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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
PFC PFC 'PHENYLFERRICROCIN-IRON ' non-polymer 104 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_PFC
#
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
PFC O17 O O 0.000 0.000 0.000 0.000
PFC C8 C C 0.000 -0.171 -1.234 0.059
PFC C17 C CH2 0.000 0.846 -2.100 0.785
PFC H172 H H 0.000 0.666 -1.932 1.849
PFC H171 H H 0.000 1.822 -1.694 0.514
PFC N9 N NH1 0.000 0.818 -3.534 0.505
PFC H9 H H 0.000 0.599 -4.148 1.276
PFC C2 C C 0.000 1.057 -4.102 -0.675
PFC O2 O O 0.000 1.325 -3.413 -1.687
PFC C11 C CH1 0.000 1.012 -5.627 -0.728
PFC H11 H H 0.000 1.967 -5.977 -1.144
PFC C38 C CH2 0.000 0.913 -6.141 0.720
PFC H382 H H 0.000 -0.036 -5.777 1.117
PFC H381 H H 0.000 1.737 -5.684 1.271
PFC C39 C CR6 0.000 0.979 -7.639 0.866
PFC C41 C CR16 0.000 1.306 -8.467 -0.209
PFC H41 H H 0.000 1.524 -8.031 -1.175
PFC C43 C CR16 0.000 1.353 -9.857 -0.048
PFC H43 H H 0.000 1.614 -10.491 -0.886
PFC C44 C CR16 0.000 1.064 -10.424 1.196
PFC H44 H H 0.000 1.091 -11.499 1.322
PFC C42 C CR16 0.000 0.741 -9.604 2.271
PFC H42 H H 0.000 0.526 -10.038 3.239
PFC C40 C CR16 0.000 0.694 -8.222 2.100
PFC H40 H H 0.000 0.432 -7.591 2.939
PFC N2 N NH1 0.000 -0.063 -6.145 -1.576
PFC H2 H H 0.000 0.148 -6.920 -2.188
PFC C5 C C 0.000 -1.304 -5.657 -1.591
PFC O5 O O 0.000 -1.632 -4.710 -0.848
PFC C14 C CH2 0.000 -2.301 -6.291 -2.536
PFC H142 H H 0.000 -2.593 -7.250 -2.102
PFC H141 H H 0.000 -1.784 -6.464 -3.482
PFC N7 N NH1 0.000 -3.494 -5.478 -2.772
PFC H7 H H 0.000 -3.860 -4.935 -2.003
PFC C1 C C 0.000 -4.125 -5.412 -3.943
PFC O1 O O 0.000 -3.692 -6.071 -4.911
PFC N4 N NH1 0.000 -1.253 -1.753 -0.505
PFC H4 H H 0.000 -1.415 -2.749 -0.465
PFC C16 C CH1 0.000 -2.214 -0.884 -1.184
PFC H16 H H 0.000 -2.133 0.129 -0.765
PFC C24 C CH2 0.000 -1.913 -0.823 -2.683
PFC H242 H H 0.000 -1.122 -0.081 -2.817
PFC H241 H H 0.000 -2.823 -0.475 -3.176
PFC C29 C CH2 0.000 -1.480 -2.140 -3.289
PFC H292 H H 0.000 -2.247 -2.888 -3.080
PFC H291 H H 0.000 -0.540 -2.445 -2.825
PFC C34 C CH2 0.000 -1.288 -2.016 -4.789
PFC H342 H H 0.000 -1.468 -2.992 -5.243
PFC H341 H H 0.000 -0.257 -1.711 -4.981
PFC N8 N N 0.000 -2.208 -1.028 -5.366
PFC O14 O O2 0.000 -3.511 -1.435 -5.376
PFC FE FE FE 0.000 -4.771 0.042 -5.754
PFC O3 O O2 0.000 -5.208 -0.294 -7.721
PFC C3 C C 0.000 -6.019 -1.216 -7.918
PFC C36 C CH3 0.000 -6.366 -1.640 -9.280
PFC H361 H H 0.000 -6.123 -2.661 -9.397
PFC H362 H H 0.000 -7.402 -1.498 -9.433
PFC H363 H H 0.000 -5.819 -1.059 -9.973
PFC O6 O O2 0.000 -5.666 1.862 -5.677
PFC C6 C C 0.000 -5.968 2.194 -4.506
PFC C35 C CH3 0.000 -6.739 3.422 -4.244
PFC H351 H H 0.000 -7.643 3.168 -3.758
PFC H352 H H 0.000 -6.170 4.065 -3.628
PFC H353 H H 0.000 -6.950 3.902 -5.163
PFC O8 O O2 0.000 -2.959 0.843 -6.308
PFC C9 C C 0.000 -1.984 0.185 -5.881
PFC C37 C CH3 0.000 -0.605 0.723 -5.931
PFC H371 H H 0.000 -0.219 0.784 -4.948
PFC H372 H H 0.000 0.000 0.079 -6.512
PFC H373 H H 0.000 -0.622 1.686 -6.367
PFC O10 O O2 0.000 -6.188 -1.340 -5.640
PFC N5 N N 0.000 -6.586 -1.806 -6.866
PFC C30 C CH2 0.000 -7.555 -2.911 -6.809
PFC H302 H H 0.000 -7.552 -3.401 -7.785
PFC H301 H H 0.000 -8.539 -2.475 -6.625
PFC C25 C CH2 0.000 -7.236 -3.940 -5.716
PFC H252 H H 0.000 -7.735 -4.869 -6.001
PFC H251 H H 0.000 -7.673 -3.563 -4.789
PFC C18 C CH2 0.000 -5.741 -4.205 -5.507
PFC H182 H H 0.000 -5.202 -3.304 -5.809
PFC H181 H H 0.000 -5.459 -5.033 -6.161
PFC C10 C CH1 0.000 -5.387 -4.552 -4.057
PFC H10 H H 0.000 -6.226 -5.113 -3.622
PFC N1 N NH1 0.000 -5.203 -3.337 -3.283
PFC H1 H H 0.000 -4.450 -2.706 -3.518
PFC C4 C C 0.000 -6.008 -3.041 -2.272
PFC O4 O O 0.000 -6.805 -3.902 -1.843
PFC O11 O O2 0.000 -4.861 0.304 -3.807
PFC N6 N N 0.000 -5.585 1.416 -3.480
PFC C32 C CH2 0.000 -5.823 1.553 -2.037
PFC H322 H H 0.000 -6.040 2.600 -1.815
PFC H321 H H 0.000 -4.922 1.248 -1.501
PFC C27 C CH2 0.000 -7.003 0.681 -1.595
PFC H272 H H 0.000 -7.929 1.188 -1.871
PFC H271 H H 0.000 -6.961 0.569 -0.509
PFC C21 C CH2 0.000 -6.959 -0.705 -2.256
PFC H212 H H 0.000 -6.736 -0.548 -3.314
PFC H211 H H 0.000 -7.955 -1.139 -2.156
PFC C13 C CH1 0.000 -5.919 -1.658 -1.649
PFC H13 H H 0.000 -6.105 -1.743 -0.569
PFC N3 N NH1 0.000 -4.565 -1.166 -1.856
PFC H3 H H 0.000 -4.340 -0.646 -2.692
PFC C7 C C 0.000 -3.625 -1.401 -0.948
PFC O7 O O 0.000 -3.905 -2.040 0.086
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
PFC O17 n/a C8 START
PFC C8 O17 N4 .
PFC C17 C8 N9 .
PFC H172 C17 . .
PFC H171 C17 . .
PFC N9 C17 C2 .
PFC H9 N9 . .
PFC C2 N9 C11 .
PFC O2 C2 . .
PFC C11 C2 N2 .
PFC H11 C11 . .
PFC C38 C11 C39 .
PFC H382 C38 . .
PFC H381 C38 . .
PFC C39 C38 C41 .
PFC C41 C39 C43 .
PFC H41 C41 . .
PFC C43 C41 C44 .
PFC H43 C43 . .
PFC C44 C43 C42 .
PFC H44 C44 . .
PFC C42 C44 C40 .
PFC H42 C42 . .
PFC C40 C42 H40 .
PFC H40 C40 . .
PFC N2 C11 C5 .
PFC H2 N2 . .
PFC C5 N2 C14 .
PFC O5 C5 . .
PFC C14 C5 N7 .
PFC H142 C14 . .
PFC H141 C14 . .
PFC N7 C14 C1 .
PFC H7 N7 . .
PFC C1 N7 O1 .
PFC O1 C1 . .
PFC N4 C8 C16 .
PFC H4 N4 . .
PFC C16 N4 C24 .
PFC H16 C16 . .
PFC C24 C16 C29 .
PFC H242 C24 . .
PFC H241 C24 . .
PFC C29 C24 C34 .
PFC H292 C29 . .
PFC H291 C29 . .
PFC C34 C29 N8 .
PFC H342 C34 . .
PFC H341 C34 . .
PFC N8 C34 O14 .
PFC O14 N8 FE .
PFC FE O14 O11 .
PFC O3 FE C3 .
PFC C3 O3 C36 .
PFC C36 C3 H363 .
PFC H361 C36 . .
PFC H362 C36 . .
PFC H363 C36 . .
PFC O6 FE C6 .
PFC C6 O6 C35 .
PFC C35 C6 H353 .
PFC H351 C35 . .
PFC H352 C35 . .
PFC H353 C35 . .
PFC O8 FE C9 .
PFC C9 O8 C37 .
PFC C37 C9 H373 .
PFC H371 C37 . .
PFC H372 C37 . .
PFC H373 C37 . .
PFC O10 FE N5 .
PFC N5 O10 C30 .
PFC C30 N5 C25 .
PFC H302 C30 . .
PFC H301 C30 . .
PFC C25 C30 C18 .
PFC H252 C25 . .
PFC H251 C25 . .
PFC C18 C25 C10 .
PFC H182 C18 . .
PFC H181 C18 . .
PFC C10 C18 N1 .
PFC H10 C10 . .
PFC N1 C10 C4 .
PFC H1 N1 . .
PFC C4 N1 O4 .
PFC O4 C4 . .
PFC O11 FE N6 .
PFC N6 O11 C32 .
PFC C32 N6 C27 .
PFC H322 C32 . .
PFC H321 C32 . .
PFC C27 C32 C21 .
PFC H272 C27 . .
PFC H271 C27 . .
PFC C21 C27 C13 .
PFC H212 C21 . .
PFC H211 C21 . .
PFC C13 C21 N3 .
PFC H13 C13 . .
PFC N3 C13 C7 .
PFC H3 N3 . .
PFC C7 N3 O7 .
PFC O7 C7 . END
PFC C1 C10 . ADD
PFC C3 N5 . ADD
PFC C4 C13 . ADD
PFC C6 N6 . ADD
PFC C7 C16 . ADD
PFC C9 N8 . ADD
PFC C39 C40 . 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
PFC C1 C10 single 1.500 0.020
PFC C1 N7 single 1.330 0.020
PFC O1 C1 double 1.220 0.020
PFC C11 C2 single 1.500 0.020
PFC C2 N9 single 1.330 0.020
PFC O2 C2 double 1.220 0.020
PFC C3 N5 single 1.330 0.020
PFC C3 O3 double 1.454 0.020
PFC C36 C3 single 1.500 0.020
PFC C4 C13 single 1.500 0.020
PFC C4 N1 single 1.330 0.020
PFC O4 C4 double 1.220 0.020
PFC C14 C5 single 1.510 0.020
PFC C5 N2 single 1.330 0.020
PFC O5 C5 double 1.220 0.020
PFC C6 N6 single 1.330 0.020
PFC C6 O6 double 1.454 0.020
PFC C35 C6 single 1.500 0.020
PFC C7 C16 single 1.500 0.020
PFC C7 N3 single 1.330 0.020
PFC O7 C7 double 1.220 0.020
PFC C17 C8 single 1.510 0.020
PFC N4 C8 single 1.330 0.020
PFC C8 O17 double 1.220 0.020
PFC C9 N8 single 1.330 0.020
PFC C9 O8 double 1.454 0.020
PFC C37 C9 single 1.500 0.020
PFC C10 C18 single 1.524 0.020
PFC N1 C10 single 1.450 0.020
PFC H10 C10 single 1.099 0.020
PFC N2 C11 single 1.450 0.020
PFC C38 C11 single 1.524 0.020
PFC H11 C11 single 1.099 0.020
PFC C13 C21 single 1.524 0.020
PFC N3 C13 single 1.450 0.020
PFC H13 C13 single 1.099 0.020
PFC N7 C14 single 1.450 0.020
PFC H142 C14 single 1.092 0.020
PFC H141 C14 single 1.092 0.020
PFC C24 C16 single 1.524 0.020
PFC C16 N4 single 1.450 0.020
PFC H16 C16 single 1.099 0.020
PFC N9 C17 single 1.450 0.020
PFC H172 C17 single 1.092 0.020
PFC H171 C17 single 1.092 0.020
PFC C18 C25 single 1.524 0.020
PFC H182 C18 single 1.092 0.020
PFC H181 C18 single 1.092 0.020
PFC C21 C27 single 1.524 0.020
PFC H212 C21 single 1.092 0.020
PFC H211 C21 single 1.092 0.020
PFC C29 C24 single 1.524 0.020
PFC H242 C24 single 1.092 0.020
PFC H241 C24 single 1.092 0.020
PFC C25 C30 single 1.524 0.020
PFC H252 C25 single 1.092 0.020
PFC H251 C25 single 1.092 0.020
PFC C27 C32 single 1.524 0.020
PFC H272 C27 single 1.092 0.020
PFC H271 C27 single 1.092 0.020
PFC C34 C29 single 1.524 0.020
PFC H292 C29 single 1.092 0.020
PFC H291 C29 single 1.092 0.020
PFC C30 N5 single 1.455 0.020
PFC H302 C30 single 1.092 0.020
PFC H301 C30 single 1.092 0.020
PFC C32 N6 single 1.455 0.020
PFC H322 C32 single 1.092 0.020
PFC H321 C32 single 1.092 0.020
PFC N8 C34 single 1.455 0.020
PFC H342 C34 single 1.092 0.020
PFC H341 C34 single 1.092 0.020
PFC O3 FE single 1.870 0.020
PFC O6 FE single 1.870 0.020
PFC O8 FE single 1.870 0.020
PFC O10 FE single 1.870 0.020
PFC O11 FE single 1.870 0.020
PFC FE O14 single 1.870 0.020
PFC H1 N1 single 1.010 0.020
PFC H2 N2 single 1.010 0.020
PFC H3 N3 single 1.010 0.020
PFC H4 N4 single 1.010 0.020
PFC N5 O10 single 1.255 0.020
PFC N6 O11 single 1.255 0.020
PFC H7 N7 single 1.010 0.020
PFC O14 N8 single 1.255 0.020
PFC H9 N9 single 1.010 0.020
PFC H353 C35 single 1.059 0.020
PFC H352 C35 single 1.059 0.020
PFC H351 C35 single 1.059 0.020
PFC H363 C36 single 1.059 0.020
PFC H362 C36 single 1.059 0.020
PFC H361 C36 single 1.059 0.020
PFC H373 C37 single 1.059 0.020
PFC H372 C37 single 1.059 0.020
PFC H371 C37 single 1.059 0.020
PFC C39 C38 single 1.511 0.020
PFC H382 C38 single 1.092 0.020
PFC H381 C38 single 1.092 0.020
PFC C39 C40 double 1.390 0.020
PFC C41 C39 single 1.390 0.020
PFC C40 C42 single 1.390 0.020
PFC H40 C40 single 1.083 0.020
PFC C43 C41 double 1.390 0.020
PFC H41 C41 single 1.083 0.020
PFC C42 C44 double 1.390 0.020
PFC H42 C42 single 1.083 0.020
PFC C44 C43 single 1.390 0.020
PFC H43 C43 single 1.083 0.020
PFC H44 C44 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
PFC O17 C8 C17 120.500 3.000
PFC O17 C8 N4 123.000 3.000
PFC C17 C8 N4 116.500 3.000
PFC C8 C17 H172 109.470 3.000
PFC C8 C17 H171 109.470 3.000
PFC C8 C17 N9 111.600 3.000
PFC H172 C17 H171 107.900 3.000
PFC H172 C17 N9 109.470 3.000
PFC H171 C17 N9 109.470 3.000
PFC C17 N9 H9 118.500 3.000
PFC C17 N9 C2 121.500 3.000
PFC H9 N9 C2 120.000 3.000
PFC N9 C2 O2 123.000 3.000
PFC N9 C2 C11 116.500 3.000
PFC O2 C2 C11 120.500 3.000
PFC C2 C11 H11 108.810 3.000
PFC C2 C11 C38 109.470 3.000
PFC C2 C11 N2 111.600 3.000
PFC H11 C11 C38 108.340 3.000
PFC H11 C11 N2 108.550 3.000
PFC C38 C11 N2 110.000 3.000
PFC C11 C38 H382 109.470 3.000
PFC C11 C38 H381 109.470 3.000
PFC C11 C38 C39 109.470 3.000
PFC H382 C38 H381 107.900 3.000
PFC H382 C38 C39 109.470 3.000
PFC H381 C38 C39 109.470 3.000
PFC C38 C39 C41 120.000 3.000
PFC C38 C39 C40 120.000 3.000
PFC C41 C39 C40 120.000 3.000
PFC C39 C41 H41 120.000 3.000
PFC C39 C41 C43 120.000 3.000
PFC H41 C41 C43 120.000 3.000
PFC C41 C43 H43 120.000 3.000
PFC C41 C43 C44 120.000 3.000
PFC H43 C43 C44 120.000 3.000
PFC C43 C44 H44 120.000 3.000
PFC C43 C44 C42 120.000 3.000
PFC H44 C44 C42 120.000 3.000
PFC C44 C42 H42 120.000 3.000
PFC C44 C42 C40 120.000 3.000
PFC H42 C42 C40 120.000 3.000
PFC C42 C40 H40 120.000 3.000
PFC C42 C40 C39 120.000 3.000
PFC H40 C40 C39 120.000 3.000
PFC C11 N2 H2 118.500 3.000
PFC C11 N2 C5 121.500 3.000
PFC H2 N2 C5 120.000 3.000
PFC N2 C5 O5 123.000 3.000
PFC N2 C5 C14 116.500 3.000
PFC O5 C5 C14 120.500 3.000
PFC C5 C14 H142 109.470 3.000
PFC C5 C14 H141 109.470 3.000
PFC C5 C14 N7 111.600 3.000
PFC H142 C14 H141 107.900 3.000
PFC H142 C14 N7 109.470 3.000
PFC H141 C14 N7 109.470 3.000
PFC C14 N7 H7 118.500 3.000
PFC C14 N7 C1 121.500 3.000
PFC H7 N7 C1 120.000 3.000
PFC N7 C1 O1 123.000 3.000
PFC N7 C1 C10 116.500 3.000
PFC O1 C1 C10 120.500 3.000
PFC C8 N4 H4 120.000 3.000
PFC C8 N4 C16 121.500 3.000
PFC H4 N4 C16 118.500 3.000
PFC N4 C16 H16 108.550 3.000
PFC N4 C16 C24 110.000 3.000
PFC N4 C16 C7 111.600 3.000
PFC H16 C16 C24 108.340 3.000
PFC H16 C16 C7 108.810 3.000
PFC C24 C16 C7 109.470 3.000
PFC C16 C24 H242 109.470 3.000
PFC C16 C24 H241 109.470 3.000
PFC C16 C24 C29 111.000 3.000
PFC H242 C24 H241 107.900 3.000
PFC H242 C24 C29 109.470 3.000
PFC H241 C24 C29 109.470 3.000
PFC C24 C29 H292 109.470 3.000
PFC C24 C29 H291 109.470 3.000
PFC C24 C29 C34 111.000 3.000
PFC H292 C29 H291 107.900 3.000
PFC H292 C29 C34 109.470 3.000
PFC H291 C29 C34 109.470 3.000
PFC C29 C34 H342 109.470 3.000
PFC C29 C34 H341 109.470 3.000
PFC C29 C34 N8 105.000 3.000
PFC H342 C34 H341 107.900 3.000
PFC H342 C34 N8 109.470 3.000
PFC H341 C34 N8 109.470 3.000
PFC C34 N8 O14 120.000 3.000
PFC C34 N8 C9 127.000 3.000
PFC O14 N8 C9 120.000 3.000
PFC N8 O14 FE 120.000 3.000
PFC O14 FE O3 90.000 3.000
PFC O14 FE O6 144.000 3.000
PFC O14 FE O8 72.000 3.000
PFC O14 FE O10 72.000 3.000
PFC O14 FE O11 90.000 3.000
PFC O3 FE O6 90.000 3.000
PFC O3 FE O8 90.000 3.000
PFC O6 FE O8 72.000 3.000
PFC O3 FE O10 90.000 3.000
PFC O6 FE O10 144.000 3.000
PFC O8 FE O10 144.000 3.000
PFC O3 FE O11 180.000 3.000
PFC O6 FE O11 90.000 3.000
PFC O8 FE O11 90.000 3.000
PFC O10 FE O11 90.000 3.000
PFC FE O3 C3 120.000 3.000
PFC O3 C3 C36 120.000 3.000
PFC O3 C3 N5 120.000 3.000
PFC C36 C3 N5 116.500 3.000
PFC C3 C36 H361 109.470 3.000
PFC C3 C36 H362 109.470 3.000
PFC C3 C36 H363 109.470 3.000
PFC H361 C36 H362 109.470 3.000
PFC H361 C36 H363 109.470 3.000
PFC H362 C36 H363 109.470 3.000
PFC FE O6 C6 120.000 3.000
PFC O6 C6 C35 120.000 3.000
PFC O6 C6 N6 120.000 3.000
PFC C35 C6 N6 116.500 3.000
PFC C6 C35 H351 109.470 3.000
PFC C6 C35 H352 109.470 3.000
PFC C6 C35 H353 109.470 3.000
PFC H351 C35 H352 109.470 3.000
PFC H351 C35 H353 109.470 3.000
PFC H352 C35 H353 109.470 3.000
PFC FE O8 C9 120.000 3.000
PFC O8 C9 C37 120.000 3.000
PFC O8 C9 N8 120.000 3.000
PFC C37 C9 N8 116.500 3.000
PFC C9 C37 H371 109.470 3.000
PFC C9 C37 H372 109.470 3.000
PFC C9 C37 H373 109.470 3.000
PFC H371 C37 H372 109.470 3.000
PFC H371 C37 H373 109.470 3.000
PFC H372 C37 H373 109.470 3.000
PFC FE O10 N5 120.000 3.000
PFC O10 N5 C30 120.000 3.000
PFC O10 N5 C3 120.000 3.000
PFC C30 N5 C3 127.000 3.000
PFC N5 C30 H302 109.470 3.000
PFC N5 C30 H301 109.470 3.000
PFC N5 C30 C25 105.000 3.000
PFC H302 C30 H301 107.900 3.000
PFC H302 C30 C25 109.470 3.000
PFC H301 C30 C25 109.470 3.000
PFC C30 C25 H252 109.470 3.000
PFC C30 C25 H251 109.470 3.000
PFC C30 C25 C18 111.000 3.000
PFC H252 C25 H251 107.900 3.000
PFC H252 C25 C18 109.470 3.000
PFC H251 C25 C18 109.470 3.000
PFC C25 C18 H182 109.470 3.000
PFC C25 C18 H181 109.470 3.000
PFC C25 C18 C10 111.000 3.000
PFC H182 C18 H181 107.900 3.000
PFC H182 C18 C10 109.470 3.000
PFC H181 C18 C10 109.470 3.000
PFC C18 C10 H10 108.340 3.000
PFC C18 C10 N1 110.000 3.000
PFC C18 C10 C1 109.470 3.000
PFC H10 C10 N1 108.550 3.000
PFC H10 C10 C1 108.810 3.000
PFC N1 C10 C1 111.600 3.000
PFC C10 N1 H1 118.500 3.000
PFC C10 N1 C4 121.500 3.000
PFC H1 N1 C4 120.000 3.000
PFC N1 C4 O4 123.000 3.000
PFC N1 C4 C13 116.500 3.000
PFC O4 C4 C13 120.500 3.000
PFC FE O11 N6 120.000 3.000
PFC O11 N6 C32 120.000 3.000
PFC O11 N6 C6 120.000 3.000
PFC C32 N6 C6 127.000 3.000
PFC N6 C32 H322 109.470 3.000
PFC N6 C32 H321 109.470 3.000
PFC N6 C32 C27 105.000 3.000
PFC H322 C32 H321 107.900 3.000
PFC H322 C32 C27 109.470 3.000
PFC H321 C32 C27 109.470 3.000
PFC C32 C27 H272 109.470 3.000
PFC C32 C27 H271 109.470 3.000
PFC C32 C27 C21 111.000 3.000
PFC H272 C27 H271 107.900 3.000
PFC H272 C27 C21 109.470 3.000
PFC H271 C27 C21 109.470 3.000
PFC C27 C21 H212 109.470 3.000
PFC C27 C21 H211 109.470 3.000
PFC C27 C21 C13 111.000 3.000
PFC H212 C21 H211 107.900 3.000
PFC H212 C21 C13 109.470 3.000
PFC H211 C21 C13 109.470 3.000
PFC C21 C13 H13 108.340 3.000
PFC C21 C13 N3 110.000 3.000
PFC C21 C13 C4 109.470 3.000
PFC H13 C13 N3 108.550 3.000
PFC H13 C13 C4 108.810 3.000
PFC N3 C13 C4 111.600 3.000
PFC C13 N3 H3 118.500 3.000
PFC C13 N3 C7 121.500 3.000
PFC H3 N3 C7 120.000 3.000
PFC N3 C7 O7 123.000 3.000
PFC N3 C7 C16 116.500 3.000
PFC O7 C7 C16 120.500 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
PFC var_1 O17 C8 C17 N9 -162.826 20.000 3
PFC var_2 C8 C17 N9 C2 63.087 20.000 3
PFC CONST_1 C17 N9 C2 C11 180.000 0.000 0
PFC var_3 N9 C2 C11 N2 115.628 20.000 3
PFC var_4 C2 C11 C38 C39 -174.927 20.000 3
PFC var_5 C11 C38 C39 C41 9.134 20.000 2
PFC CONST_2 C38 C39 C40 C42 180.000 0.000 0
PFC CONST_3 C38 C39 C41 C43 180.000 0.000 0
PFC CONST_4 C39 C41 C43 C44 0.000 0.000 0
PFC CONST_5 C41 C43 C44 C42 0.000 0.000 0
PFC CONST_6 C43 C44 C42 C40 0.000 0.000 0
PFC CONST_7 C44 C42 C40 C39 0.000 0.000 0
PFC var_6 C2 C11 N2 C5 -42.685 20.000 3
PFC CONST_8 C11 N2 C5 C14 180.000 0.000 0
PFC var_7 N2 C5 C14 N7 -163.414 20.000 3
PFC var_8 C5 C14 N7 C1 144.108 20.000 3
PFC CONST_9 C14 N7 C1 O1 0.000 0.000 0
PFC var_9 N7 C1 C10 C18 161.460 20.000 3
PFC CONST_10 O17 C8 N4 C16 0.000 0.000 0
PFC var_10 C8 N4 C16 C24 94.584 20.000 3
PFC var_11 N4 C16 C24 C29 38.937 20.000 3
PFC var_12 C16 C24 C29 C34 176.336 20.000 3
PFC var_13 C24 C29 C34 N8 -31.731 20.000 3
PFC var_14 C29 C34 N8 O14 -70.527 20.000 1
PFC var_15 C34 N8 O14 FE 180.000 20.000 1
PFC var_16 N8 O14 FE O8 0.000 20.000 1
PFC var_17 C3 O3 FE O10 0.000 20.000 1
PFC var_18 FE O3 C3 C36 180.000 20.000 1
PFC CONST_11 O3 C3 N5 O10 0.000 0.000 0
PFC var_19 O3 C3 C36 H363 0.843 20.000 1
PFC var_20 C6 O6 FE O11 0.000 20.000 1
PFC var_21 FE O6 C6 C35 180.000 20.000 1
PFC CONST_12 O6 C6 N6 O11 0.000 0.000 0
PFC var_22 O6 C6 C35 H353 -0.211 20.000 1
PFC var_23 C9 O8 FE O14 0.000 20.000 1
PFC var_24 FE O8 C9 C37 180.000 20.000 1
PFC CONST_13 O8 C9 N8 C34 180.000 0.000 0
PFC var_25 O8 C9 C37 H373 -0.324 20.000 1
PFC var_26 N5 O10 FE O3 0.000 20.000 1
PFC var_27 FE O10 N5 C30 180.000 20.000 1
PFC var_28 O10 N5 C30 C25 -40.997 20.000 1
PFC var_29 N5 C30 C25 C18 -36.523 20.000 3
PFC var_30 C30 C25 C18 C10 148.157 20.000 3
PFC var_31 C25 C18 C10 N1 -84.430 20.000 3
PFC var_32 C18 C10 N1 C4 116.052 20.000 3
PFC CONST_14 C10 N1 C4 O4 0.000 0.000 0
PFC var_33 N1 C4 C13 C21 95.159 20.000 3
PFC var_34 N6 O11 FE O6 0.000 20.000 1
PFC var_35 FE O11 N6 C32 180.000 20.000 1
PFC var_36 O11 N6 C32 C27 -81.500 20.000 1
PFC var_37 N6 C32 C27 C21 42.371 20.000 3
PFC var_38 C32 C27 C21 C13 76.120 20.000 3
PFC var_39 C27 C21 C13 N3 -64.541 20.000 3
PFC var_40 C21 C13 N3 C7 147.123 20.000 3
PFC CONST_15 C13 N3 C7 O7 0.000 0.000 0
PFC var_41 N3 C7 C16 N4 -151.709 20.000 3
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
_chem_comp_chir.atom_id_4
_chem_comp_chir.atom_id_5
_chem_comp_chir.atom_id_6
_chem_comp_chir.atom_id_7
_chem_comp_chir.atom_id_8
PFC chir_01 C10 C1 C18 N1 positiv
. . . . .
PFC chir_02 C11 C2 N2 C38 positiv
. . . . .
PFC chir_03 C13 C4 C21 N3 positiv
. . . . .
PFC chir_04 C16 C7 C24 N4 positiv
. . . . .
PFC chir_05 FE O3 O11 O14 cross5
O10 . O6 O8 .
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
PFC plan-1 C1 0.020
PFC plan-1 C10 0.020
PFC plan-1 N7 0.020
PFC plan-1 O1 0.020
PFC plan-1 H7 0.020
PFC plan-2 C2 0.020
PFC plan-2 C11 0.020
PFC plan-2 N9 0.020
PFC plan-2 O2 0.020
PFC plan-2 H9 0.020
PFC plan-3 C3 0.020
PFC plan-3 N5 0.020
PFC plan-3 O3 0.020
PFC plan-3 C36 0.020
PFC plan-4 C4 0.020
PFC plan-4 C13 0.020
PFC plan-4 N1 0.020
PFC plan-4 O4 0.020
PFC plan-4 H1 0.020
PFC plan-5 C5 0.020
PFC plan-5 C14 0.020
PFC plan-5 N2 0.020
PFC plan-5 O5 0.020
PFC plan-5 H2 0.020
PFC plan-6 C6 0.020
PFC plan-6 N6 0.020
PFC plan-6 O6 0.020
PFC plan-6 C35 0.020
PFC plan-7 C7 0.020
PFC plan-7 C16 0.020
PFC plan-7 N3 0.020
PFC plan-7 O7 0.020
PFC plan-7 H3 0.020
PFC plan-8 C8 0.020
PFC plan-8 C17 0.020
PFC plan-8 N4 0.020
PFC plan-8 O17 0.020
PFC plan-8 H4 0.020
PFC plan-9 C9 0.020
PFC plan-9 N8 0.020
PFC plan-9 O8 0.020
PFC plan-9 C37 0.020
PFC plan-10 N1 0.020
PFC plan-10 C4 0.020
PFC plan-10 C10 0.020
PFC plan-10 H1 0.020
PFC plan-11 N2 0.020
PFC plan-11 C5 0.020
PFC plan-11 C11 0.020
PFC plan-11 H2 0.020
PFC plan-12 N3 0.020
PFC plan-12 C7 0.020
PFC plan-12 C13 0.020
PFC plan-12 H3 0.020
PFC plan-13 N4 0.020
PFC plan-13 C8 0.020
PFC plan-13 C16 0.020
PFC plan-13 H4 0.020
PFC plan-14 N5 0.020
PFC plan-14 C3 0.020
PFC plan-14 C30 0.020
PFC plan-14 O10 0.020
PFC plan-15 N6 0.020
PFC plan-15 C6 0.020
PFC plan-15 C32 0.020
PFC plan-15 O11 0.020
PFC plan-16 N7 0.020
PFC plan-16 C1 0.020
PFC plan-16 C14 0.020
PFC plan-16 H7 0.020
PFC plan-17 N8 0.020
PFC plan-17 C9 0.020
PFC plan-17 C34 0.020
PFC plan-17 O14 0.020
PFC plan-18 N9 0.020
PFC plan-18 C2 0.020
PFC plan-18 C17 0.020
PFC plan-18 H9 0.020
PFC plan-19 C39 0.020
PFC plan-19 C38 0.020
PFC plan-19 C40 0.020
PFC plan-19 C41 0.020
PFC plan-19 C42 0.020
PFC plan-19 C43 0.020
PFC plan-19 C44 0.020
PFC plan-19 H40 0.020
PFC plan-19 H41 0.020
PFC plan-19 H42 0.020
PFC plan-19 H43 0.020
PFC plan-19 H44 0.020
# ------------------------------------------------------
|
