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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
MFN MFN 'N-[4,5,7-TRICARBOXYHEPTANOYL]-L-GAMM' non-polymer 94 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MFN
#
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
MFN O16 O O 0.000 0.000 0.000 0.000
MFN C35 C C1 0.000 0.137 -1.015 0.671
MFN H35 H H 0.000 0.446 -1.896 0.134
MFN N1 N NH1 0.000 -0.055 -1.170 2.023
MFN HN11 H H 0.000 0.100 -2.082 2.429
MFN C1 C CH2 0.000 -0.469 -0.089 2.895
MFN H11A H H 0.000 -0.123 0.846 2.449
MFN H12A H H 0.000 0.023 -0.235 3.859
MFN C2 C CR5 0.000 -1.925 -0.030 3.090
MFN C3 C CR15 0.000 -2.775 -0.601 4.009
MFN H3 H H 0.000 -2.511 -1.256 4.830
MFN C4 C CR5 0.000 -4.052 -0.154 3.655
MFN C5 C CR15 0.000 -3.928 0.648 2.564
MFN H5 H H 0.000 -4.747 1.144 2.058
MFN O1 O O2 0.000 -2.620 0.732 2.206
MFN C13 C CH2 0.000 -5.335 -0.498 4.354
MFN H131 H H 0.000 -6.043 0.326 4.250
MFN H132 H H 0.000 -5.138 -0.677 5.414
MFN O2 O O2 0.000 -5.884 -1.676 3.766
MFN C9 C CR6 0.000 -7.071 -2.120 4.261
MFN C10 C CR16 0.000 -7.664 -3.266 3.731
MFN H10 H H 0.000 -7.180 -3.802 2.923
MFN C11 C CR16 0.000 -8.880 -3.723 4.241
MFN H11 H H 0.000 -9.344 -4.612 3.833
MFN C8 C CR16 0.000 -7.694 -1.430 5.302
MFN H8 H H 0.000 -7.234 -0.540 5.714
MFN C7 C CR16 0.000 -8.910 -1.887 5.812
MFN H7 H H 0.000 -9.399 -1.355 6.619
MFN C6 C CR6 0.000 -9.487 -3.027 5.275
MFN C12 C CH2 0.000 -10.802 -3.521 5.826
MFN H121 H H 0.000 -10.838 -3.255 6.884
MFN H122 H H 0.000 -10.816 -4.608 5.725
MFN C15 C CH2 0.000 -12.010 -2.926 5.108
MFN H151 H H 0.000 -11.967 -1.841 5.223
MFN H152 H H 0.000 -12.910 -3.307 5.594
MFN N2 N NH1 0.000 -12.041 -3.262 3.704
MFN HN2 H H 0.000 -11.582 -2.646 3.048
MFN C16 C C 0.000 -12.675 -4.397 3.219
MFN O3 O O 0.000 -13.266 -5.225 3.908
MFN C17 C CH2 0.000 -12.579 -4.489 1.705
MFN H171 H H 0.000 -11.518 -4.502 1.446
MFN H172 H H 0.000 -13.041 -3.588 1.294
MFN C18 C CH2 0.000 -13.264 -5.726 1.121
MFN H181 H H 0.000 -14.320 -5.675 1.394
MFN H182 H H 0.000 -12.810 -6.602 1.590
MFN C19 C CH1 0.000 -13.132 -5.834 -0.400
MFN H19 H H 0.000 -13.607 -4.959 -0.866
MFN C20 C C 0.000 -13.812 -7.093 -0.898
MFN O5 O OC -0.500 -14.978 -6.869 -1.293
MFN O4 O OC -0.500 -13.281 -8.224 -0.962
MFN N3 N NH1 0.000 -11.756 -5.913 -0.829
MFN HN3 H H 0.000 -11.177 -6.655 -0.464
MFN C21 C C 0.000 -11.195 -5.010 -1.722
MFN O6 O O 0.000 -11.789 -4.067 -2.236
MFN C22 C CH2 0.000 -9.728 -5.309 -1.974
MFN H221 H H 0.000 -9.666 -6.326 -2.368
MFN H222 H H 0.000 -9.216 -5.261 -1.011
MFN C14 C CH2 0.000 -9.064 -4.339 -2.954
MFN H141 H H 0.000 -9.140 -3.338 -2.525
MFN H142 H H 0.000 -9.631 -4.378 -3.887
MFN C23 C CH1 0.000 -7.595 -4.667 -3.234
MFN H23 H H 0.000 -7.524 -5.682 -3.649
MFN C24 C C 0.000 -7.018 -3.681 -4.229
MFN O8 O OC -0.500 -6.518 -2.571 -3.939
MFN O7 O OC -0.500 -7.137 -4.082 -5.408
MFN N4 N NH1 0.000 -6.775 -4.582 -2.046
MFN HN4 H H 0.000 -7.066 -3.961 -1.305
MFN C25 C C 0.000 -5.610 -5.309 -1.875
MFN O9 O O 0.000 -5.135 -6.100 -2.687
MFN C26 C CH2 0.000 -4.933 -5.037 -0.545
MFN H261 H H 0.000 -5.640 -5.291 0.247
MFN H262 H H 0.000 -4.705 -3.970 -0.499
MFN C27 C CH2 0.000 -3.643 -5.845 -0.361
MFN H271 H H 0.000 -2.958 -5.548 -1.158
MFN H272 H H 0.000 -3.902 -6.899 -0.478
MFN C28 C CH1 0.000 -2.966 -5.629 1.010
MFN H282 H H 0.000 -2.764 -4.552 1.098
MFN C29 C C 0.000 -3.882 -6.001 2.170
MFN O11 O OC -0.500 -4.311 -7.152 2.410
MFN O10 O OC -0.500 -4.166 -5.014 2.884
MFN C33 C CH1 0.000 -1.599 -6.352 1.146
MFN H33 H H 0.000 -0.984 -6.049 0.288
MFN C34 C C 0.000 -0.904 -5.839 2.403
MFN O15 O OC -0.500 -0.231 -4.807 2.188
MFN O14 O OC -0.500 -0.996 -6.364 3.535
MFN C32 C CH2 0.000 -1.618 -7.895 1.172
MFN H321 H H 0.000 -2.135 -8.196 2.086
MFN H322 H H 0.000 -0.580 -8.229 1.216
MFN C31 C CH2 0.000 -2.308 -8.526 -0.037
MFN H311 H H 0.000 -1.778 -8.210 -0.937
MFN H312 H H 0.000 -3.336 -8.160 -0.074
MFN C30 C C 0.000 -2.313 -10.037 0.043
MFN O12 O OC -0.500 -2.901 -10.544 -0.938
MFN O13 O OC -0.500 -1.808 -10.717 0.963
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
MFN O16 n/a C35 START
MFN C35 O16 N1 .
MFN H35 C35 . .
MFN N1 C35 C1 .
MFN HN11 N1 . .
MFN C1 N1 C2 .
MFN H11A C1 . .
MFN H12A C1 . .
MFN C2 C1 C3 .
MFN C3 C2 C4 .
MFN H3 C3 . .
MFN C4 C3 C13 .
MFN C5 C4 O1 .
MFN H5 C5 . .
MFN O1 C5 . .
MFN C13 C4 O2 .
MFN H131 C13 . .
MFN H132 C13 . .
MFN O2 C13 C9 .
MFN C9 O2 C8 .
MFN C10 C9 C11 .
MFN H10 C10 . .
MFN C11 C10 H11 .
MFN H11 C11 . .
MFN C8 C9 C7 .
MFN H8 C8 . .
MFN C7 C8 C6 .
MFN H7 C7 . .
MFN C6 C7 C12 .
MFN C12 C6 C15 .
MFN H121 C12 . .
MFN H122 C12 . .
MFN C15 C12 N2 .
MFN H151 C15 . .
MFN H152 C15 . .
MFN N2 C15 C16 .
MFN HN2 N2 . .
MFN C16 N2 C17 .
MFN O3 C16 . .
MFN C17 C16 C18 .
MFN H171 C17 . .
MFN H172 C17 . .
MFN C18 C17 C19 .
MFN H181 C18 . .
MFN H182 C18 . .
MFN C19 C18 N3 .
MFN H19 C19 . .
MFN C20 C19 O4 .
MFN O5 C20 . .
MFN O4 C20 . .
MFN N3 C19 C21 .
MFN HN3 N3 . .
MFN C21 N3 C22 .
MFN O6 C21 . .
MFN C22 C21 C14 .
MFN H221 C22 . .
MFN H222 C22 . .
MFN C14 C22 C23 .
MFN H141 C14 . .
MFN H142 C14 . .
MFN C23 C14 N4 .
MFN H23 C23 . .
MFN C24 C23 O7 .
MFN O8 C24 . .
MFN O7 C24 . .
MFN N4 C23 C25 .
MFN HN4 N4 . .
MFN C25 N4 C26 .
MFN O9 C25 . .
MFN C26 C25 C27 .
MFN H261 C26 . .
MFN H262 C26 . .
MFN C27 C26 C28 .
MFN H271 C27 . .
MFN H272 C27 . .
MFN C28 C27 C33 .
MFN H282 C28 . .
MFN C29 C28 O10 .
MFN O11 C29 . .
MFN O10 C29 . .
MFN C33 C28 C32 .
MFN H33 C33 . .
MFN C34 C33 O14 .
MFN O15 C34 . .
MFN O14 C34 . .
MFN C32 C33 C31 .
MFN H321 C32 . .
MFN H322 C32 . .
MFN C31 C32 C30 .
MFN H311 C31 . .
MFN H312 C31 . .
MFN C30 C31 O13 .
MFN O12 C30 . .
MFN O13 C30 . END
MFN O1 C2 . ADD
MFN C6 C11 . 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
MFN C2 C1 single 1.510 0.020
MFN C1 N1 single 1.450 0.020
MFN H11A C1 single 1.092 0.020
MFN H12A C1 single 1.092 0.020
MFN O1 C2 single 1.370 0.020
MFN O1 C5 single 1.380 0.020
MFN C3 C2 double 1.387 0.020
MFN C9 O2 single 1.370 0.020
MFN O2 C13 single 1.426 0.020
MFN C4 C3 single 1.387 0.020
MFN H3 C3 single 1.083 0.020
MFN O3 C16 double 1.220 0.020
MFN C5 C4 double 1.387 0.020
MFN C13 C4 single 1.510 0.020
MFN O4 C20 deloc 1.250 0.020
MFN H5 C5 single 1.083 0.020
MFN O5 C20 deloc 1.250 0.020
MFN C12 C6 single 1.511 0.020
MFN C6 C11 double 1.390 0.020
MFN C6 C7 single 1.390 0.020
MFN C21 N3 single 1.330 0.020
MFN N3 C19 single 1.450 0.020
MFN HN3 N3 single 1.010 0.020
MFN O6 C21 double 1.220 0.020
MFN C22 C21 single 1.510 0.020
MFN C14 C22 single 1.524 0.020
MFN H221 C22 single 1.092 0.020
MFN H222 C22 single 1.092 0.020
MFN C23 C14 single 1.524 0.020
MFN H141 C14 single 1.092 0.020
MFN H142 C14 single 1.092 0.020
MFN C24 C23 single 1.500 0.020
MFN N4 C23 single 1.450 0.020
MFN H23 C23 single 1.099 0.020
MFN O7 C24 deloc 1.250 0.020
MFN O8 C24 deloc 1.250 0.020
MFN C25 N4 single 1.330 0.020
MFN HN4 N4 single 1.010 0.020
MFN O9 C25 double 1.220 0.020
MFN C26 C25 single 1.510 0.020
MFN C27 C26 single 1.524 0.020
MFN H261 C26 single 1.092 0.020
MFN H262 C26 single 1.092 0.020
MFN C28 C27 single 1.524 0.020
MFN H271 C27 single 1.092 0.020
MFN H272 C27 single 1.092 0.020
MFN C29 C28 single 1.500 0.020
MFN C33 C28 single 1.524 0.020
MFN H282 C28 single 1.099 0.020
MFN O10 C29 deloc 1.250 0.020
MFN O11 C29 deloc 1.250 0.020
MFN C20 C19 single 1.500 0.020
MFN C19 C18 single 1.524 0.020
MFN H19 C19 single 1.099 0.020
MFN C17 C16 single 1.510 0.020
MFN C16 N2 single 1.330 0.020
MFN C18 C17 single 1.524 0.020
MFN H171 C17 single 1.092 0.020
MFN H172 C17 single 1.092 0.020
MFN H181 C18 single 1.092 0.020
MFN H182 C18 single 1.092 0.020
MFN N2 C15 single 1.450 0.020
MFN HN2 N2 single 1.010 0.020
MFN C15 C12 single 1.524 0.020
MFN H151 C15 single 1.092 0.020
MFN H152 C15 single 1.092 0.020
MFN H121 C12 single 1.092 0.020
MFN H122 C12 single 1.092 0.020
MFN C11 C10 single 1.390 0.020
MFN H11 C11 single 1.083 0.020
MFN C10 C9 double 1.390 0.020
MFN H10 C10 single 1.083 0.020
MFN C7 C8 double 1.390 0.020
MFN H7 C7 single 1.083 0.020
MFN C8 C9 single 1.390 0.020
MFN H8 C8 single 1.083 0.020
MFN H131 C13 single 1.092 0.020
MFN H132 C13 single 1.092 0.020
MFN N1 C35 single 1.330 0.020
MFN HN11 N1 single 1.010 0.020
MFN O12 C30 deloc 1.250 0.020
MFN O13 C30 deloc 1.250 0.020
MFN C30 C31 single 1.510 0.020
MFN C31 C32 single 1.524 0.020
MFN H311 C31 single 1.092 0.020
MFN H312 C31 single 1.092 0.020
MFN C32 C33 single 1.524 0.020
MFN H321 C32 single 1.092 0.020
MFN H322 C32 single 1.092 0.020
MFN C34 C33 single 1.500 0.020
MFN H33 C33 single 1.099 0.020
MFN O14 C34 deloc 1.250 0.020
MFN O15 C34 deloc 1.250 0.020
MFN C35 O16 double 1.220 0.020
MFN H35 C35 single 1.077 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
MFN O16 C35 H35 123.000 3.000
MFN O16 C35 N1 120.000 3.000
MFN H35 C35 N1 120.000 3.000
MFN C35 N1 HN11 120.000 3.000
MFN C35 N1 C1 120.000 3.000
MFN HN11 N1 C1 118.500 3.000
MFN N1 C1 H11A 109.470 3.000
MFN N1 C1 H12A 109.470 3.000
MFN N1 C1 C2 109.500 3.000
MFN H11A C1 H12A 107.900 3.000
MFN H11A C1 C2 109.470 3.000
MFN H12A C1 C2 109.470 3.000
MFN C1 C2 C3 126.000 3.000
MFN C1 C2 O1 126.000 3.000
MFN C3 C2 O1 108.000 3.000
MFN C2 C3 H3 126.000 3.000
MFN C2 C3 C4 108.000 3.000
MFN H3 C3 C4 126.000 3.000
MFN C3 C4 C5 108.000 3.000
MFN C3 C4 C13 126.000 3.000
MFN C5 C4 C13 126.000 3.000
MFN C4 C5 H5 126.000 3.000
MFN C4 C5 O1 108.000 3.000
MFN H5 C5 O1 126.000 3.000
MFN C5 O1 C2 108.000 3.000
MFN C4 C13 H131 109.470 3.000
MFN C4 C13 H132 109.470 3.000
MFN C4 C13 O2 109.500 3.000
MFN H131 C13 H132 107.900 3.000
MFN H131 C13 O2 109.470 3.000
MFN H132 C13 O2 109.470 3.000
MFN C13 O2 C9 120.000 3.000
MFN O2 C9 C10 120.000 3.000
MFN O2 C9 C8 120.000 3.000
MFN C10 C9 C8 120.000 3.000
MFN C9 C10 H10 120.000 3.000
MFN C9 C10 C11 120.000 3.000
MFN H10 C10 C11 120.000 3.000
MFN C10 C11 H11 120.000 3.000
MFN C10 C11 C6 120.000 3.000
MFN H11 C11 C6 120.000 3.000
MFN C9 C8 H8 120.000 3.000
MFN C9 C8 C7 120.000 3.000
MFN H8 C8 C7 120.000 3.000
MFN C8 C7 H7 120.000 3.000
MFN C8 C7 C6 120.000 3.000
MFN H7 C7 C6 120.000 3.000
MFN C7 C6 C12 120.000 3.000
MFN C7 C6 C11 120.000 3.000
MFN C12 C6 C11 120.000 3.000
MFN C6 C12 H121 109.470 3.000
MFN C6 C12 H122 109.470 3.000
MFN C6 C12 C15 109.470 3.000
MFN H121 C12 H122 107.900 3.000
MFN H121 C12 C15 109.470 3.000
MFN H122 C12 C15 109.470 3.000
MFN C12 C15 H151 109.470 3.000
MFN C12 C15 H152 109.470 3.000
MFN C12 C15 N2 112.000 3.000
MFN H151 C15 H152 107.900 3.000
MFN H151 C15 N2 109.470 3.000
MFN H152 C15 N2 109.470 3.000
MFN C15 N2 HN2 118.500 3.000
MFN C15 N2 C16 121.500 3.000
MFN HN2 N2 C16 120.000 3.000
MFN N2 C16 O3 123.000 3.000
MFN N2 C16 C17 116.500 3.000
MFN O3 C16 C17 120.500 3.000
MFN C16 C17 H171 109.470 3.000
MFN C16 C17 H172 109.470 3.000
MFN C16 C17 C18 109.470 3.000
MFN H171 C17 H172 107.900 3.000
MFN H171 C17 C18 109.470 3.000
MFN H172 C17 C18 109.470 3.000
MFN C17 C18 H181 109.470 3.000
MFN C17 C18 H182 109.470 3.000
MFN C17 C18 C19 111.000 3.000
MFN H181 C18 H182 107.900 3.000
MFN H181 C18 C19 109.470 3.000
MFN H182 C18 C19 109.470 3.000
MFN C18 C19 H19 108.340 3.000
MFN C18 C19 C20 109.470 3.000
MFN C18 C19 N3 110.000 3.000
MFN H19 C19 C20 108.810 3.000
MFN H19 C19 N3 108.550 3.000
MFN C20 C19 N3 111.600 3.000
MFN C19 C20 O5 118.500 3.000
MFN C19 C20 O4 118.500 3.000
MFN O5 C20 O4 123.000 3.000
MFN C19 N3 HN3 118.500 3.000
MFN C19 N3 C21 121.500 3.000
MFN HN3 N3 C21 120.000 3.000
MFN N3 C21 O6 123.000 3.000
MFN N3 C21 C22 116.500 3.000
MFN O6 C21 C22 120.500 3.000
MFN C21 C22 H221 109.470 3.000
MFN C21 C22 H222 109.470 3.000
MFN C21 C22 C14 109.470 3.000
MFN H221 C22 H222 107.900 3.000
MFN H221 C22 C14 109.470 3.000
MFN H222 C22 C14 109.470 3.000
MFN C22 C14 H141 109.470 3.000
MFN C22 C14 H142 109.470 3.000
MFN C22 C14 C23 111.000 3.000
MFN H141 C14 H142 107.900 3.000
MFN H141 C14 C23 109.470 3.000
MFN H142 C14 C23 109.470 3.000
MFN C14 C23 H23 108.340 3.000
MFN C14 C23 C24 109.470 3.000
MFN C14 C23 N4 110.000 3.000
MFN H23 C23 C24 108.810 3.000
MFN H23 C23 N4 108.550 3.000
MFN C24 C23 N4 111.600 3.000
MFN C23 C24 O8 118.500 3.000
MFN C23 C24 O7 118.500 3.000
MFN O8 C24 O7 123.000 3.000
MFN C23 N4 HN4 118.500 3.000
MFN C23 N4 C25 121.500 3.000
MFN HN4 N4 C25 120.000 3.000
MFN N4 C25 O9 123.000 3.000
MFN N4 C25 C26 116.500 3.000
MFN O9 C25 C26 120.500 3.000
MFN C25 C26 H261 109.470 3.000
MFN C25 C26 H262 109.470 3.000
MFN C25 C26 C27 109.470 3.000
MFN H261 C26 H262 107.900 3.000
MFN H261 C26 C27 109.470 3.000
MFN H262 C26 C27 109.470 3.000
MFN C26 C27 H271 109.470 3.000
MFN C26 C27 H272 109.470 3.000
MFN C26 C27 C28 111.000 3.000
MFN H271 C27 H272 107.900 3.000
MFN H271 C27 C28 109.470 3.000
MFN H272 C27 C28 109.470 3.000
MFN C27 C28 H282 108.340 3.000
MFN C27 C28 C29 109.470 3.000
MFN C27 C28 C33 111.000 3.000
MFN H282 C28 C29 108.810 3.000
MFN H282 C28 C33 108.340 3.000
MFN C29 C28 C33 109.470 3.000
MFN C28 C29 O11 118.500 3.000
MFN C28 C29 O10 118.500 3.000
MFN O11 C29 O10 123.000 3.000
MFN C28 C33 H33 108.340 3.000
MFN C28 C33 C34 109.470 3.000
MFN C28 C33 C32 111.000 3.000
MFN H33 C33 C34 108.810 3.000
MFN H33 C33 C32 108.340 3.000
MFN C34 C33 C32 109.470 3.000
MFN C33 C34 O15 118.500 3.000
MFN C33 C34 O14 118.500 3.000
MFN O15 C34 O14 123.000 3.000
MFN C33 C32 H321 109.470 3.000
MFN C33 C32 H322 109.470 3.000
MFN C33 C32 C31 111.000 3.000
MFN H321 C32 H322 107.900 3.000
MFN H321 C32 C31 109.470 3.000
MFN H322 C32 C31 109.470 3.000
MFN C32 C31 H311 109.470 3.000
MFN C32 C31 H312 109.470 3.000
MFN C32 C31 C30 109.470 3.000
MFN H311 C31 H312 107.900 3.000
MFN H311 C31 C30 109.470 3.000
MFN H312 C31 C30 109.470 3.000
MFN C31 C30 O12 118.500 3.000
MFN C31 C30 O13 118.500 3.000
MFN O12 C30 O13 123.000 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
MFN var_1 O16 C35 N1 C1 -0.064 20.000 1
MFN var_2 C35 N1 C1 C2 93.679 20.000 3
MFN var_3 N1 C1 C2 C3 90.021 20.000 2
MFN CONST_1 C1 C2 C3 C4 180.000 0.000 0
MFN CONST_2 C2 C3 C4 C13 180.000 0.000 0
MFN CONST_3 C3 C4 C5 O1 0.000 0.000 0
MFN CONST_4 C4 C5 O1 C2 0.000 0.000 0
MFN CONST_5 C5 O1 C2 C1 180.000 0.000 0
MFN var_4 C3 C4 C13 O2 -90.000 20.000 2
MFN var_5 C4 C13 O2 C9 -178.646 20.000 1
MFN var_6 C13 O2 C9 C8 -0.111 20.000 1
MFN CONST_6 O2 C9 C10 C11 180.000 0.000 0
MFN CONST_7 C9 C10 C11 C6 0.000 0.000 0
MFN CONST_8 O2 C9 C8 C7 180.000 0.000 0
MFN CONST_9 C9 C8 C7 C6 0.000 0.000 0
MFN CONST_10 C8 C7 C6 C12 180.000 0.000 0
MFN CONST_11 C7 C6 C11 C10 0.000 0.000 0
MFN var_7 C7 C6 C12 C15 89.967 20.000 2
MFN var_8 C6 C12 C15 N2 61.149 20.000 3
MFN var_9 C12 C15 N2 C16 90.028 20.000 3
MFN CONST_12 C15 N2 C16 C17 180.000 0.000 0
MFN var_10 N2 C16 C17 C18 179.942 20.000 3
MFN var_11 C16 C17 C18 C19 -178.471 20.000 3
MFN var_12 C17 C18 C19 N3 60.287 20.000 3
MFN var_13 C18 C19 C20 O4 -86.282 20.000 3
MFN var_14 C18 C19 N3 C21 -122.913 20.000 3
MFN CONST_13 C19 N3 C21 C22 180.000 0.000 0
MFN var_15 N3 C21 C22 C14 179.993 20.000 3
MFN var_16 C21 C22 C14 C23 -178.454 20.000 3
MFN var_17 C22 C14 C23 N4 -62.275 20.000 3
MFN var_18 C14 C23 C24 O7 -91.317 20.000 3
MFN var_19 C14 C23 N4 C25 152.936 20.000 3
MFN CONST_14 C23 N4 C25 C26 180.000 0.000 0
MFN var_20 N4 C25 C26 C27 -179.993 20.000 3
MFN var_21 C25 C26 C27 C28 -177.635 20.000 3
MFN var_22 C26 C27 C28 C33 -175.047 20.000 3
MFN var_23 C27 C28 C29 O10 -115.896 20.000 3
MFN var_24 C27 C28 C33 C32 -67.448 20.000 3
MFN var_25 C28 C33 C34 O14 92.144 20.000 3
MFN var_26 C28 C33 C32 C31 55.595 20.000 3
MFN var_27 C33 C32 C31 C30 -179.429 20.000 3
MFN var_28 C32 C31 C30 O13 -0.820 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
MFN chir_01 C23 C14 C24 N4 negativ
MFN chir_02 C28 C27 C29 C33 negativ
MFN chir_03 C19 N3 C20 C18 negativ
MFN chir_04 C33 C28 C32 C34 positiv
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
MFN plan-1 C2 0.020
MFN plan-1 C1 0.020
MFN plan-1 O1 0.020
MFN plan-1 C3 0.020
MFN plan-1 C4 0.020
MFN plan-1 C5 0.020
MFN plan-1 H3 0.020
MFN plan-1 C13 0.020
MFN plan-1 H5 0.020
MFN plan-2 C6 0.020
MFN plan-2 C12 0.020
MFN plan-2 C11 0.020
MFN plan-2 C7 0.020
MFN plan-2 C10 0.020
MFN plan-2 C8 0.020
MFN plan-2 C9 0.020
MFN plan-2 H11 0.020
MFN plan-2 H10 0.020
MFN plan-2 H7 0.020
MFN plan-2 H8 0.020
MFN plan-2 O2 0.020
MFN plan-3 N3 0.020
MFN plan-3 C21 0.020
MFN plan-3 C19 0.020
MFN plan-3 HN3 0.020
MFN plan-4 C21 0.020
MFN plan-4 N3 0.020
MFN plan-4 O6 0.020
MFN plan-4 C22 0.020
MFN plan-4 HN3 0.020
MFN plan-5 C24 0.020
MFN plan-5 C23 0.020
MFN plan-5 O7 0.020
MFN plan-5 O8 0.020
MFN plan-6 N4 0.020
MFN plan-6 C23 0.020
MFN plan-6 C25 0.020
MFN plan-6 HN4 0.020
MFN plan-7 C25 0.020
MFN plan-7 N4 0.020
MFN plan-7 O9 0.020
MFN plan-7 C26 0.020
MFN plan-7 HN4 0.020
MFN plan-8 C29 0.020
MFN plan-8 C28 0.020
MFN plan-8 O10 0.020
MFN plan-8 O11 0.020
MFN plan-9 C20 0.020
MFN plan-9 O4 0.020
MFN plan-9 O5 0.020
MFN plan-9 C19 0.020
MFN plan-10 C16 0.020
MFN plan-10 O3 0.020
MFN plan-10 C17 0.020
MFN plan-10 N2 0.020
MFN plan-10 HN2 0.020
MFN plan-11 N2 0.020
MFN plan-11 C16 0.020
MFN plan-11 C15 0.020
MFN plan-11 HN2 0.020
MFN plan-12 N1 0.020
MFN plan-12 C1 0.020
MFN plan-12 C35 0.020
MFN plan-12 HN11 0.020
MFN plan-12 H35 0.020
MFN plan-13 C30 0.020
MFN plan-13 O12 0.020
MFN plan-13 O13 0.020
MFN plan-13 C31 0.020
MFN plan-14 C34 0.020
MFN plan-14 C33 0.020
MFN plan-14 O14 0.020
MFN plan-14 O15 0.020
MFN plan-15 C35 0.020
MFN plan-15 N1 0.020
MFN plan-15 O16 0.020
MFN plan-15 H35 0.020
MFN plan-15 HN11 0.020
# ------------------------------------------------------
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