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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
O27 O27 'N-[(3R)-pyrrolidin-3-yl]-2-({[3-(tri' non-polymer 62 34 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O27
#
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
O27 O28 O O 0.000 0.000 0.000 0.000
O27 C27 C C 0.000 -0.876 -0.046 0.844
O27 N29 N NH1 0.000 -0.867 -1.022 1.772
O27 HN29 H H 0.000 -1.593 -1.059 2.473
O27 C30 C CH1 0.000 0.197 -2.030 1.766
O27 H30 H H 0.000 0.487 -2.271 0.734
O27 C34 C CH2 0.000 -0.267 -3.306 2.505
O27 H34 H H 0.000 -0.569 -4.101 1.820
O27 H34A H H 0.000 -1.076 -3.110 3.212
O27 C33 C CH2 0.000 1.004 -3.740 3.277
O27 H33 H H 0.000 1.711 -4.282 2.645
O27 H33A H H 0.000 0.771 -4.342 4.158
O27 N32 N NH1 0.000 1.603 -2.450 3.700
O27 HN32 H H 0.000 2.047 -2.245 4.584
O27 C31 C CH2 0.000 1.415 -1.525 2.561
O27 H31A H H 0.000 2.297 -1.525 1.917
O27 H31 H H 0.000 1.225 -0.510 2.916
O27 C22 C CR5 0.000 -1.940 0.962 0.851
O27 C21 C CR5 0.000 -1.851 2.213 1.581
O27 C23 C CH2 0.000 -0.652 2.625 2.422
O27 H23 H H 0.000 0.271 2.392 1.886
O27 H23A H H 0.000 -0.666 2.087 3.372
O27 C24 C CH2 0.000 -0.728 4.131 2.684
O27 H24 H H 0.000 -0.548 4.674 1.753
O27 H24A H H 0.000 0.028 4.412 3.420
O27 C25 C CH2 0.000 -2.120 4.479 3.219
O27 H25 H H 0.000 -2.128 5.510 3.579
O27 H25A H H 0.000 -2.377 3.806 4.040
O27 C26 C CH2 0.000 -3.142 4.323 2.089
O27 H26A H H 0.000 -2.994 5.109 1.345
O27 H26 H H 0.000 -4.154 4.392 2.493
O27 C20 C CR5 0.000 -2.947 2.967 1.439
O27 S19 S S2 0.000 -4.119 2.172 0.402
O27 C18 C CR5 0.000 -3.115 0.819 0.165
O27 N17 N NH1 0.000 -3.445 -0.282 -0.611
O27 HN17 H H 0.000 -2.796 -1.051 -0.698
O27 C15 C C 0.000 -4.631 -0.327 -1.247
O27 O16 O O 0.000 -5.412 0.596 -1.141
O27 C14 C CH2 0.000 -4.990 -1.523 -2.091
O27 H14 H H 0.000 -4.990 -2.420 -1.468
O27 H14A H H 0.000 -4.256 -1.637 -2.891
O27 N7 N NR5 0.000 -6.322 -1.329 -2.671
O27 N6 N NRD5 0.000 -6.606 -0.723 -3.903
O27 C8 C CR5 0.000 -7.487 -1.703 -2.118
O27 C13 C CH2 0.000 -7.710 -2.390 -0.794
O27 H13 H H 0.000 -7.084 -1.932 -0.026
O27 H13A H H 0.000 -7.462 -3.450 -0.879
O27 C12 C CH2 0.000 -9.186 -2.238 -0.411
O27 H12 H H 0.000 -9.385 -1.198 -0.144
O27 H12A H H 0.000 -9.405 -2.881 0.445
O27 C11 C CH2 0.000 -10.070 -2.643 -1.594
O27 H11 H H 0.000 -11.109 -2.708 -1.265
O27 H11A H H 0.000 -9.748 -3.614 -1.974
O27 C10 C CH2 0.000 -9.949 -1.592 -2.705
O27 H10 H H 0.000 -10.429 -0.662 -2.393
O27 H10A H H 0.000 -10.425 -1.957 -3.618
O27 C9 C CR5 0.000 -8.484 -1.342 -2.966
O27 C5 C CR5 0.000 -7.905 -0.737 -4.078
O27 C2 C CT 0.000 -8.642 -0.186 -5.271
O27 F1 F F 0.000 -7.722 0.246 -6.231
O27 F3 F F 0.000 -9.439 0.893 -4.870
O27 F4 F F 0.000 -9.453 -1.184 -5.820
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
O27 O28 n/a C27 START
O27 C27 O28 C22 .
O27 N29 C27 C30 .
O27 HN29 N29 . .
O27 C30 N29 C34 .
O27 H30 C30 . .
O27 C34 C30 C33 .
O27 H34 C34 . .
O27 H34A C34 . .
O27 C33 C34 N32 .
O27 H33 C33 . .
O27 H33A C33 . .
O27 N32 C33 C31 .
O27 HN32 N32 . .
O27 C31 N32 H31 .
O27 H31A C31 . .
O27 H31 C31 . .
O27 C22 C27 C18 .
O27 C21 C22 C23 .
O27 C23 C21 C24 .
O27 H23 C23 . .
O27 H23A C23 . .
O27 C24 C23 C25 .
O27 H24 C24 . .
O27 H24A C24 . .
O27 C25 C24 C26 .
O27 H25 C25 . .
O27 H25A C25 . .
O27 C26 C25 C20 .
O27 H26A C26 . .
O27 H26 C26 . .
O27 C20 C26 S19 .
O27 S19 C20 . .
O27 C18 C22 N17 .
O27 N17 C18 C15 .
O27 HN17 N17 . .
O27 C15 N17 C14 .
O27 O16 C15 . .
O27 C14 C15 N7 .
O27 H14 C14 . .
O27 H14A C14 . .
O27 N7 C14 C8 .
O27 N6 N7 . .
O27 C8 N7 C13 .
O27 C13 C8 C12 .
O27 H13 C13 . .
O27 H13A C13 . .
O27 C12 C13 C11 .
O27 H12 C12 . .
O27 H12A C12 . .
O27 C11 C12 C10 .
O27 H11 C11 . .
O27 H11A C11 . .
O27 C10 C11 C9 .
O27 H10 C10 . .
O27 H10A C10 . .
O27 C9 C10 C5 .
O27 C5 C9 C2 .
O27 C2 C5 F4 .
O27 F1 C2 . .
O27 F3 C2 . .
O27 F4 C2 . END
O27 C5 N6 . ADD
O27 C8 C9 . ADD
O27 C18 S19 . ADD
O27 C20 C21 . ADD
O27 C30 C31 . 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
O27 F1 C2 single 1.320 0.020
O27 C2 C5 single 1.500 0.020
O27 F3 C2 single 1.320 0.020
O27 F4 C2 single 1.320 0.020
O27 C5 C9 single 1.490 0.020
O27 C5 N6 double 1.350 0.020
O27 N6 N7 single 1.402 0.020
O27 N7 C14 single 1.462 0.020
O27 C8 N7 single 1.337 0.020
O27 C13 C8 single 1.510 0.020
O27 C8 C9 double 1.490 0.020
O27 C9 C10 single 1.510 0.020
O27 C10 C11 single 1.524 0.020
O27 H10 C10 single 1.092 0.020
O27 H10A C10 single 1.092 0.020
O27 C11 C12 single 1.524 0.020
O27 H11 C11 single 1.092 0.020
O27 H11A C11 single 1.092 0.020
O27 C12 C13 single 1.524 0.020
O27 H12 C12 single 1.092 0.020
O27 H12A C12 single 1.092 0.020
O27 H13 C13 single 1.092 0.020
O27 H13A C13 single 1.092 0.020
O27 C14 C15 single 1.510 0.020
O27 H14 C14 single 1.092 0.020
O27 H14A C14 single 1.092 0.020
O27 C15 N17 single 1.330 0.020
O27 O16 C15 double 1.220 0.020
O27 N17 C18 single 1.350 0.020
O27 HN17 N17 single 1.010 0.020
O27 C18 C22 double 1.490 0.020
O27 C18 S19 single 1.745 0.020
O27 S19 C20 single 1.745 0.020
O27 C20 C21 double 1.490 0.020
O27 C20 C26 single 1.510 0.020
O27 C21 C22 single 1.490 0.020
O27 C23 C21 single 1.510 0.020
O27 C22 C27 single 1.490 0.020
O27 C24 C23 single 1.524 0.020
O27 H23 C23 single 1.092 0.020
O27 H23A C23 single 1.092 0.020
O27 C25 C24 single 1.524 0.020
O27 H24 C24 single 1.092 0.020
O27 H24A C24 single 1.092 0.020
O27 C26 C25 single 1.524 0.020
O27 H25 C25 single 1.092 0.020
O27 H25A C25 single 1.092 0.020
O27 H26 C26 single 1.092 0.020
O27 H26A C26 single 1.092 0.020
O27 C27 O28 double 1.220 0.020
O27 N29 C27 single 1.330 0.020
O27 C30 N29 single 1.450 0.020
O27 HN29 N29 single 1.010 0.020
O27 C34 C30 single 1.524 0.020
O27 C30 C31 single 1.524 0.020
O27 H30 C30 single 1.099 0.020
O27 C31 N32 single 1.450 0.020
O27 H31 C31 single 1.092 0.020
O27 H31A C31 single 1.092 0.020
O27 N32 C33 single 1.450 0.020
O27 HN32 N32 single 1.010 0.020
O27 C33 C34 single 1.524 0.020
O27 H33 C33 single 1.092 0.020
O27 H33A C33 single 1.092 0.020
O27 H34 C34 single 1.092 0.020
O27 H34A C34 single 1.092 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
O27 O28 C27 N29 123.000 3.000
O27 O28 C27 C22 120.500 3.000
O27 N29 C27 C22 120.000 3.000
O27 C27 N29 HN29 120.000 3.000
O27 C27 N29 C30 121.500 3.000
O27 HN29 N29 C30 118.500 3.000
O27 N29 C30 H30 108.550 3.000
O27 N29 C30 C34 110.000 3.000
O27 N29 C30 C31 110.000 3.000
O27 H30 C30 C34 108.340 3.000
O27 H30 C30 C31 108.340 3.000
O27 C34 C30 C31 109.470 3.000
O27 C30 C34 H34 109.470 3.000
O27 C30 C34 H34A 109.470 3.000
O27 C30 C34 C33 111.000 3.000
O27 H34 C34 H34A 107.900 3.000
O27 H34 C34 C33 109.470 3.000
O27 H34A C34 C33 109.470 3.000
O27 C34 C33 H33 109.470 3.000
O27 C34 C33 H33A 109.470 3.000
O27 C34 C33 N32 112.000 3.000
O27 H33 C33 H33A 107.900 3.000
O27 H33 C33 N32 109.470 3.000
O27 H33A C33 N32 109.470 3.000
O27 C33 N32 HN32 118.500 3.000
O27 C33 N32 C31 120.000 3.000
O27 HN32 N32 C31 118.500 3.000
O27 N32 C31 H31A 109.470 3.000
O27 N32 C31 H31 109.470 3.000
O27 N32 C31 C30 110.000 3.000
O27 H31A C31 H31 107.900 3.000
O27 H31A C31 C30 109.470 3.000
O27 H31 C31 C30 109.470 3.000
O27 C27 C22 C21 117.000 3.000
O27 C27 C22 C18 117.000 3.000
O27 C21 C22 C18 108.000 3.000
O27 C22 C21 C23 126.000 3.000
O27 C22 C21 C20 108.000 3.000
O27 C23 C21 C20 126.000 3.000
O27 C21 C23 H23 109.470 3.000
O27 C21 C23 H23A 109.470 3.000
O27 C21 C23 C24 109.470 3.000
O27 H23 C23 H23A 107.900 3.000
O27 H23 C23 C24 109.470 3.000
O27 H23A C23 C24 109.470 3.000
O27 C23 C24 H24 109.470 3.000
O27 C23 C24 H24A 109.470 3.000
O27 C23 C24 C25 111.000 3.000
O27 H24 C24 H24A 107.900 3.000
O27 H24 C24 C25 109.470 3.000
O27 H24A C24 C25 109.470 3.000
O27 C24 C25 H25 109.470 3.000
O27 C24 C25 H25A 109.470 3.000
O27 C24 C25 C26 111.000 3.000
O27 H25 C25 H25A 107.900 3.000
O27 H25 C25 C26 109.470 3.000
O27 H25A C25 C26 109.470 3.000
O27 C25 C26 H26A 109.470 3.000
O27 C25 C26 H26 109.470 3.000
O27 C25 C26 C20 109.470 3.000
O27 H26A C26 H26 107.900 3.000
O27 H26A C26 C20 109.470 3.000
O27 H26 C26 C20 109.470 3.000
O27 C26 C20 S19 108.000 3.000
O27 C26 C20 C21 126.000 3.000
O27 S19 C20 C21 108.000 3.000
O27 C20 S19 C18 92.770 3.000
O27 C22 C18 N17 108.000 3.000
O27 C22 C18 S19 108.000 3.000
O27 N17 C18 S19 108.000 3.000
O27 C18 N17 HN17 120.000 3.000
O27 C18 N17 C15 120.000 3.000
O27 HN17 N17 C15 120.000 3.000
O27 N17 C15 O16 123.000 3.000
O27 N17 C15 C14 116.500 3.000
O27 O16 C15 C14 120.500 3.000
O27 C15 C14 H14 109.470 3.000
O27 C15 C14 H14A 109.470 3.000
O27 C15 C14 N7 109.500 3.000
O27 H14 C14 H14A 107.900 3.000
O27 H14 C14 N7 109.500 3.000
O27 H14A C14 N7 109.500 3.000
O27 C14 N7 N6 108.000 3.000
O27 C14 N7 C8 126.000 3.000
O27 N6 N7 C8 108.000 3.000
O27 N7 N6 C5 108.000 3.000
O27 N7 C8 C13 126.000 3.000
O27 N7 C8 C9 108.000 3.000
O27 C13 C8 C9 126.000 3.000
O27 C8 C13 H13 109.470 3.000
O27 C8 C13 H13A 109.470 3.000
O27 C8 C13 C12 109.470 3.000
O27 H13 C13 H13A 107.900 3.000
O27 H13 C13 C12 109.470 3.000
O27 H13A C13 C12 109.470 3.000
O27 C13 C12 H12 109.470 3.000
O27 C13 C12 H12A 109.470 3.000
O27 C13 C12 C11 111.000 3.000
O27 H12 C12 H12A 107.900 3.000
O27 H12 C12 C11 109.470 3.000
O27 H12A C12 C11 109.470 3.000
O27 C12 C11 H11 109.470 3.000
O27 C12 C11 H11A 109.470 3.000
O27 C12 C11 C10 111.000 3.000
O27 H11 C11 H11A 107.900 3.000
O27 H11 C11 C10 109.470 3.000
O27 H11A C11 C10 109.470 3.000
O27 C11 C10 H10 109.470 3.000
O27 C11 C10 H10A 109.470 3.000
O27 C11 C10 C9 109.470 3.000
O27 H10 C10 H10A 107.900 3.000
O27 H10 C10 C9 109.470 3.000
O27 H10A C10 C9 109.470 3.000
O27 C10 C9 C5 126.000 3.000
O27 C10 C9 C8 126.000 3.000
O27 C5 C9 C8 108.000 3.000
O27 C9 C5 C2 126.000 3.000
O27 C9 C5 N6 108.000 3.000
O27 C2 C5 N6 108.000 3.000
O27 C5 C2 F1 109.500 3.000
O27 C5 C2 F3 109.500 3.000
O27 C5 C2 F4 109.500 3.000
O27 F1 C2 F3 109.470 3.000
O27 F1 C2 F4 109.470 3.000
O27 F3 C2 F4 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
O27 CONST_1 O28 C27 N29 C30 0.000 0.000 0
O27 var_1 C27 N29 C30 C34 -157.782 20.000 3
O27 var_2 N29 C30 C31 N32 120.000 20.000 3
O27 var_3 N29 C30 C34 C33 -150.000 20.000 3
O27 var_4 C30 C34 C33 N32 30.000 20.000 3
O27 var_5 C34 C33 N32 C31 -30.000 20.000 3
O27 var_6 C33 N32 C31 C30 30.000 20.000 3
O27 var_7 O28 C27 C22 C18 90.029 20.000 1
O27 CONST_2 C27 C22 C21 C23 0.000 0.000 0
O27 var_8 C22 C21 C23 C24 150.000 20.000 2
O27 var_9 C21 C23 C24 C25 60.000 20.000 3
O27 var_10 C23 C24 C25 C26 -60.000 20.000 3
O27 var_11 C24 C25 C26 C20 60.000 20.000 3
O27 var_12 C25 C26 C20 S19 150.000 20.000 2
O27 CONST_3 C26 C20 C21 C22 180.000 0.000 0
O27 CONST_4 C26 C20 S19 C18 180.000 0.000 0
O27 CONST_5 C27 C22 C18 N17 0.000 0.000 0
O27 CONST_6 C22 C18 S19 C20 0.000 0.000 0
O27 var_13 C22 C18 N17 C15 -179.985 20.000 1
O27 CONST_7 C18 N17 C15 C14 180.000 0.000 0
O27 var_14 N17 C15 C14 N7 179.974 20.000 3
O27 var_15 C15 C14 N7 C8 -90.063 20.000 1
O27 CONST_8 C14 N7 N6 C5 180.000 0.000 0
O27 CONST_9 C14 N7 C8 C13 0.000 0.000 0
O27 CONST_10 N7 C8 C9 C10 180.000 0.000 0
O27 var_16 N7 C8 C13 C12 150.000 20.000 2
O27 var_17 C8 C13 C12 C11 60.000 20.000 3
O27 var_18 C13 C12 C11 C10 -60.000 20.000 3
O27 var_19 C12 C11 C10 C9 60.000 20.000 3
O27 var_20 C11 C10 C9 C5 150.000 20.000 2
O27 CONST_11 C10 C9 C5 C2 0.000 0.000 0
O27 CONST_12 C9 C5 N6 N7 0.000 0.000 0
O27 var_21 C9 C5 C2 F4 -55.297 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
O27 chir_01 C2 F1 F3 F4 negativ
O27 chir_02 C30 N29 C31 C34 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
O27 plan-1 C5 0.020
O27 plan-1 C2 0.020
O27 plan-1 N6 0.020
O27 plan-1 C9 0.020
O27 plan-1 N7 0.020
O27 plan-1 C8 0.020
O27 plan-1 C14 0.020
O27 plan-1 C13 0.020
O27 plan-1 C10 0.020
O27 plan-2 C15 0.020
O27 plan-2 C14 0.020
O27 plan-2 O16 0.020
O27 plan-2 N17 0.020
O27 plan-2 HN17 0.020
O27 plan-3 N17 0.020
O27 plan-3 C15 0.020
O27 plan-3 C18 0.020
O27 plan-3 HN17 0.020
O27 plan-4 C18 0.020
O27 plan-4 N17 0.020
O27 plan-4 S19 0.020
O27 plan-4 C22 0.020
O27 plan-4 C20 0.020
O27 plan-4 C21 0.020
O27 plan-4 C26 0.020
O27 plan-4 C23 0.020
O27 plan-4 C27 0.020
O27 plan-4 HN17 0.020
O27 plan-5 C27 0.020
O27 plan-5 C22 0.020
O27 plan-5 O28 0.020
O27 plan-5 N29 0.020
O27 plan-5 HN29 0.020
O27 plan-6 N29 0.020
O27 plan-6 C27 0.020
O27 plan-6 C30 0.020
O27 plan-6 HN29 0.020
O27 plan-7 N32 0.020
O27 plan-7 C31 0.020
O27 plan-7 C33 0.020
O27 plan-7 HN32 0.020
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