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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
084 084 '4-[5-[2-(1-PHENYL-ETHYLAMINO)-PYRIMI' non-polymer 66 37 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_084
#
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
084 F47 F F 0.000 0.000 0.000 0.000
084 C44 C CT 0.000 -1.047 -0.900 -0.224
084 F45 F F 0.000 -0.713 -2.147 0.314
084 F46 F F 0.000 -1.265 -1.029 -1.600
084 C29 C CR6 0.000 -2.300 -0.386 0.437
084 C28 C CR16 0.000 -2.827 0.833 0.062
084 H28 H H 0.000 -2.344 1.419 -0.710
084 C30 C CR16 0.000 -2.924 -1.141 1.416
084 H30 H H 0.000 -2.510 -2.099 1.704
084 C31 C CR16 0.000 -4.075 -0.676 2.027
084 H31 H H 0.000 -4.559 -1.271 2.791
084 C32 C CR16 0.000 -4.607 0.544 1.665
084 H32 H H 0.000 -5.507 0.908 2.145
084 C11 C CR6 0.000 -3.983 1.310 0.679
084 C5 C CR5 0.000 -4.550 2.620 0.286
084 C1 C CR5 0.000 -5.893 2.919 0.127
084 N2 N NR5 0.000 -5.949 4.244 -0.242
084 C6 C CH3 0.000 -7.162 5.018 -0.518
084 H63 H H 0.000 -6.942 5.767 -1.232
084 H62 H H 0.000 -7.908 4.372 -0.897
084 H61 H H 0.000 -7.499 5.467 0.377
084 C3 C CR5 0.000 -4.680 4.699 -0.302
084 C10 C CH1 0.000 -4.277 6.105 -0.670
084 H10 H H 0.000 -5.175 6.701 -0.886
084 C17 C CH2 0.000 -3.372 6.072 -1.905
084 H171 H H 0.000 -3.936 5.695 -2.761
084 H172 H H 0.000 -2.519 5.418 -1.716
084 C16 C CH2 0.000 -2.876 7.488 -2.203
084 H161 H H 0.000 -3.734 8.143 -2.370
084 H162 H H 0.000 -2.253 7.471 -3.099
084 N15 N NH1 0.000 -2.091 7.988 -1.069
084 H15 H H 0.000 -1.104 8.201 -1.073
084 C14 C CH2 0.000 -3.005 8.120 0.071
084 H141 H H 0.000 -3.853 8.745 -0.216
084 H142 H H 0.000 -2.476 8.587 0.905
084 C13 C CH2 0.000 -3.508 6.738 0.494
084 H132 H H 0.000 -4.168 6.837 1.358
084 H131 H H 0.000 -2.658 6.104 0.758
084 N4 N NRD5 0.000 -3.856 3.737 0.007
084 C12 C CR6 0.000 -7.032 2.004 0.321
084 C37 C CR16 0.000 -8.206 2.452 0.942
084 H37 H H 0.000 -8.295 3.474 1.290
084 C38 C CR16 0.000 -9.248 1.557 1.102
084 H38 H H 0.000 -10.169 1.869 1.578
084 N39 N NRD6 0.000 -9.108 0.314 0.665
084 N41 N NRD6 0.000 -6.962 0.736 -0.088
084 C40 C CR6 0.000 -7.986 -0.083 0.080
084 N48 N NH1 0.000 -7.882 -1.391 -0.359
084 H48 H H 0.000 -7.033 -1.708 -0.806
084 C49 C CH1 0.000 -9.004 -2.317 -0.177
084 H49 H H 0.000 -9.513 -2.093 0.771
084 C50 C CH3 0.000 -9.989 -2.159 -1.336
084 H503 H H 0.000 -9.499 -2.376 -2.249
084 H502 H H 0.000 -10.800 -2.828 -1.204
084 H501 H H 0.000 -10.352 -1.164 -1.358
084 C54 C CR6 0.000 -8.486 -3.732 -0.145
084 C56 C CR16 0.000 -7.483 -4.120 -1.013
084 H56 H H 0.000 -7.071 -3.408 -1.717
084 C57 C CR16 0.000 -7.006 -5.418 -0.981
084 H57 H H 0.000 -6.215 -5.720 -1.656
084 C58 C CR16 0.000 -7.538 -6.328 -0.088
084 H58 H H 0.000 -7.166 -7.345 -0.065
084 C59 C CR16 0.000 -8.546 -5.942 0.776
084 H59 H H 0.000 -8.963 -6.655 1.476
084 C60 C CR16 0.000 -9.020 -4.643 0.747
084 H60 H H 0.000 -9.810 -4.340 1.422
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
084 F47 n/a C44 START
084 C44 F47 C29 .
084 F45 C44 . .
084 F46 C44 . .
084 C29 C44 C30 .
084 C28 C29 H28 .
084 H28 C28 . .
084 C30 C29 C31 .
084 H30 C30 . .
084 C31 C30 C32 .
084 H31 C31 . .
084 C32 C31 C11 .
084 H32 C32 . .
084 C11 C32 C5 .
084 C5 C11 C1 .
084 C1 C5 C12 .
084 N2 C1 C3 .
084 C6 N2 H61 .
084 H63 C6 . .
084 H62 C6 . .
084 H61 C6 . .
084 C3 N2 N4 .
084 C10 C3 C17 .
084 H10 C10 . .
084 C17 C10 C16 .
084 H171 C17 . .
084 H172 C17 . .
084 C16 C17 N15 .
084 H161 C16 . .
084 H162 C16 . .
084 N15 C16 C14 .
084 H15 N15 . .
084 C14 N15 C13 .
084 H141 C14 . .
084 H142 C14 . .
084 C13 C14 H131 .
084 H132 C13 . .
084 H131 C13 . .
084 N4 C3 . .
084 C12 C1 N41 .
084 C37 C12 C38 .
084 H37 C37 . .
084 C38 C37 N39 .
084 H38 C38 . .
084 N39 C38 . .
084 N41 C12 C40 .
084 C40 N41 N48 .
084 N48 C40 C49 .
084 H48 N48 . .
084 C49 N48 C54 .
084 H49 C49 . .
084 C50 C49 H501 .
084 H503 C50 . .
084 H502 C50 . .
084 H501 C50 . .
084 C54 C49 C56 .
084 C56 C54 C57 .
084 H56 C56 . .
084 C57 C56 C58 .
084 H57 C57 . .
084 C58 C57 C59 .
084 H58 C58 . .
084 C59 C58 C60 .
084 H59 C59 . .
084 C60 C59 H60 .
084 H60 C60 . END
084 C40 N39 . ADD
084 C5 N4 . ADD
084 C10 C13 . ADD
084 C11 C28 . ADD
084 C54 C60 . 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
084 C50 C49 single 1.524 0.020
084 H501 C50 single 1.059 0.020
084 H502 C50 single 1.059 0.020
084 H503 C50 single 1.059 0.020
084 C49 N48 single 1.450 0.020
084 C54 C49 single 1.480 0.020
084 H49 C49 single 1.099 0.020
084 N48 C40 single 1.350 0.020
084 H48 N48 single 1.010 0.020
084 C40 N39 double 1.350 0.020
084 C40 N41 single 1.350 0.020
084 N39 C38 single 1.337 0.020
084 C38 C37 double 1.390 0.020
084 H38 C38 single 1.083 0.020
084 C37 C12 single 1.390 0.020
084 H37 C37 single 1.083 0.020
084 N41 C12 double 1.350 0.020
084 C12 C1 single 1.490 0.020
084 C1 C5 double 1.490 0.020
084 N2 C1 single 1.337 0.020
084 C5 N4 single 1.350 0.020
084 C5 C11 single 1.490 0.020
084 N4 C3 double 1.350 0.020
084 C10 C3 single 1.480 0.020
084 C3 N2 single 1.337 0.020
084 C10 C13 single 1.524 0.020
084 C17 C10 single 1.524 0.020
084 H10 C10 single 1.099 0.020
084 C13 C14 single 1.524 0.020
084 H131 C13 single 1.092 0.020
084 H132 C13 single 1.092 0.020
084 C14 N15 single 1.450 0.020
084 H141 C14 single 1.092 0.020
084 H142 C14 single 1.092 0.020
084 N15 C16 single 1.450 0.020
084 H15 N15 single 1.010 0.020
084 C16 C17 single 1.524 0.020
084 H161 C16 single 1.092 0.020
084 H162 C16 single 1.092 0.020
084 H171 C17 single 1.092 0.020
084 H172 C17 single 1.092 0.020
084 C6 N2 single 1.485 0.020
084 H61 C6 single 1.059 0.020
084 H62 C6 single 1.059 0.020
084 H63 C6 single 1.059 0.020
084 C11 C28 double 1.390 0.020
084 C11 C32 single 1.390 0.020
084 C28 C29 single 1.390 0.020
084 H28 C28 single 1.083 0.020
084 C30 C29 double 1.390 0.020
084 C29 C44 single 1.500 0.020
084 C31 C30 single 1.390 0.020
084 H30 C30 single 1.083 0.020
084 C32 C31 double 1.390 0.020
084 H31 C31 single 1.083 0.020
084 H32 C32 single 1.083 0.020
084 F45 C44 single 1.320 0.020
084 F46 C44 single 1.320 0.020
084 C44 F47 single 1.320 0.020
084 C54 C60 double 1.390 0.020
084 C56 C54 single 1.390 0.020
084 C60 C59 single 1.390 0.020
084 H60 C60 single 1.083 0.020
084 C59 C58 double 1.390 0.020
084 H59 C59 single 1.083 0.020
084 C58 C57 single 1.390 0.020
084 H58 C58 single 1.083 0.020
084 C57 C56 double 1.390 0.020
084 H57 C57 single 1.083 0.020
084 H56 C56 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
084 F47 C44 F45 109.470 3.000
084 F47 C44 F46 109.470 3.000
084 F47 C44 C29 109.470 3.000
084 F45 C44 F46 109.470 3.000
084 F45 C44 C29 109.470 3.000
084 F46 C44 C29 109.470 3.000
084 C44 C29 C28 120.000 3.000
084 C44 C29 C30 120.000 3.000
084 C28 C29 C30 120.000 3.000
084 C29 C28 H28 120.000 3.000
084 C29 C28 C11 120.000 3.000
084 H28 C28 C11 120.000 3.000
084 C29 C30 H30 120.000 3.000
084 C29 C30 C31 120.000 3.000
084 H30 C30 C31 120.000 3.000
084 C30 C31 H31 120.000 3.000
084 C30 C31 C32 120.000 3.000
084 H31 C31 C32 120.000 3.000
084 C31 C32 H32 120.000 3.000
084 C31 C32 C11 120.000 3.000
084 H32 C32 C11 120.000 3.000
084 C32 C11 C5 120.000 3.000
084 C32 C11 C28 120.000 3.000
084 C5 C11 C28 120.000 3.000
084 C11 C5 C1 126.000 3.000
084 C11 C5 N4 126.000 3.000
084 C1 C5 N4 108.000 3.000
084 C5 C1 N2 108.000 3.000
084 C5 C1 C12 126.000 3.000
084 N2 C1 C12 126.000 3.000
084 C1 N2 C6 126.000 3.000
084 C1 N2 C3 108.000 3.000
084 C6 N2 C3 126.000 3.000
084 N2 C6 H63 109.470 3.000
084 N2 C6 H62 109.470 3.000
084 N2 C6 H61 109.470 3.000
084 H63 C6 H62 109.470 3.000
084 H63 C6 H61 109.470 3.000
084 H62 C6 H61 109.470 3.000
084 N2 C3 C10 126.000 3.000
084 N2 C3 N4 108.000 3.000
084 C10 C3 N4 126.000 3.000
084 C3 C10 H10 109.470 3.000
084 C3 C10 C17 109.470 3.000
084 C3 C10 C13 109.470 3.000
084 H10 C10 C17 108.340 3.000
084 H10 C10 C13 108.340 3.000
084 C17 C10 C13 109.470 3.000
084 C10 C17 H171 109.470 3.000
084 C10 C17 H172 109.470 3.000
084 C10 C17 C16 111.000 3.000
084 H171 C17 H172 107.900 3.000
084 H171 C17 C16 109.470 3.000
084 H172 C17 C16 109.470 3.000
084 C17 C16 H161 109.470 3.000
084 C17 C16 H162 109.470 3.000
084 C17 C16 N15 112.000 3.000
084 H161 C16 H162 107.900 3.000
084 H161 C16 N15 109.470 3.000
084 H162 C16 N15 109.470 3.000
084 C16 N15 H15 118.500 3.000
084 C16 N15 C14 120.000 3.000
084 H15 N15 C14 118.500 3.000
084 N15 C14 H141 109.470 3.000
084 N15 C14 H142 109.470 3.000
084 N15 C14 C13 112.000 3.000
084 H141 C14 H142 107.900 3.000
084 H141 C14 C13 109.470 3.000
084 H142 C14 C13 109.470 3.000
084 C14 C13 H132 109.470 3.000
084 C14 C13 H131 109.470 3.000
084 C14 C13 C10 111.000 3.000
084 H132 C13 H131 107.900 3.000
084 H132 C13 C10 109.470 3.000
084 H131 C13 C10 109.470 3.000
084 C3 N4 C5 108.000 3.000
084 C1 C12 C37 120.000 3.000
084 C1 C12 N41 120.000 3.000
084 C37 C12 N41 120.000 3.000
084 C12 C37 H37 120.000 3.000
084 C12 C37 C38 120.000 3.000
084 H37 C37 C38 120.000 3.000
084 C37 C38 H38 120.000 3.000
084 C37 C38 N39 120.000 3.000
084 H38 C38 N39 120.000 3.000
084 C38 N39 C40 120.000 3.000
084 C12 N41 C40 120.000 3.000
084 N41 C40 N48 120.000 3.000
084 N41 C40 N39 120.000 3.000
084 N48 C40 N39 120.000 3.000
084 C40 N48 H48 120.000 3.000
084 C40 N48 C49 120.000 3.000
084 H48 N48 C49 118.500 3.000
084 N48 C49 H49 108.550 3.000
084 N48 C49 C50 110.000 3.000
084 N48 C49 C54 109.470 3.000
084 H49 C49 C50 108.340 3.000
084 H49 C49 C54 109.470 3.000
084 C50 C49 C54 109.470 3.000
084 C49 C50 H503 109.470 3.000
084 C49 C50 H502 109.470 3.000
084 C49 C50 H501 109.470 3.000
084 H503 C50 H502 109.470 3.000
084 H503 C50 H501 109.470 3.000
084 H502 C50 H501 109.470 3.000
084 C49 C54 C56 120.000 3.000
084 C49 C54 C60 120.000 3.000
084 C56 C54 C60 120.000 3.000
084 C54 C56 H56 120.000 3.000
084 C54 C56 C57 120.000 3.000
084 H56 C56 C57 120.000 3.000
084 C56 C57 H57 120.000 3.000
084 C56 C57 C58 120.000 3.000
084 H57 C57 C58 120.000 3.000
084 C57 C58 H58 120.000 3.000
084 C57 C58 C59 120.000 3.000
084 H58 C58 C59 120.000 3.000
084 C58 C59 H59 120.000 3.000
084 C58 C59 C60 120.000 3.000
084 H59 C59 C60 120.000 3.000
084 C59 C60 H60 120.000 3.000
084 C59 C60 C54 120.000 3.000
084 H60 C60 C54 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
084 var_1 F47 C44 C29 C30 -120.030 20.000 1
084 CONST_1 C44 C29 C28 C11 180.000 0.000 0
084 CONST_2 C44 C29 C30 C31 180.000 0.000 0
084 CONST_3 C29 C30 C31 C32 0.000 0.000 0
084 CONST_4 C30 C31 C32 C11 0.000 0.000 0
084 CONST_5 C31 C32 C11 C5 180.000 0.000 0
084 CONST_6 C32 C11 C28 C29 0.000 0.000 0
084 var_2 C32 C11 C5 C1 -40.251 20.000 1
084 CONST_7 C11 C5 N4 C3 180.000 0.000 0
084 CONST_8 C11 C5 C1 C12 0.000 0.000 0
084 CONST_9 C5 C1 N2 C3 0.000 0.000 0
084 var_3 C1 N2 C6 H61 89.952 20.000 1
084 CONST_10 C1 N2 C3 N4 0.000 0.000 0
084 var_4 N2 C3 C10 C17 -120.517 20.000 1
084 var_5 C3 C10 C13 C14 180.000 20.000 3
084 var_6 C3 C10 C17 C16 180.000 20.000 3
084 var_7 C10 C17 C16 N15 60.000 20.000 3
084 var_8 C17 C16 N15 C14 -60.000 20.000 3
084 var_9 C16 N15 C14 C13 60.000 20.000 3
084 var_10 N15 C14 C13 C10 -60.000 20.000 3
084 CONST_11 N2 C3 N4 C5 0.000 0.000 0
084 var_11 C5 C1 C12 N41 -40.027 20.000 1
084 CONST_12 C1 C12 C37 C38 180.000 0.000 0
084 CONST_13 C12 C37 C38 N39 0.000 0.000 0
084 CONST_14 C37 C38 N39 C40 0.000 0.000 0
084 CONST_15 C1 C12 N41 C40 180.000 0.000 0
084 CONST_16 C12 N41 C40 N48 180.000 0.000 0
084 CONST_17 N41 C40 N39 C38 0.000 0.000 0
084 var_12 N41 C40 N48 C49 179.709 20.000 1
084 var_13 C40 N48 C49 C54 -155.031 20.000 3
084 var_14 N48 C49 C50 H501 -59.959 20.000 3
084 var_15 N48 C49 C54 C56 -40.302 20.000 1
084 CONST_18 C49 C54 C60 C59 180.000 0.000 0
084 CONST_19 C49 C54 C56 C57 180.000 0.000 0
084 CONST_20 C54 C56 C57 C58 0.000 0.000 0
084 CONST_21 C56 C57 C58 C59 0.000 0.000 0
084 CONST_22 C57 C58 C59 C60 0.000 0.000 0
084 CONST_23 C58 C59 C60 C54 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
084 chir_01 C49 C50 N48 C54 positiv
084 chir_02 C10 C3 C13 C17 negativ
084 chir_03 C44 C29 F45 F46 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
084 plan-1 N48 0.020
084 plan-1 C49 0.020
084 plan-1 C40 0.020
084 plan-1 H48 0.020
084 plan-2 C40 0.020
084 plan-2 N48 0.020
084 plan-2 N39 0.020
084 plan-2 N41 0.020
084 plan-2 C38 0.020
084 plan-2 C37 0.020
084 plan-2 C12 0.020
084 plan-2 H38 0.020
084 plan-2 H37 0.020
084 plan-2 C1 0.020
084 plan-2 H48 0.020
084 plan-3 C1 0.020
084 plan-3 C12 0.020
084 plan-3 C5 0.020
084 plan-3 N2 0.020
084 plan-3 N4 0.020
084 plan-3 C3 0.020
084 plan-3 C11 0.020
084 plan-3 C10 0.020
084 plan-3 C6 0.020
084 plan-4 N15 0.020
084 plan-4 C14 0.020
084 plan-4 C16 0.020
084 plan-4 H15 0.020
084 plan-5 C11 0.020
084 plan-5 C5 0.020
084 plan-5 C28 0.020
084 plan-5 C32 0.020
084 plan-5 C29 0.020
084 plan-5 C30 0.020
084 plan-5 C31 0.020
084 plan-5 H28 0.020
084 plan-5 C44 0.020
084 plan-5 H30 0.020
084 plan-5 H31 0.020
084 plan-5 H32 0.020
084 plan-6 C54 0.020
084 plan-6 C49 0.020
084 plan-6 C60 0.020
084 plan-6 C56 0.020
084 plan-6 C59 0.020
084 plan-6 C58 0.020
084 plan-6 C57 0.020
084 plan-6 H60 0.020
084 plan-6 H59 0.020
084 plan-6 H58 0.020
084 plan-6 H57 0.020
084 plan-6 H56 0.020
# ------------------------------------------------------
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