 H162 C16 H161 107.900 3.000
356 H162 C16 N11 109.470 3.000
356 H161 C16 N11 109.470 3.000
356 C5 N2 C6 126.000 3.000
356 C5 N2 C1 108.000 3.000
356 C6 N2 C1 126.000 3.000
356 N2 C6 H61 109.500 3.000
356 N2 C6 H62 109.500 3.000
356 N2 C6 C12 109.500 3.000
356 H61 C6 H62 107.900 3.000
356 H61 C6 C12 109.500 3.000
356 H62 C6 C12 109.500 3.000
356 C6 C12 C18 180.000 3.000
356 C12 C18 C23 180.000 3.000
356 C18 C23 H233 109.470 3.000
356 C18 C23 H232 109.470 3.000
356 C18 C23 H231 109.470 3.000
356 H233 C23 H232 109.470 3.000
356 H233 C23 H231 109.470 3.000
356 H232 C23 H231 109.470 3.000
356 C13 N9 C4 120.000 3.000
356 C13 N9 C15 120.000 3.000
356 C4 N9 C15 120.000 3.000
356 N9 C4 O10 120.000 3.000
356 N9 C4 C1 120.000 3.000
356 O10 C4 C1 120.000 3.000
356 C4 C1 N2 120.000 3.000
356 C4 C1 C3 120.000 3.000
356 N2 C1 C3 108.000 3.000
356 N9 C15 H151 109.470 3.000
356 N9 C15 H152 109.470 3.000
356 N9 C15 C20 109.500 3.000
356 H151 C15 H152 107.900 3.000
356 H151 C15 C20 109.470 3.000
356 H152 C15 C20 109.470 3.000
356 C15 C20 N25 120.000 3.000
356 C15 C20 N24 120.000 3.000
356 N25 C20 N24 120.000 3.000
356 C20 N25 C29 120.000 3.000
356 N25 C29 C32 120.000 3.000
356 N25 C29 C30 120.000 3.000
356 C32 C29 C30 120.000 3.000
356 C29 C32 H323 109.470 3.000
356 C29 C32 H322 109.470 3.000
356 C29 C32 H321 109.470 3.000
356 H323 C32 H322 109.470 3.000
356 H323 C32 H321 109.470 3.000
356 H322 C32 H321 109.470 3.000
356 C29 C30 C33 120.000 3.000
356 C29 C30 C28 120.000 3.000
356 C33 C30 C28 120.000 3.000
356 C30 C33 H33 120.000 3.000
356 C30 C33 C35 120.000 3.000
356 H33 C33 C35 120.000 3.000
356 C33 C35 H35 120.000 3.000
356 C33 C35 C34 120.000 3.000
356 H35 C35 C34 120.000 3.000
356 C35 C34 H34 120.000 3.000
356 C35 C34 C31 120.000 3.000
356 H34 C34 C31 120.000 3.000
356 C34 C31 H31 120.000 3.000
356 C34 C31 C28 120.000 3.000
356 H31 C31 C28 120.000 3.000
356 C31 C28 N24 120.000 3.000
356 C31 C28 C30 120.000 3.000
356 N24 C28 C30 120.000 3.000
356 C28 N24 C20 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
356 CONST_1 O19 C13 N8 C3 180.000 0.000 0
356 var_1 C13 N8 C14 H141 0.081 20.000 1
356 CONST_2 C13 N8 C3 N7 180.000 0.000 0
356 CONST_3 N8 C3 N7 C5 180.000 0.000 0
356 CONST_4 C3 N7 C5 N2 0.000 0.000 0
356 var_2 N7 C5 N11 C17 -124.747 20.000 1
356 var_3 C5 N11 C16 C21 180.000 20.000 1
356 var_4 C5 N11 C17 C22 180.000 20.000 1
356 var_5 N11 C17 C22 C26 -60.000 20.000 3
356 var_6 C17 C22 C26 C21 60.000 20.000 3
356 var_7 C22 C26 C21 C16 -60.000 20.000 3
356 var_8 C26 C21 N27 H271 -60.148 20.000 1
356 var_9 C26 C21 C16 N11 60.000 20.000 3
356 CONST_5 N7 C5 N2 C6 180.000 0.000 0
356 var_10 C5 N2 C6 C12 -89.931 20.000 1
356 var_11 N2 C6 C12 C18 -84.657 20.000 1
356 var_12 C6 C12 C18 C23 151.977 20.000 1
356 var_13 C12 C18 C23 H231 179.995 20.000 1
356 CONST_6 O19 C13 N9 C15 0.000 0.000 0
356 CONST_7 C13 N9 C4 C1 0.000 0.000 0
356 CONST_8 N9 C4 C1 N2 180.000 0.000 0
356 CONST_9 C4 C1 N2 C5 180.000 0.000 0
356 CONST_10 C4 C1 C3 N8 0.000 0.000 0
356 var_14 C13 N9 C15 C20 -90.020 20.000 1
356 var_15 N9 C15 C20 N25 -90.209 20.000 2
356 CONST_11 C15 C20 N24 C28 180.000 0.000 0
356 CONST_12 C15 C20 N25 C29 180.000 0.000 0
356 CONST_13 C20 N25 C29 C30 0.000 0.000 0
356 var_16 N25 C29 C32 H321 -90.726 20.000 1
356 CONST_14 N25 C29 C30 C33 180.000 0.000 0
356 CONST_15 C29 C30 C33 C35 180.000 0.000 0
356 CONST_16 C30 C33 C35 C34 0.000 0.000 0
356 CONST_17 C33 C35 C34 C31 0.000 0.000 0
356 CONST_18 C35 C34 C31 C28 0.000 0.000 0
356 CONST_19 C34 C31 C28 N24 180.000 0.000 0
356 CONST_20 C31 C28 C30 C29 180.000 0.000 0
356 CONST_21 C31 C28 N24 C20 180.000 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
356 chir_01 N11 C5 C16 C17 positiv
356 chir_02 C21 C16 C26 N27 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
356 plan-1 C1 0.020
356 plan-1 N2 0.020
356 plan-1 C3 0.020
356 plan-1 C4 0.020
356 plan-1 N8 0.020
356 plan-1 N9 0.020
356 plan-1 C13 0.020
356 plan-1 C5 0.020
356 plan-1 C6 0.020
356 plan-1 N7 0.020
356 plan-1 O10 0.020
356 plan-1 N11 0.020
356 plan-1 C14 0.020
356 plan-1 C15 0.020
356 plan-1 O19 0.020
356 plan-2 C20 0.020
356 plan-2 C15 0.020
356 plan-2 N24 0.020
356 plan-2 N25 0.020
356 plan-2 C29 0.020
356 plan-2 C28 0.020
356 plan-2 C30 0.020
356 plan-2 C31 0.020
356 plan-2 C33 0.020
356 plan-2 C34 0.020
356 plan-2 C35 0.020
356 plan-2 C32 0.020
356 plan-2 H31 0.020
356 plan-2 H33 0.020
356 plan-2 H34 0.020
356 plan-2 H35 0.020
356 plan-3 N27 0.020
356 plan-3 C21 0.020
356 plan-3 H271 0.020
356 plan-3 H272 0.020
# ------------------------------------------------------
|
