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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
O30 O30 'N-(3-aminopropyl)-2-({[3-(trifluorom' non-polymer 61 33 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_O30
#
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
O30 O28 O O 0.000 0.000 0.000 0.000
O30 C27 C C 0.000 -0.660 -0.029 1.022
O30 N29 N NH1 0.000 -0.484 -1.028 1.911
O30 HN29 H H 0.000 -1.032 -1.051 2.759
O30 C30 C CH2 0.000 0.502 -2.078 1.646
O30 H30 H H 0.000 1.493 -1.630 1.550
O30 H30A H H 0.000 0.245 -2.592 0.717
O30 C31 C CH2 0.000 0.503 -3.080 2.801
O30 H31 H H 0.000 -0.490 -3.526 2.896
O30 H31A H H 0.000 0.758 -2.565 3.729
O30 C32 C CH2 0.000 1.532 -4.177 2.525
O30 H32 H H 0.000 2.523 -3.729 2.430
O30 H32A H H 0.000 1.275 -4.691 1.596
O30 N33 N NH2 0.000 1.533 -5.139 3.634
O30 HN3A H H 0.000 2.390 -5.341 4.136
O30 HN33 H H 0.000 0.676 -5.607 3.906
O30 C22 C CR5 0.000 -1.648 1.023 1.288
O30 C21 C CR5 0.000 -1.334 2.250 1.995
O30 C23 C CH2 0.000 0.043 2.591 2.541
O30 H23 H H 0.000 0.807 2.335 1.804
O30 H23A H H 0.000 0.225 2.031 3.461
O30 C24 C CH2 0.000 0.100 4.092 2.836
O30 H24 H H 0.000 0.086 4.650 1.897
O30 H24A H H 0.000 1.017 4.323 3.382
O30 C25 C CH2 0.000 -1.115 4.484 3.683
O30 H25 H H 0.000 -0.992 5.506 4.050
O30 H25A H H 0.000 -1.207 3.803 4.532
O30 C26 C CH2 0.000 -2.375 4.398 2.819
O30 H26A H H 0.000 -2.367 5.196 2.073
O30 H26 H H 0.000 -3.262 4.499 3.448
O30 C20 C CR5 0.000 -2.397 3.052 2.121
O30 S19 S S2 0.000 -3.813 2.332 1.371
O30 C18 C CR5 0.000 -2.953 0.944 0.890
O30 N17 N NH1 0.000 -3.502 -0.122 0.195
O30 HN17 H H 0.000 -2.926 -0.913 -0.056
O30 C15 C C 0.000 -4.806 -0.103 -0.146
O30 O16 O O 0.000 -5.498 0.845 0.154
O30 C14 C CH2 0.000 -5.404 -1.263 -0.902
O30 H14 H H 0.000 -5.297 -2.175 -0.312
O30 H14A H H 0.000 -4.882 -1.383 -1.854
O30 N7 N NR5 0.000 -6.824 -1.003 -1.151
O30 N6 N NRD5 0.000 -7.361 -0.354 -2.273
O30 C8 C CR5 0.000 -7.844 -1.345 -0.346
O30 C13 C CH2 0.000 -7.781 -2.058 0.981
O30 H13 H H 0.000 -6.974 -1.645 1.589
O30 H13A H H 0.000 -7.607 -3.125 0.823
O30 C12 C CH2 0.000 -9.118 -1.860 1.702
O30 H12 H H 0.000 -9.204 -0.820 2.025
O30 H12A H H 0.000 -9.160 -2.515 2.575
O30 C11 C CH2 0.000 -10.271 -2.198 0.752
O30 H11 H H 0.000 -11.206 -2.233 1.313
O30 H11A H H 0.000 -10.088 -3.171 0.291
O30 C10 C CH2 0.000 -10.367 -1.124 -0.339
O30 H10 H H 0.000 -10.718 -0.185 0.093
O30 H10A H H 0.000 -11.059 -1.446 -1.119
O30 C9 C CR5 0.000 -8.994 -0.925 -0.932
O30 C5 C CR5 0.000 -8.664 -0.312 -2.138
O30 C2 C CT 0.000 -9.636 0.298 -3.116
O30 F1 F F 0.000 -8.945 0.719 -4.258
O30 F3 F F 0.000 -10.268 1.395 -2.522
O30 F4 F F 0.000 -10.594 -0.655 -3.476
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
O30 O28 n/a C27 START
O30 C27 O28 C22 .
O30 N29 C27 C30 .
O30 HN29 N29 . .
O30 C30 N29 C31 .
O30 H30 C30 . .
O30 H30A C30 . .
O30 C31 C30 C32 .
O30 H31 C31 . .
O30 H31A C31 . .
O30 C32 C31 N33 .
O30 H32 C32 . .
O30 H32A C32 . .
O30 N33 C32 HN33 .
O30 HN3A N33 . .
O30 HN33 N33 . .
O30 C22 C27 C18 .
O30 C21 C22 C23 .
O30 C23 C21 C24 .
O30 H23 C23 . .
O30 H23A C23 . .
O30 C24 C23 C25 .
O30 H24 C24 . .
O30 H24A C24 . .
O30 C25 C24 C26 .
O30 H25 C25 . .
O30 H25A C25 . .
O30 C26 C25 C20 .
O30 H26A C26 . .
O30 H26 C26 . .
O30 C20 C26 S19 .
O30 S19 C20 . .
O30 C18 C22 N17 .
O30 N17 C18 C15 .
O30 HN17 N17 . .
O30 C15 N17 C14 .
O30 O16 C15 . .
O30 C14 C15 N7 .
O30 H14 C14 . .
O30 H14A C14 . .
O30 N7 C14 C8 .
O30 N6 N7 . .
O30 C8 N7 C13 .
O30 C13 C8 C12 .
O30 H13 C13 . .
O30 H13A C13 . .
O30 C12 C13 C11 .
O30 H12 C12 . .
O30 H12A C12 . .
O30 C11 C12 C10 .
O30 H11 C11 . .
O30 H11A C11 . .
O30 C10 C11 C9 .
O30 H10 C10 . .
O30 H10A C10 . .
O30 C9 C10 C5 .
O30 C5 C9 C2 .
O30 C2 C5 F4 .
O30 F1 C2 . .
O30 F3 C2 . .
O30 F4 C2 . END
O30 C5 N6 . ADD
O30 C8 C9 . ADD
O30 C18 S19 . ADD
O30 C20 C21 . 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
O30 F1 C2 single 1.320 0.020
O30 C2 C5 single 1.500 0.020
O30 F3 C2 single 1.320 0.020
O30 F4 C2 single 1.320 0.020
O30 C5 C9 single 1.490 0.020
O30 C5 N6 double 1.350 0.020
O30 N6 N7 single 1.402 0.020
O30 N7 C14 single 1.462 0.020
O30 C8 N7 single 1.337 0.020
O30 C13 C8 single 1.510 0.020
O30 C8 C9 double 1.490 0.020
O30 C9 C10 single 1.510 0.020
O30 C10 C11 single 1.524 0.020
O30 H10 C10 single 1.092 0.020
O30 H10A C10 single 1.092 0.020
O30 C11 C12 single 1.524 0.020
O30 H11 C11 single 1.092 0.020
O30 H11A C11 single 1.092 0.020
O30 C12 C13 single 1.524 0.020
O30 H12 C12 single 1.092 0.020
O30 H12A C12 single 1.092 0.020
O30 H13 C13 single 1.092 0.020
O30 H13A C13 single 1.092 0.020
O30 C14 C15 single 1.510 0.020
O30 H14 C14 single 1.092 0.020
O30 H14A C14 single 1.092 0.020
O30 C15 N17 single 1.330 0.020
O30 O16 C15 double 1.220 0.020
O30 N17 C18 single 1.350 0.020
O30 HN17 N17 single 1.010 0.020
O30 C18 C22 double 1.490 0.020
O30 C18 S19 single 1.745 0.020
O30 S19 C20 single 1.745 0.020
O30 C20 C21 double 1.490 0.020
O30 C20 C26 single 1.510 0.020
O30 C21 C22 single 1.490 0.020
O30 C23 C21 single 1.510 0.020
O30 C22 C27 single 1.490 0.020
O30 C24 C23 single 1.524 0.020
O30 H23 C23 single 1.092 0.020
O30 H23A C23 single 1.092 0.020
O30 C25 C24 single 1.524 0.020
O30 H24 C24 single 1.092 0.020
O30 H24A C24 single 1.092 0.020
O30 C26 C25 single 1.524 0.020
O30 H25 C25 single 1.092 0.020
O30 H25A C25 single 1.092 0.020
O30 H26 C26 single 1.092 0.020
O30 H26A C26 single 1.092 0.020
O30 C27 O28 double 1.220 0.020
O30 N29 C27 single 1.330 0.020
O30 C30 N29 single 1.450 0.020
O30 HN29 N29 single 1.010 0.020
O30 C31 C30 single 1.524 0.020
O30 H30 C30 single 1.092 0.020
O30 H30A C30 single 1.092 0.020
O30 C32 C31 single 1.524 0.020
O30 H31 C31 single 1.092 0.020
O30 H31A C31 single 1.092 0.020
O30 N33 C32 single 1.450 0.020
O30 H32 C32 single 1.092 0.020
O30 H32A C32 single 1.092 0.020
O30 HN33 N33 single 1.010 0.020
O30 HN3A N33 single 1.010 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
O30 O28 C27 N29 123.000 3.000
O30 O28 C27 C22 120.500 3.000
O30 N29 C27 C22 120.000 3.000
O30 C27 N29 HN29 120.000 3.000
O30 C27 N29 C30 121.500 3.000
O30 HN29 N29 C30 118.500 3.000
O30 N29 C30 H30 109.470 3.000
O30 N29 C30 H30A 109.470 3.000
O30 N29 C30 C31 112.000 3.000
O30 H30 C30 H30A 107.900 3.000
O30 H30 C30 C31 109.470 3.000
O30 H30A C30 C31 109.470 3.000
O30 C30 C31 H31 109.470 3.000
O30 C30 C31 H31A 109.470 3.000
O30 C30 C31 C32 111.000 3.000
O30 H31 C31 H31A 107.900 3.000
O30 H31 C31 C32 109.470 3.000
O30 H31A C31 C32 109.470 3.000
O30 C31 C32 H32 109.470 3.000
O30 C31 C32 H32A 109.470 3.000
O30 C31 C32 N33 109.470 3.000
O30 H32 C32 H32A 107.900 3.000
O30 H32 C32 N33 109.470 3.000
O30 H32A C32 N33 109.470 3.000
O30 C32 N33 HN3A 120.000 3.000
O30 C32 N33 HN33 120.000 3.000
O30 HN3A N33 HN33 120.000 3.000
O30 C27 C22 C21 117.000 3.000
O30 C27 C22 C18 117.000 3.000
O30 C21 C22 C18 108.000 3.000
O30 C22 C21 C23 126.000 3.000
O30 C22 C21 C20 108.000 3.000
O30 C23 C21 C20 126.000 3.000
O30 C21 C23 H23 109.470 3.000
O30 C21 C23 H23A 109.470 3.000
O30 C21 C23 C24 109.470 3.000
O30 H23 C23 H23A 107.900 3.000
O30 H23 C23 C24 109.470 3.000
O30 H23A C23 C24 109.470 3.000
O30 C23 C24 H24 109.470 3.000
O30 C23 C24 H24A 109.470 3.000
O30 C23 C24 C25 111.000 3.000
O30 H24 C24 H24A 107.900 3.000
O30 H24 C24 C25 109.470 3.000
O30 H24A C24 C25 109.470 3.000
O30 C24 C25 H25 109.470 3.000
O30 C24 C25 H25A 109.470 3.000
O30 C24 C25 C26 111.000 3.000
O30 H25 C25 H25A 107.900 3.000
O30 H25 C25 C26 109.470 3.000
O30 H25A C25 C26 109.470 3.000
O30 C25 C26 H26A 109.470 3.000
O30 C25 C26 H26 109.470 3.000
O30 C25 C26 C20 109.470 3.000
O30 H26A C26 H26 107.900 3.000
O30 H26A C26 C20 109.470 3.000
O30 H26 C26 C20 109.470 3.000
O30 C26 C20 S19 108.000 3.000
O30 C26 C20 C21 126.000 3.000
O30 S19 C20 C21 108.000 3.000
O30 C20 S19 C18 92.713 3.000
O30 C22 C18 N17 108.000 3.000
O30 C22 C18 S19 108.000 3.000
O30 N17 C18 S19 108.000 3.000
O30 C18 N17 HN17 120.000 3.000
O30 C18 N17 C15 120.000 3.000
O30 HN17 N17 C15 120.000 3.000
O30 N17 C15 O16 123.000 3.000
O30 N17 C15 C14 116.500 3.000
O30 O16 C15 C14 120.500 3.000
O30 C15 C14 H14 109.470 3.000
O30 C15 C14 H14A 109.470 3.000
O30 C15 C14 N7 109.500 3.000
O30 H14 C14 H14A 107.900 3.000
O30 H14 C14 N7 109.500 3.000
O30 H14A C14 N7 109.500 3.000
O30 C14 N7 N6 108.000 3.000
O30 C14 N7 C8 126.000 3.000
O30 N6 N7 C8 108.000 3.000
O30 N7 N6 C5 108.000 3.000
O30 N7 C8 C13 126.000 3.000
O30 N7 C8 C9 108.000 3.000
O30 C13 C8 C9 126.000 3.000
O30 C8 C13 H13 109.470 3.000
O30 C8 C13 H13A 109.470 3.000
O30 C8 C13 C12 109.470 3.000
O30 H13 C13 H13A 107.900 3.000
O30 H13 C13 C12 109.470 3.000
O30 H13A C13 C12 109.470 3.000
O30 C13 C12 H12 109.470 3.000
O30 C13 C12 H12A 109.470 3.000
O30 C13 C12 C11 111.000 3.000
O30 H12 C12 H12A 107.900 3.000
O30 H12 C12 C11 109.470 3.000
O30 H12A C12 C11 109.470 3.000
O30 C12 C11 H11 109.470 3.000
O30 C12 C11 H11A 109.470 3.000
O30 C12 C11 C10 111.000 3.000
O30 H11 C11 H11A 107.900 3.000
O30 H11 C11 C10 109.470 3.000
O30 H11A C11 C10 109.470 3.000
O30 C11 C10 H10 109.470 3.000
O30 C11 C10 H10A 109.470 3.000
O30 C11 C10 C9 109.470 3.000
O30 H10 C10 H10A 107.900 3.000
O30 H10 C10 C9 109.470 3.000
O30 H10A C10 C9 109.470 3.000
O30 C10 C9 C5 126.000 3.000
O30 C10 C9 C8 126.000 3.000
O30 C5 C9 C8 108.000 3.000
O30 C9 C5 C2 126.000 3.000
O30 C9 C5 N6 108.000 3.000
O30 C2 C5 N6 108.000 3.000
O30 C5 C2 F1 109.500 3.000
O30 C5 C2 F3 109.500 3.000
O30 C5 C2 F4 109.500 3.000
O30 F1 C2 F3 109.470 3.000
O30 F1 C2 F4 109.470 3.000
O30 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
O30 CONST_1 O28 C27 N29 C30 0.000 0.000 0
O30 var_1 C27 N29 C30 C31 -179.994 20.000 3
O30 var_2 N29 C30 C31 C32 -179.983 20.000 3
O30 var_3 C30 C31 C32 N33 179.995 20.000 3
O30 var_4 C31 C32 N33 HN33 56.062 20.000 1
O30 var_5 O28 C27 C22 C18 90.028 20.000 1
O30 CONST_2 C27 C22 C21 C23 0.000 0.000 0
O30 var_6 C22 C21 C23 C24 150.000 20.000 2
O30 var_7 C21 C23 C24 C25 60.000 20.000 3
O30 var_8 C23 C24 C25 C26 -60.000 20.000 3
O30 var_9 C24 C25 C26 C20 60.000 20.000 3
O30 var_10 C25 C26 C20 S19 150.000 20.000 2
O30 CONST_3 C26 C20 C21 C22 180.000 0.000 0
O30 CONST_4 C26 C20 S19 C18 180.000 0.000 0
O30 CONST_5 C27 C22 C18 N17 0.000 0.000 0
O30 CONST_6 C22 C18 S19 C20 0.000 0.000 0
O30 var_11 C22 C18 N17 C15 179.725 20.000 1
O30 CONST_7 C18 N17 C15 C14 180.000 0.000 0
O30 var_12 N17 C15 C14 N7 -179.999 20.000 3
O30 var_13 C15 C14 N7 C8 -89.968 20.000 1
O30 CONST_8 C14 N7 N6 C5 180.000 0.000 0
O30 CONST_9 C14 N7 C8 C13 0.000 0.000 0
O30 CONST_10 N7 C8 C9 C10 180.000 0.000 0
O30 var_14 N7 C8 C13 C12 150.000 20.000 2
O30 var_15 C8 C13 C12 C11 60.000 20.000 3
O30 var_16 C13 C12 C11 C10 -60.000 20.000 3
O30 var_17 C12 C11 C10 C9 60.000 20.000 3
O30 var_18 C11 C10 C9 C5 150.000 20.000 2
O30 CONST_11 C10 C9 C5 C2 0.000 0.000 0
O30 CONST_12 C9 C5 N6 N7 0.000 0.000 0
O30 var_19 C9 C5 C2 F4 -55.271 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
O30 chir_01 C2 F1 F3 F4 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
O30 plan-1 C5 0.020
O30 plan-1 C2 0.020
O30 plan-1 N6 0.020
O30 plan-1 C9 0.020
O30 plan-1 N7 0.020
O30 plan-1 C8 0.020
O30 plan-1 C14 0.020
O30 plan-1 C13 0.020
O30 plan-1 C10 0.020
O30 plan-2 C15 0.020
O30 plan-2 C14 0.020
O30 plan-2 O16 0.020
O30 plan-2 N17 0.020
O30 plan-2 HN17 0.020
O30 plan-3 N17 0.020
O30 plan-3 C15 0.020
O30 plan-3 C18 0.020
O30 plan-3 HN17 0.020
O30 plan-4 C18 0.020
O30 plan-4 N17 0.020
O30 plan-4 S19 0.020
O30 plan-4 C22 0.020
O30 plan-4 C20 0.020
O30 plan-4 C21 0.020
O30 plan-4 C26 0.020
O30 plan-4 C23 0.020
O30 plan-4 C27 0.020
O30 plan-4 HN17 0.020
O30 plan-5 C27 0.020
O30 plan-5 C22 0.020
O30 plan-5 O28 0.020
O30 plan-5 N29 0.020
O30 plan-5 HN29 0.020
O30 plan-6 N29 0.020
O30 plan-6 C27 0.020
O30 plan-6 C30 0.020
O30 plan-6 HN29 0.020
O30 plan-7 N33 0.020
O30 plan-7 C32 0.020
O30 plan-7 HN33 0.020
O30 plan-7 HN3A 0.020
# ------------------------------------------------------
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