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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
ALB ALB 'DELTA-2-ALBOMYCIN A1 ' non-polymer 125 69 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ALB
#
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
ALB O16 O O 0.000 0.000 0.000 0.000
ALB C37 C C 0.000 -0.278 0.257 -1.158
ALB N10 N NH2 0.000 0.270 -0.461 -2.157
ALB H1N2 H H 0.000 0.043 -0.252 -3.122
ALB H1N3 H H 0.000 0.914 -1.216 -1.951
ALB N11 N N 0.000 -1.128 1.252 -1.437
ALB C34 C CR6 0.000 -2.373 0.976 -1.815
ALB N8 N NR6 0.000 -3.223 1.985 -2.202
ALB C36 C CH3 0.000 -2.760 3.375 -2.205
ALB H361 H H 0.000 -2.958 3.815 -1.262
ALB H362 H H 0.000 -1.718 3.399 -2.394
ALB H363 H H 0.000 -3.269 3.914 -2.961
ALB C35 C CR16 0.000 -2.843 -0.357 -1.816
ALB H35 H H 0.000 -2.194 -1.168 -1.507
ALB C33 C CR16 0.000 -4.113 -0.607 -2.206
ALB H33 H H 0.000 -4.486 -1.623 -2.216
ALB N9 N NR6 0.000 -4.925 0.423 -2.589
ALB C32 C CR6 0.000 -4.482 1.694 -2.584
ALB O15 O O 0.000 -5.226 2.590 -2.929
ALB C30 C CH1 0.000 -6.300 0.141 -3.009
ALB H30 H H 0.000 -6.801 1.055 -3.357
ALB C29 C CH1 0.000 -6.334 -0.958 -4.095
ALB H29 H H 0.000 -6.422 -0.476 -5.079
ALB O17 O OH1 0.000 -5.100 -1.677 -4.048
ALB H17 H H 0.000 -5.069 -2.309 -4.778
ALB S S S2 0.000 -7.257 -0.663 -1.651
ALB C31 C CH1 0.000 -8.388 -1.661 -2.717
ALB H31 H H 0.000 -9.269 -1.075 -3.013
ALB C28 C CH1 0.000 -7.479 -1.947 -3.934
ALB H28 H H 0.000 -7.058 -2.957 -3.827
ALB O18 O OH1 0.000 -8.278 -1.910 -5.118
ALB H18 H H 0.000 -7.721 -2.088 -5.888
ALB C27 C CH1 0.000 -8.800 -2.958 -2.020
ALB H27 H H 0.000 -7.900 -3.502 -1.697
ALB O14 O OH1 0.000 -9.547 -3.770 -2.927
ALB H14 H H 0.000 -10.338 -3.291 -3.210
ALB C25 C CH1 0.000 -9.661 -2.629 -0.799
ALB H25 H H 0.000 -9.085 -2.005 -0.102
ALB C26 C C 0.000 -10.067 -3.908 -0.111
ALB O13 O OC -0.500 -11.279 -4.194 0.011
ALB O12 O OC -0.500 -9.192 -4.682 0.336
ALB N7 N NH1 0.000 -10.860 -1.904 -1.229
ALB H7N1 H H 0.000 -11.209 -2.017 -2.170
ALB C24 C C 0.000 -11.498 -1.087 -0.367
ALB O11 O O 0.000 -11.080 -0.952 0.764
ALB C22 C CH1 0.000 -12.730 -0.342 -0.809
ALB H22 H H 0.000 -13.503 -1.061 -1.114
ALB C23 C CH2 0.000 -12.381 0.566 -1.990
ALB H232 H H 0.000 -13.252 1.170 -2.254
ALB H231 H H 0.000 -12.093 -0.047 -2.847
ALB O10 O OH1 0.000 -11.296 1.422 -1.628
ALB H10 H H 0.000 -11.076 1.995 -2.375
ALB N6 N NH1 0.000 -13.233 0.472 0.301
ALB H6N H H 0.000 -12.603 0.774 1.031
ALB C21 C C 0.000 -14.535 0.818 0.348
ALB O9 O O 0.000 -15.291 0.454 -0.529
ALB C6 C CH1 0.000 -15.049 1.652 1.486
ALB H6 H H 0.000 -14.281 2.411 1.691
ALB N1 N NH1 0.000 -16.265 2.379 1.128
ALB H1 H H 0.000 -16.347 3.347 1.404
ALB C2 C C 0.000 -17.277 1.822 0.452
ALB O2 O O 0.000 -17.380 0.613 0.437
ALB C9 C CH2 0.000 -15.193 0.826 2.755
ALB H92 H H 0.000 -15.827 1.386 3.445
ALB H91 H H 0.000 -14.198 0.709 3.189
ALB C12 C CH2 0.000 -15.803 -0.548 2.503
ALB H122 H H 0.000 -15.027 -1.215 2.123
ALB H121 H H 0.000 -16.595 -0.451 1.757
ALB C15 C CH2 0.000 -16.388 -1.127 3.801
ALB H152 H H 0.000 -15.859 -0.703 4.658
ALB H151 H H 0.000 -16.268 -2.212 3.801
ALB N3 N N 0.000 -17.803 -0.792 3.888
ALB O6 O O2 0.000 -18.821 -1.700 3.512
ALB FE FE FE 0.000 -20.185 -0.740 2.885
ALB O1 O O2 0.000 -19.324 0.730 3.918
ALB C1 C C 0.000 -18.259 0.369 4.300
ALB C19 C CH3 0.000 -17.528 1.193 5.328
ALB H191 H H 0.000 -17.795 0.865 6.300
ALB H192 H H 0.000 -16.483 1.082 5.194
ALB H193 H H 0.000 -17.791 2.213 5.216
ALB O3 O O2 0.000 -21.013 -2.244 1.904
ALB C3 C C 0.000 -20.786 -2.131 0.742
ALB C18 C CH3 0.000 -21.261 -3.186 -0.226
ALB H181 H H 0.000 -20.964 -2.925 -1.210
ALB H182 H H 0.000 -20.836 -4.122 0.032
ALB H183 H H 0.000 -22.317 -3.256 -0.185
ALB O5 O O2 0.000 -21.418 -0.973 4.420
ALB C5 C C 0.000 -22.302 -0.162 4.342
ALB C20 C CH3 0.000 -23.391 -0.177 5.378
ALB H201 H H 0.000 -24.094 0.585 5.163
ALB H202 H H 0.000 -23.877 -1.118 5.367
ALB H203 H H 0.000 -22.971 -0.009 6.335
ALB O8 O O2 0.000 -21.434 0.391 2.286
ALB N5 N N 0.000 -22.297 0.699 3.352
ALB C17 C CH2 0.000 -23.083 1.931 3.286
ALB H172 H H 0.000 -23.753 1.979 4.146
ALB H171 H H 0.000 -23.672 1.935 2.366
ALB C14 C CH2 0.000 -22.144 3.144 3.298
ALB H142 H H 0.000 -21.367 2.985 4.049
ALB H141 H H 0.000 -22.719 4.036 3.555
ALB C11 C CH2 0.000 -21.498 3.330 1.925
ALB H112 H H 0.000 -22.219 3.800 1.253
ALB H111 H H 0.000 -21.215 2.353 1.529
ALB C8 C CH1 0.000 -20.257 4.212 2.040
ALB H8 H H 0.000 -20.547 5.175 2.483
ALB N12 N NH2 0.000 -19.247 3.579 2.901
ALB H1N5 H H 0.000 -19.427 2.676 3.324
ALB H1N4 H H 0.000 -18.362 4.042 3.078
ALB O7 O O2 0.000 -19.368 -0.423 1.324
ALB N4 N N 0.000 -20.107 -1.076 0.323
ALB C16 C CH2 0.000 -20.137 -0.655 -1.066
ALB H162 H H 0.000 -21.185 -0.483 -1.318
ALB H161 H H 0.000 -19.756 -1.494 -1.654
ALB C13 C CH2 0.000 -19.331 0.587 -1.377
ALB H132 H H 0.000 -19.573 0.879 -2.401
ALB H131 H H 0.000 -18.277 0.310 -1.318
ALB C10 C CH2 0.000 -19.605 1.756 -0.434
ALB H102 H H 0.000 -19.900 1.379 0.547
ALB H101 H H 0.000 -20.405 2.378 -0.839
ALB C7 C CH1 0.000 -18.328 2.588 -0.300
ALB H7 H H 0.000 -17.939 2.710 -1.321
ALB N2 N NH1 0.000 -18.552 3.919 0.199
ALB H2 H H 0.000 -17.749 4.532 0.164
ALB C4 C C 0.000 -19.655 4.462 0.699
ALB O4 O O 0.000 -20.243 5.257 -0.021
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
ALB O16 n/a C37 START
ALB C37 O16 N11 .
ALB N10 C37 H1N3 .
ALB H1N2 N10 . .
ALB H1N3 N10 . .
ALB N11 C37 C34 .
ALB C34 N11 C35 .
ALB N8 C34 C36 .
ALB C36 N8 H363 .
ALB H361 C36 . .
ALB H362 C36 . .
ALB H363 C36 . .
ALB C35 C34 C33 .
ALB H35 C35 . .
ALB C33 C35 N9 .
ALB H33 C33 . .
ALB N9 C33 C30 .
ALB C32 N9 O15 .
ALB O15 C32 . .
ALB C30 N9 S .
ALB H30 C30 . .
ALB C29 C30 O17 .
ALB H29 C29 . .
ALB O17 C29 H17 .
ALB H17 O17 . .
ALB S C30 C31 .
ALB C31 S C27 .
ALB H31 C31 . .
ALB C28 C31 O18 .
ALB H28 C28 . .
ALB O18 C28 H18 .
ALB H18 O18 . .
ALB C27 C31 C25 .
ALB H27 C27 . .
ALB O14 C27 H14 .
ALB H14 O14 . .
ALB C25 C27 N7 .
ALB H25 C25 . .
ALB C26 C25 O12 .
ALB O13 C26 . .
ALB O12 C26 . .
ALB N7 C25 C24 .
ALB H7N1 N7 . .
ALB C24 N7 C22 .
ALB O11 C24 . .
ALB C22 C24 N6 .
ALB H22 C22 . .
ALB C23 C22 O10 .
ALB H232 C23 . .
ALB H231 C23 . .
ALB O10 C23 H10 .
ALB H10 O10 . .
ALB N6 C22 C21 .
ALB H6N N6 . .
ALB C21 N6 C6 .
ALB O9 C21 . .
ALB C6 C21 C9 .
ALB H6 C6 . .
ALB N1 C6 C2 .
ALB H1 N1 . .
ALB C2 N1 O2 .
ALB O2 C2 . .
ALB C9 C6 C12 .
ALB H92 C9 . .
ALB H91 C9 . .
ALB C12 C9 C15 .
ALB H122 C12 . .
ALB H121 C12 . .
ALB C15 C12 N3 .
ALB H152 C15 . .
ALB H151 C15 . .
ALB N3 C15 O6 .
ALB O6 N3 FE .
ALB FE O6 O7 .
ALB O1 FE C1 .
ALB C1 O1 C19 .
ALB C19 C1 H193 .
ALB H191 C19 . .
ALB H192 C19 . .
ALB H193 C19 . .
ALB O3 FE C3 .
ALB C3 O3 C18 .
ALB C18 C3 H183 .
ALB H181 C18 . .
ALB H182 C18 . .
ALB H183 C18 . .
ALB O5 FE C5 .
ALB C5 O5 C20 .
ALB C20 C5 H203 .
ALB H201 C20 . .
ALB H202 C20 . .
ALB H203 C20 . .
ALB O8 FE N5 .
ALB N5 O8 C17 .
ALB C17 N5 C14 .
ALB H172 C17 . .
ALB H171 C17 . .
ALB C14 C17 C11 .
ALB H142 C14 . .
ALB H141 C14 . .
ALB C11 C14 C8 .
ALB H112 C11 . .
ALB H111 C11 . .
ALB C8 C11 N12 .
ALB H8 C8 . .
ALB N12 C8 H1N4 .
ALB H1N5 N12 . .
ALB H1N4 N12 . .
ALB O7 FE N4 .
ALB N4 O7 C16 .
ALB C16 N4 C13 .
ALB H162 C16 . .
ALB H161 C16 . .
ALB C13 C16 C10 .
ALB H132 C13 . .
ALB H131 C13 . .
ALB C10 C13 C7 .
ALB H102 C10 . .
ALB H101 C10 . .
ALB C7 C10 N2 .
ALB H7 C7 . .
ALB N2 C7 C4 .
ALB H2 N2 . .
ALB C4 N2 O4 .
ALB O4 C4 . END
ALB C1 N3 . ADD
ALB C2 C7 . ADD
ALB C3 N4 . ADD
ALB C4 C8 . ADD
ALB C5 N5 . ADD
ALB C28 C29 . ADD
ALB C32 N8 . 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
ALB C19 C1 single 1.500 0.020
ALB C1 N3 single 1.330 0.020
ALB C1 O1 double 1.454 0.020
ALB C2 C7 single 1.500 0.020
ALB C2 N1 single 1.330 0.020
ALB O2 C2 double 1.220 0.020
ALB C18 C3 single 1.500 0.020
ALB C3 N4 single 1.330 0.020
ALB C3 O3 double 1.454 0.020
ALB C4 C8 single 1.500 0.020
ALB C4 N2 single 1.330 0.020
ALB O4 C4 double 1.220 0.020
ALB C20 C5 single 1.500 0.020
ALB C5 N5 single 1.330 0.020
ALB C5 O5 double 1.454 0.020
ALB C9 C6 single 1.524 0.020
ALB C6 C21 single 1.500 0.020
ALB N1 C6 single 1.450 0.020
ALB H6 C6 single 1.099 0.020
ALB C7 C10 single 1.524 0.020
ALB N2 C7 single 1.450 0.020
ALB H7 C7 single 1.099 0.020
ALB C8 C11 single 1.524 0.020
ALB N12 C8 single 1.450 0.020
ALB H8 C8 single 1.099 0.020
ALB C12 C9 single 1.524 0.020
ALB H92 C9 single 1.092 0.020
ALB H91 C9 single 1.092 0.020
ALB C10 C13 single 1.524 0.020
ALB H102 C10 single 1.092 0.020
ALB H101 C10 single 1.092 0.020
ALB C11 C14 single 1.524 0.020
ALB H112 C11 single 1.092 0.020
ALB H111 C11 single 1.092 0.020
ALB C15 C12 single 1.524 0.020
ALB H122 C12 single 1.092 0.020
ALB H121 C12 single 1.092 0.020
ALB C13 C16 single 1.524 0.020
ALB H132 C13 single 1.092 0.020
ALB H131 C13 single 1.092 0.020
ALB C14 C17 single 1.524 0.020
ALB H142 C14 single 1.092 0.020
ALB H141 C14 single 1.092 0.020
ALB N3 C15 single 1.455 0.020
ALB H152 C15 single 1.092 0.020
ALB H151 C15 single 1.092 0.020
ALB C16 N4 single 1.455 0.020
ALB H162 C16 single 1.092 0.020
ALB H161 C16 single 1.092 0.020
ALB C17 N5 single 1.455 0.020
ALB H172 C17 single 1.092 0.020
ALB H171 C17 single 1.092 0.020
ALB H183 C18 single 1.059 0.020
ALB H182 C18 single 1.059 0.020
ALB H181 C18 single 1.059 0.020
ALB H193 C19 single 1.059 0.020
ALB H192 C19 single 1.059 0.020
ALB H191 C19 single 1.059 0.020
ALB H203 C20 single 1.059 0.020
ALB H202 C20 single 1.059 0.020
ALB H201 C20 single 1.059 0.020
ALB C21 N6 single 1.330 0.020
ALB O9 C21 double 1.220 0.020
ALB C23 C22 single 1.524 0.020
ALB C22 C24 single 1.500 0.020
ALB N6 C22 single 1.450 0.020
ALB H22 C22 single 1.099 0.020
ALB O10 C23 single 1.432 0.020
ALB H232 C23 single 1.092 0.020
ALB H231 C23 single 1.092 0.020
ALB C24 N7 single 1.330 0.020
ALB O11 C24 double 1.220 0.020
ALB C26 C25 single 1.500 0.020
ALB C25 C27 single 1.524 0.020
ALB N7 C25 single 1.450 0.020
ALB H25 C25 single 1.099 0.020
ALB O12 C26 deloc 1.250 0.020
ALB O13 C26 deloc 1.250 0.020
ALB C27 C31 single 1.524 0.020
ALB O14 C27 single 1.432 0.020
ALB H27 C27 single 1.099 0.020
ALB C28 C29 single 1.524 0.020
ALB C28 C31 single 1.524 0.020
ALB O18 C28 single 1.432 0.020
ALB H28 C28 single 1.099 0.020
ALB C29 C30 single 1.524 0.020
ALB O17 C29 single 1.432 0.020
ALB H29 C29 single 1.099 0.020
ALB S C30 single 1.765 0.020
ALB C30 N9 single 1.465 0.020
ALB H30 C30 single 1.099 0.020
ALB C31 S single 1.765 0.020
ALB H31 C31 single 1.099 0.020
ALB C32 N8 single 1.410 0.020
ALB C32 N9 single 1.410 0.020
ALB O15 C32 double 1.250 0.020
ALB C33 C35 double 1.390 0.020
ALB N9 C33 single 1.337 0.020
ALB H33 C33 single 1.083 0.020
ALB C35 C34 single 1.390 0.020
ALB N8 C34 single 1.410 0.020
ALB C34 N11 double 1.355 0.020
ALB H35 C35 single 1.083 0.020
ALB C36 N8 single 1.465 0.020
ALB H363 C36 single 1.059 0.020
ALB H362 C36 single 1.059 0.020
ALB H361 C36 single 1.059 0.020
ALB N10 C37 single 1.332 0.020
ALB N11 C37 single 1.330 0.020
ALB C37 O16 double 1.220 0.020
ALB O1 FE single 1.870 0.020
ALB O3 FE single 1.870 0.020
ALB O5 FE single 1.870 0.020
ALB FE O6 single 1.870 0.020
ALB O7 FE single 1.870 0.020
ALB O8 FE single 1.870 0.020
ALB H1 N1 single 1.010 0.020
ALB H2 N2 single 1.010 0.020
ALB O6 N3 single 1.255 0.020
ALB N4 O7 single 1.255 0.020
ALB N5 O8 single 1.255 0.020
ALB H6N N6 single 1.010 0.020
ALB H7N1 N7 single 1.010 0.020
ALB H1N3 N10 single 1.010 0.020
ALB H1N2 N10 single 1.010 0.020
ALB H1N4 N12 single 1.010 0.020
ALB H1N5 N12 single 1.010 0.020
ALB H10 O10 single 0.967 0.020
ALB H14 O14 single 0.967 0.020
ALB H17 O17 single 0.967 0.020
ALB H18 O18 single 0.967 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
ALB O16 C37 N10 123.000 3.000
ALB O16 C37 N11 123.000 3.000
ALB N10 C37 N11 120.000 3.000
ALB C37 N10 H1N2 120.000 3.000
ALB C37 N10 H1N3 120.000 3.000
ALB H1N2 N10 H1N3 120.000 3.000
ALB C37 N11 C34 120.000 3.000
ALB N11 C34 N8 120.000 3.000
ALB N11 C34 C35 120.000 3.000
ALB N8 C34 C35 120.000 3.000
ALB C34 N8 C36 120.000 3.000
ALB C34 N8 C32 120.000 3.000
ALB C36 N8 C32 120.000 3.000
ALB N8 C36 H361 109.470 3.000
ALB N8 C36 H362 109.470 3.000
ALB N8 C36 H363 109.470 3.000
ALB H361 C36 H362 109.470 3.000
ALB H361 C36 H363 109.470 3.000
ALB H362 C36 H363 109.470 3.000
ALB C34 C35 H35 120.000 3.000
ALB C34 C35 C33 120.000 3.000
ALB H35 C35 C33 120.000 3.000
ALB C35 C33 H33 120.000 3.000
ALB C35 C33 N9 120.000 3.000
ALB H33 C33 N9 120.000 3.000
ALB C33 N9 C32 120.000 3.000
ALB C33 N9 C30 120.000 3.000
ALB C32 N9 C30 120.000 3.000
ALB N9 C32 O15 120.000 3.000
ALB N9 C32 N8 120.000 3.000
ALB O15 C32 N8 120.000 3.000
ALB N9 C30 H30 109.470 3.000
ALB N9 C30 C29 109.470 3.000
ALB N9 C30 S 109.500 3.000
ALB H30 C30 C29 108.340 3.000
ALB H30 C30 S 109.500 3.000
ALB C29 C30 S 109.500 3.000
ALB C30 C29 H29 108.340 3.000
ALB C30 C29 O17 109.470 3.000
ALB C30 C29 C28 111.000 3.000
ALB H29 C29 O17 109.470 3.000
ALB H29 C29 C28 108.340 3.000
ALB O17 C29 C28 109.470 3.000
ALB C29 O17 H17 109.470 3.000
ALB C30 S C31 97.351 3.000
ALB S C31 H31 109.500 3.000
ALB S C31 C28 109.500 3.000
ALB S C31 C27 109.500 3.000
ALB H31 C31 C28 108.340 3.000
ALB H31 C31 C27 108.340 3.000
ALB C28 C31 C27 111.000 3.000
ALB C31 C28 H28 108.340 3.000
ALB C31 C28 O18 109.470 3.000
ALB C31 C28 C29 111.000 3.000
ALB H28 C28 O18 109.470 3.000
ALB H28 C28 C29 108.340 3.000
ALB O18 C28 C29 109.470 3.000
ALB C28 O18 H18 109.470 3.000
ALB C31 C27 H27 108.340 3.000
ALB C31 C27 O14 109.470 3.000
ALB C31 C27 C25 111.000 3.000
ALB H27 C27 O14 109.470 3.000
ALB H27 C27 C25 108.340 3.000
ALB O14 C27 C25 109.470 3.000
ALB C27 O14 H14 109.470 3.000
ALB C27 C25 H25 108.340 3.000
ALB C27 C25 C26 109.470 3.000
ALB C27 C25 N7 110.000 3.000
ALB H25 C25 C26 108.810 3.000
ALB H25 C25 N7 108.550 3.000
ALB C26 C25 N7 111.600 3.000
ALB C25 C26 O13 118.500 3.000
ALB C25 C26 O12 118.500 3.000
ALB O13 C26 O12 123.000 3.000
ALB C25 N7 H7N1 118.500 3.000
ALB C25 N7 C24 121.500 3.000
ALB H7N1 N7 C24 120.000 3.000
ALB N7 C24 O11 123.000 3.000
ALB N7 C24 C22 116.500 3.000
ALB O11 C24 C22 120.500 3.000
ALB C24 C22 H22 108.810 3.000
ALB C24 C22 C23 109.470 3.000
ALB C24 C22 N6 111.600 3.000
ALB H22 C22 C23 108.340 3.000
ALB H22 C22 N6 108.550 3.000
ALB C23 C22 N6 110.000 3.000
ALB C22 C23 H232 109.470 3.000
ALB C22 C23 H231 109.470 3.000
ALB C22 C23 O10 109.470 3.000
ALB H232 C23 H231 107.900 3.000
ALB H232 C23 O10 109.470 3.000
ALB H231 C23 O10 109.470 3.000
ALB C23 O10 H10 109.470 3.000
ALB C22 N6 H6N 118.500 3.000
ALB C22 N6 C21 121.500 3.000
ALB H6N N6 C21 120.000 3.000
ALB N6 C21 O9 123.000 3.000
ALB N6 C21 C6 116.500 3.000
ALB O9 C21 C6 120.500 3.000
ALB C21 C6 H6 108.810 3.000
ALB C21 C6 N1 111.600 3.000
ALB C21 C6 C9 109.470 3.000
ALB H6 C6 N1 108.550 3.000
ALB H6 C6 C9 108.340 3.000
ALB N1 C6 C9 110.000 3.000
ALB C6 N1 H1 118.500 3.000
ALB C6 N1 C2 121.500 3.000
ALB H1 N1 C2 120.000 3.000
ALB N1 C2 O2 123.000 3.000
ALB N1 C2 C7 116.500 3.000
ALB O2 C2 C7 120.500 3.000
ALB C6 C9 H92 109.470 3.000
ALB C6 C9 H91 109.470 3.000
ALB C6 C9 C12 111.000 3.000
ALB H92 C9 H91 107.900 3.000
ALB H92 C9 C12 109.470 3.000
ALB H91 C9 C12 109.470 3.000
ALB C9 C12 H122 109.470 3.000
ALB C9 C12 H121 109.470 3.000
ALB C9 C12 C15 111.000 3.000
ALB H122 C12 H121 107.900 3.000
ALB H122 C12 C15 109.470 3.000
ALB H121 C12 C15 109.470 3.000
ALB C12 C15 H152 109.470 3.000
ALB C12 C15 H151 109.470 3.000
ALB C12 C15 N3 105.000 3.000
ALB H152 C15 H151 107.900 3.000
ALB H152 C15 N3 109.470 3.000
ALB H151 C15 N3 109.470 3.000
ALB C15 N3 O6 120.000 3.000
ALB C15 N3 C1 127.000 3.000
ALB O6 N3 C1 120.000 3.000
ALB N3 O6 FE 120.000 3.000
ALB O6 FE O1 90.000 3.000
ALB O6 FE O3 90.000 3.000
ALB O6 FE O5 90.000 3.000
ALB O6 FE O8 180.000 3.000
ALB O6 FE O7 90.000 3.000
ALB O1 FE O3 180.000 3.000
ALB O1 FE O5 90.000 3.000
ALB O3 FE O5 90.000 3.000
ALB O1 FE O8 90.000 3.000
ALB O3 FE O8 90.000 3.000
ALB O5 FE O8 90.000 3.000
ALB O1 FE O7 90.000 3.000
ALB O3 FE O7 90.000 3.000
ALB O5 FE O7 180.000 3.000
ALB O8 FE O7 90.000 3.000
ALB FE O1 C1 120.000 3.000
ALB O1 C1 C19 120.000 3.000
ALB O1 C1 N3 120.000 3.000
ALB C19 C1 N3 116.500 3.000
ALB C1 C19 H191 109.470 3.000
ALB C1 C19 H192 109.470 3.000
ALB C1 C19 H193 109.470 3.000
ALB H191 C19 H192 109.470 3.000
ALB H191 C19 H193 109.470 3.000
ALB H192 C19 H193 109.470 3.000
ALB FE O3 C3 120.000 3.000
ALB O3 C3 C18 120.000 3.000
ALB O3 C3 N4 120.000 3.000
ALB C18 C3 N4 116.500 3.000
ALB C3 C18 H181 109.470 3.000
ALB C3 C18 H182 109.470 3.000
ALB C3 C18 H183 109.470 3.000
ALB H181 C18 H182 109.470 3.000
ALB H181 C18 H183 109.470 3.000
ALB H182 C18 H183 109.470 3.000
ALB FE O5 C5 120.000 3.000
ALB O5 C5 C20 120.000 3.000
ALB O5 C5 N5 120.000 3.000
ALB C20 C5 N5 116.500 3.000
ALB C5 C20 H201 109.470 3.000
ALB C5 C20 H202 109.470 3.000
ALB C5 C20 H203 109.470 3.000
ALB H201 C20 H202 109.470 3.000
ALB H201 C20 H203 109.470 3.000
ALB H202 C20 H203 109.470 3.000
ALB FE O8 N5 120.000 3.000
ALB O8 N5 C17 120.000 3.000
ALB O8 N5 C5 120.000 3.000
ALB C17 N5 C5 127.000 3.000
ALB N5 C17 H172 109.470 3.000
ALB N5 C17 H171 109.470 3.000
ALB N5 C17 C14 105.000 3.000
ALB H172 C17 H171 107.900 3.000
ALB H172 C17 C14 109.470 3.000
ALB H171 C17 C14 109.470 3.000
ALB C17 C14 H142 109.470 3.000
ALB C17 C14 H141 109.470 3.000
ALB C17 C14 C11 111.000 3.000
ALB H142 C14 H141 107.900 3.000
ALB H142 C14 C11 109.470 3.000
ALB H141 C14 C11 109.470 3.000
ALB C14 C11 H112 109.470 3.000
ALB C14 C11 H111 109.470 3.000
ALB C14 C11 C8 111.000 3.000
ALB H112 C11 H111 107.900 3.000
ALB H112 C11 C8 109.470 3.000
ALB H111 C11 C8 109.470 3.000
ALB C11 C8 H8 108.340 3.000
ALB C11 C8 N12 109.470 3.000
ALB C11 C8 C4 109.470 3.000
ALB H8 C8 N12 109.470 3.000
ALB H8 C8 C4 108.810 3.000
ALB N12 C8 C4 109.470 3.000
ALB C8 N12 H1N5 120.000 3.000
ALB C8 N12 H1N4 120.000 3.000
ALB H1N5 N12 H1N4 120.000 3.000
ALB FE O7 N4 120.000 3.000
ALB O7 N4 C16 120.000 3.000
ALB O7 N4 C3 120.000 3.000
ALB C16 N4 C3 127.000 3.000
ALB N4 C16 H162 109.470 3.000
ALB N4 C16 H161 109.470 3.000
ALB N4 C16 C13 105.000 3.000
ALB H162 C16 H161 107.900 3.000
ALB H162 C16 C13 109.470 3.000
ALB H161 C16 C13 109.470 3.000
ALB C16 C13 H132 109.470 3.000
ALB C16 C13 H131 109.470 3.000
ALB C16 C13 C10 111.000 3.000
ALB H132 C13 H131 107.900 3.000
ALB H132 C13 C10 109.470 3.000
ALB H131 C13 C10 109.470 3.000
ALB C13 C10 H102 109.470 3.000
ALB C13 C10 H101 109.470 3.000
ALB C13 C10 C7 111.000 3.000
ALB H102 C10 H101 107.900 3.000
ALB H102 C10 C7 109.470 3.000
ALB H101 C10 C7 109.470 3.000
ALB C10 C7 H7 108.340 3.000
ALB C10 C7 N2 110.000 3.000
ALB C10 C7 C2 109.470 3.000
ALB H7 C7 N2 108.550 3.000
ALB H7 C7 C2 108.810 3.000
ALB N2 C7 C2 111.600 3.000
ALB C7 N2 H2 118.500 3.000
ALB C7 N2 C4 121.500 3.000
ALB H2 N2 C4 120.000 3.000
ALB N2 C4 O4 123.000 3.000
ALB N2 C4 C8 116.500 3.000
ALB O4 C4 C8 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
ALB CONST_1 O16 C37 N10 H1N3 0.000 0.000 0
ALB CONST_2 O16 C37 N11 C34 180.000 0.000 0
ALB CONST_3 C37 N11 C34 C35 5.505 0.000 0
ALB CONST_4 N11 C34 N8 C36 0.000 0.000 0
ALB var_1 C34 N8 C36 H363 149.755 20.000 1
ALB CONST_5 N11 C34 C35 C33 180.000 0.000 0
ALB CONST_6 C34 C35 C33 N9 0.000 0.000 0
ALB CONST_7 C35 C33 N9 C30 180.000 0.000 0
ALB CONST_8 C33 N9 C32 O15 180.000 0.000 0
ALB CONST_9 N9 C32 N8 C34 0.000 0.000 0
ALB var_2 C33 N9 C30 S 60.215 20.000 1
ALB var_3 N9 C30 C29 O17 30.000 20.000 3
ALB var_4 C30 C29 O17 H17 -174.353 20.000 1
ALB var_5 N9 C30 S C31 -150.000 20.000 1
ALB var_6 C30 S C31 C27 150.000 20.000 1
ALB var_7 S C31 C28 O18 -150.000 20.000 3
ALB var_8 C31 C28 C29 C30 0.000 20.000 3
ALB var_9 C31 C28 O18 H18 -179.988 20.000 1
ALB var_10 S C31 C27 C25 66.433 20.000 3
ALB var_11 C31 C27 O14 H14 -60.018 20.000 1
ALB var_12 C31 C27 C25 N7 60.028 20.000 3
ALB var_13 C27 C25 C26 O12 60.004 20.000 3
ALB var_14 C27 C25 N7 C24 -155.003 20.000 3
ALB CONST_10 C25 N7 C24 C22 180.000 0.000 0
ALB var_15 N7 C24 C22 N6 179.980 20.000 3
ALB var_16 C24 C22 C23 O10 -55.021 20.000 3
ALB var_17 C22 C23 O10 H10 179.987 20.000 1
ALB var_18 C24 C22 N6 C21 -155.059 20.000 3
ALB CONST_11 C22 N6 C21 C6 180.000 0.000 0
ALB var_19 N6 C21 C6 C9 -75.651 20.000 3
ALB var_20 C21 C6 N1 C2 43.780 20.000 3
ALB CONST_12 C6 N1 C2 O2 0.000 0.000 0
ALB var_21 N1 C2 C7 C10 -155.759 20.000 3
ALB var_22 C21 C6 C9 C12 -42.754 20.000 3
ALB var_23 C6 C9 C12 C15 -159.618 20.000 3
ALB var_24 C9 C12 C15 N3 93.554 20.000 3
ALB var_25 C12 C15 N3 O6 98.090 20.000 1
ALB var_26 C15 N3 O6 FE -150.000 20.000 1
ALB var_27 N3 O6 FE O1 0.000 20.000 1
ALB var_28 C1 O1 FE O6 0.000 20.000 1
ALB var_29 FE O1 C1 C19 180.000 20.000 1
ALB CONST_13 O1 C1 N3 C15 150.000 0.000 0
ALB var_30 O1 C1 C19 H193 -29.949 20.000 1
ALB var_31 C3 O3 FE O7 0.000 20.000 1
ALB var_32 FE O3 C3 C18 180.000 20.000 1
ALB CONST_14 O3 C3 N4 O7 30.000 0.000 0
ALB var_33 O3 C3 C18 H183 60.457 20.000 1
ALB var_34 C5 O5 FE O8 0.000 20.000 1
ALB var_35 FE O5 C5 C20 180.000 20.000 1
ALB CONST_15 O5 C5 N5 O8 0.000 0.000 0
ALB var_36 O5 C5 C20 H203 60.698 20.000 1
ALB var_37 N5 O8 FE O5 0.000 20.000 1
ALB var_38 FE O8 N5 C17 150.000 20.000 1
ALB var_39 O8 N5 C17 C14 -64.340 20.000 1
ALB var_40 N5 C17 C14 C11 76.836 20.000 3
ALB var_41 C17 C14 C11 C8 -161.568 20.000 3
ALB var_42 C14 C11 C8 N12 62.112 20.000 3
ALB var_43 C11 C8 N12 H1N4 -179.973 20.000 1
ALB var_44 N4 O7 FE O3 0.000 20.000 1
ALB var_45 FE O7 N4 C16 150.000 20.000 1
ALB var_46 O7 N4 C16 C13 -1.658 20.000 1
ALB var_47 N4 C16 C13 C10 -49.467 20.000 3
ALB var_48 C16 C13 C10 C7 149.086 20.000 3
ALB var_49 C13 C10 C7 N2 161.313 20.000 3
ALB var_50 C10 C7 N2 C4 8.913 20.000 3
ALB CONST_16 C7 N2 C4 O4 180.000 0.000 0
ALB var_51 N2 C4 C8 C11 -105.163 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
ALB chir_01 C6 C9 C21 N1 negativ
. . . . .
ALB chir_02 C7 C2 C10 N2 negativ
. . . . .
ALB chir_03 C8 C4 C11 N12 negativ
. . . . .
ALB chir_04 C22 C23 C24 N6 negativ
. . . . .
ALB chir_05 C25 C26 C27 N7 negativ
. . . . .
ALB chir_06 C27 C25 C31 O14 positiv
. . . . .
ALB chir_07 C28 C29 C31 O18 negativ
. . . . .
ALB chir_08 C29 C28 C30 O17 negativ
. . . . .
ALB chir_09 C30 C29 S N9 negativ
. . . . .
ALB chir_10 C31 C27 C28 S positiv
. . . . .
ALB chir_11 FE O6 O8 O3 cross4
O7 O1 O5 . .
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
ALB plan-1 C1 0.020
ALB plan-1 C19 0.020
ALB plan-1 N3 0.020
ALB plan-1 O1 0.020
ALB plan-2 C2 0.020
ALB plan-2 C7 0.020
ALB plan-2 N1 0.020
ALB plan-2 O2 0.020
ALB plan-2 H1 0.020
ALB plan-3 C3 0.020
ALB plan-3 C18 0.020
ALB plan-3 N4 0.020
ALB plan-3 O3 0.020
ALB plan-4 C4 0.020
ALB plan-4 C8 0.020
ALB plan-4 N2 0.020
ALB plan-4 O4 0.020
ALB plan-4 H2 0.020
ALB plan-5 C5 0.020
ALB plan-5 C20 0.020
ALB plan-5 N5 0.020
ALB plan-5 O5 0.020
ALB plan-6 C21 0.020
ALB plan-6 C6 0.020
ALB plan-6 N6 0.020
ALB plan-6 O9 0.020
ALB plan-6 H6N 0.020
ALB plan-7 C24 0.020
ALB plan-7 C22 0.020
ALB plan-7 N7 0.020
ALB plan-7 O11 0.020
ALB plan-7 H7N1 0.020
ALB plan-8 C26 0.020
ALB plan-8 C25 0.020
ALB plan-8 O12 0.020
ALB plan-8 O13 0.020
ALB plan-9 C32 0.020
ALB plan-9 N8 0.020
ALB plan-9 N9 0.020
ALB plan-9 O15 0.020
ALB plan-9 C33 0.020
ALB plan-9 C34 0.020
ALB plan-9 C35 0.020
ALB plan-9 H33 0.020
ALB plan-9 N11 0.020
ALB plan-9 H35 0.020
ALB plan-9 C36 0.020
ALB plan-9 C30 0.020
ALB plan-9 C37 0.020
ALB plan-10 C37 0.020
ALB plan-10 N10 0.020
ALB plan-10 N11 0.020
ALB plan-10 O16 0.020
ALB plan-10 H1N2 0.020
ALB plan-10 H1N3 0.020
ALB plan-11 N1 0.020
ALB plan-11 C2 0.020
ALB plan-11 C6 0.020
ALB plan-11 H1 0.020
ALB plan-12 N2 0.020
ALB plan-12 C4 0.020
ALB plan-12 C7 0.020
ALB plan-12 H2 0.020
ALB plan-13 N3 0.020
ALB plan-13 C1 0.020
ALB plan-13 C15 0.020
ALB plan-13 O6 0.020
ALB plan-14 N4 0.020
ALB plan-14 C3 0.020
ALB plan-14 C16 0.020
ALB plan-14 O7 0.020
ALB plan-15 N5 0.020
ALB plan-15 C5 0.020
ALB plan-15 C17 0.020
ALB plan-15 O8 0.020
ALB plan-16 N6 0.020
ALB plan-16 C21 0.020
ALB plan-16 C22 0.020
ALB plan-16 H6N 0.020
ALB plan-17 N7 0.020
ALB plan-17 C24 0.020
ALB plan-17 C25 0.020
ALB plan-17 H7N1 0.020
ALB plan-18 N10 0.020
ALB plan-18 C37 0.020
ALB plan-18 H1N3 0.020
ALB plan-18 H1N2 0.020
ALB plan-19 N12 0.020
ALB plan-19 C8 0.020
ALB plan-19 H1N4 0.020
ALB plan-19 H1N5 0.020
# ------------------------------------------------------
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