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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
AKY AKY '. ' non-polymer 111 58 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AKY
#
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
AKY O16 O O -0.500 0.000 0.000 0.000
AKY C43 C C 0.000 -0.936 0.358 0.748
AKY O17 O O2 -0.500 -1.035 1.456 1.341
AKY C44 C CH3 0.000 0.034 2.470 1.177
AKY H443 H H 0.000 0.990 2.010 1.250
AKY H442 H H 0.000 -0.048 2.939 0.225
AKY H441 H H 0.000 -0.047 3.214 1.932
AKY C10 C CH1 0.000 -2.134 -0.496 1.067
AKY H10 H H 0.000 -2.147 -0.622 2.159
AKY C9 C CT 0.000 -3.435 0.259 0.692
AKY O9 O OH1 0.000 -3.659 1.294 1.660
AKY HO9 H H 0.000 -3.309 2.131 1.324
AKY C13 C CH2 0.000 -3.410 0.918 -0.695
AKY H131 H H 0.000 -3.338 0.139 -1.456
AKY H132 H H 0.000 -2.538 1.572 -0.760
AKY C14 C CH3 0.000 -4.662 1.726 -0.919
AKY H143 H H 0.000 -4.733 2.476 -0.176
AKY H142 H H 0.000 -4.622 2.176 -1.875
AKY H141 H H 0.000 -5.505 1.089 -0.861
AKY C8 C CH2 0.000 -4.619 -0.704 0.822
AKY H82 H H 0.000 -5.531 -0.148 0.595
AKY H81 H H 0.000 -4.656 -1.053 1.857
AKY C19 C CR6 0.000 -2.021 -1.891 0.470
AKY C11 C CR16 0.000 -0.787 -2.569 0.518
AKY H11 H H 0.000 0.068 -2.087 0.977
AKY C18 C CR66 0.000 -0.645 -3.856 -0.017
AKY C12 C CR6 0.000 0.669 -4.529 0.036
AKY O3 O O 0.000 1.632 -3.974 0.551
AKY C15 C CR66 0.000 0.805 -5.882 -0.543
AKY C16 C CR66 0.000 -0.293 -6.513 -1.130
AKY C4 C CR6 0.000 -0.152 -7.793 -1.677
AKY O4 O OH1 0.000 -1.180 -8.469 -2.265
AKY HO4 H H 0.000 -1.826 -8.724 -1.592
AKY C3 C CR16 0.000 1.085 -8.437 -1.634
AKY H3 H H 0.000 1.194 -9.428 -2.057
AKY C2 C CR16 0.000 2.181 -7.807 -1.048
AKY H2 H H 0.000 3.140 -8.309 -1.017
AKY C1 C CR16 0.000 2.044 -6.530 -0.502
AKY H1 H H 0.000 2.897 -6.042 -0.047
AKY C5 C CR6 0.000 -1.607 -5.838 -1.179
AKY O5 O O 0.000 -2.570 -6.392 -1.693
AKY C17 C CR66 0.000 -1.739 -4.486 -0.598
AKY C6 C CR6 0.000 -2.979 -3.839 -0.625
AKY O6 O OH1 0.000 -4.076 -4.435 -1.188
AKY HO6 H H 0.000 -4.723 -4.640 -0.498
AKY C20 C CR6 0.000 -3.140 -2.555 -0.070
AKY C7 C CH1 0.000 -4.504 -1.903 -0.117
AKY H7 H H 0.000 -4.688 -1.558 -1.144
AKY O7 O O2 0.000 -5.539 -2.821 0.241
AKY C45 C CH1 0.000 -6.749 -2.531 -0.447
AKY H45 H H 0.000 -6.475 -2.103 -1.422
AKY C46 C CH2 0.000 -7.512 -3.827 -0.719
AKY H461 H H 0.000 -6.818 -4.563 -1.130
AKY H462 H H 0.000 -8.300 -3.626 -1.448
AKY C47 C CH1 0.000 -8.133 -4.373 0.569
AKY H47 H H 0.000 -7.323 -4.650 1.258
AKY N11 N NT 0.000 -8.927 -5.566 0.278
AKY C51 C CH3 0.000 -8.097 -6.581 -0.366
AKY H513 H H 0.000 -7.397 -6.109 -1.004
AKY H512 H H 0.000 -7.584 -7.137 0.374
AKY H511 H H 0.000 -8.713 -7.229 -0.933
AKY C52 C CH3 0.000 -9.524 -6.090 1.504
AKY H523 H H 0.000 -9.297 -7.120 1.593
AKY H522 H H 0.000 -9.131 -5.568 2.337
AKY H521 H H 0.000 -10.573 -5.960 1.468
AKY C48 C CH1 0.000 -8.994 -3.291 1.235
AKY H48 H H 0.000 -9.351 -3.655 2.208
AKY C49 C CH1 0.000 -8.207 -1.989 1.433
AKY H49 H H 0.000 -8.945 -1.213 1.680
AKY C50 C CH3 0.000 -7.228 -2.047 2.603
AKY H503 H H 0.000 -6.698 -1.132 2.666
AKY H502 H H 0.000 -7.762 -2.208 3.503
AKY H501 H H 0.000 -6.544 -2.841 2.452
AKY O19 O O2 0.000 -7.560 -1.566 0.225
AKY O18 O O2 0.000 -10.115 -2.977 0.402
AKY C31 C CH1 0.000 -11.235 -2.552 1.172
AKY H31 H H 0.000 -11.194 -3.071 2.140
AKY O11 O O2 0.000 -11.218 -1.146 1.429
AKY C34 C CH1 0.000 -11.345 -0.336 0.253
AKY H34 H H 0.000 -10.513 -0.564 -0.428
AKY C36 C CH3 0.000 -11.239 1.121 0.691
AKY H363 H H 0.000 -10.226 1.428 0.653
AKY H362 H H 0.000 -11.817 1.728 0.044
AKY H361 H H 0.000 -11.600 1.218 1.682
AKY C32 C CH2 0.000 -12.526 -2.971 0.471
AKY H321 H H 0.000 -13.360 -2.840 1.164
AKY H322 H H 0.000 -12.448 -4.023 0.192
AKY C33 C CH1 0.000 -12.766 -2.127 -0.781
AKY H33 H H 0.000 -11.996 -2.377 -1.524
AKY O12 O OH1 0.000 -14.043 -2.419 -1.335
AKY H12 H H 0.000 -14.236 -1.789 -2.042
AKY C35 C CH1 0.000 -12.668 -0.634 -0.463
AKY H35 H H 0.000 -12.702 -0.066 -1.404
AKY O13 O O2 0.000 -13.770 -0.240 0.358
AKY C37 C CH1 0.000 -14.568 0.747 -0.288
AKY H37 H H 0.000 -13.952 1.636 -0.482
AKY C38 C CH2 0.000 -15.719 1.128 0.647
AKY H381 H H 0.000 -15.380 1.974 1.248
AKY H382 H H 0.000 -15.904 0.271 1.298
AKY C40 C CH2 0.000 -17.003 1.502 -0.082
AKY H402 H H 0.000 -17.532 2.253 0.509
AKY H401 H H 0.000 -17.624 0.609 -0.172
AKY O14 O O2 0.000 -15.084 0.259 -1.523
AKY C39 C CH1 0.000 -15.685 1.300 -2.287
AKY H39 H H 0.000 -14.905 2.000 -2.619
AKY C41 C CH3 0.000 -16.345 0.675 -3.503
AKY H413 H H 0.000 -15.653 0.040 -3.991
AKY H412 H H 0.000 -17.187 0.111 -3.195
AKY H411 H H 0.000 -16.655 1.439 -4.167
AKY C42 C C 0.000 -16.712 2.055 -1.456
AKY O15 O O 0.000 -17.320 3.026 -1.902
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
AKY O16 n/a C43 START
AKY C43 O16 C10 .
AKY O17 C43 C44 .
AKY C44 O17 H441 .
AKY H443 C44 . .
AKY H442 C44 . .
AKY H441 C44 . .
AKY C10 C43 C19 .
AKY H10 C10 . .
AKY C9 C10 C8 .
AKY O9 C9 HO9 .
AKY HO9 O9 . .
AKY C13 C9 C14 .
AKY H131 C13 . .
AKY H132 C13 . .
AKY C14 C13 H141 .
AKY H143 C14 . .
AKY H142 C14 . .
AKY H141 C14 . .
AKY C8 C9 H81 .
AKY H82 C8 . .
AKY H81 C8 . .
AKY C19 C10 C11 .
AKY C11 C19 C18 .
AKY H11 C11 . .
AKY C18 C11 C12 .
AKY C12 C18 C15 .
AKY O3 C12 . .
AKY C15 C12 C16 .
AKY C16 C15 C5 .
AKY C4 C16 C3 .
AKY O4 C4 HO4 .
AKY HO4 O4 . .
AKY C3 C4 C2 .
AKY H3 C3 . .
AKY C2 C3 C1 .
AKY H2 C2 . .
AKY C1 C2 H1 .
AKY H1 C1 . .
AKY C5 C16 C17 .
AKY O5 C5 . .
AKY C17 C5 C6 .
AKY C6 C17 C20 .
AKY O6 C6 HO6 .
AKY HO6 O6 . .
AKY C20 C6 C7 .
AKY C7 C20 O7 .
AKY H7 C7 . .
AKY O7 C7 C45 .
AKY C45 O7 C46 .
AKY H45 C45 . .
AKY C46 C45 C47 .
AKY H461 C46 . .
AKY H462 C46 . .
AKY C47 C46 C48 .
AKY H47 C47 . .
AKY N11 C47 C52 .
AKY C51 N11 H511 .
AKY H513 C51 . .
AKY H512 C51 . .
AKY H511 C51 . .
AKY C52 N11 H521 .
AKY H523 C52 . .
AKY H522 C52 . .
AKY H521 C52 . .
AKY C48 C47 O18 .
AKY H48 C48 . .
AKY C49 C48 O19 .
AKY H49 C49 . .
AKY C50 C49 H501 .
AKY H503 C50 . .
AKY H502 C50 . .
AKY H501 C50 . .
AKY O19 C49 . .
AKY O18 C48 C31 .
AKY C31 O18 C32 .
AKY H31 C31 . .
AKY O11 C31 C34 .
AKY C34 O11 C36 .
AKY H34 C34 . .
AKY C36 C34 H361 .
AKY H363 C36 . .
AKY H362 C36 . .
AKY H361 C36 . .
AKY C32 C31 C33 .
AKY H321 C32 . .
AKY H322 C32 . .
AKY C33 C32 C35 .
AKY H33 C33 . .
AKY O12 C33 H12 .
AKY H12 O12 . .
AKY C35 C33 O13 .
AKY H35 C35 . .
AKY O13 C35 C37 .
AKY C37 O13 O14 .
AKY H37 C37 . .
AKY C38 C37 C40 .
AKY H381 C38 . .
AKY H382 C38 . .
AKY C40 C38 H401 .
AKY H402 C40 . .
AKY H401 C40 . .
AKY O14 C37 C39 .
AKY C39 O14 C42 .
AKY H39 C39 . .
AKY C41 C39 H411 .
AKY H413 C41 . .
AKY H412 C41 . .
AKY H411 C41 . .
AKY C42 C39 O15 .
AKY O15 C42 . END
AKY C42 C40 . ADD
AKY C35 C34 . ADD
AKY C7 C8 . ADD
AKY C20 C19 . ADD
AKY C18 C17 . ADD
AKY C15 C1 . ADD
AKY C45 O19 . 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
AKY O15 C42 double 1.220 0.020
AKY C42 C40 single 1.510 0.020
AKY C42 C39 single 1.500 0.020
AKY C40 C38 single 1.524 0.020
AKY H401 C40 single 1.092 0.020
AKY H402 C40 single 1.092 0.020
AKY C38 C37 single 1.524 0.020
AKY H381 C38 single 1.092 0.020
AKY H382 C38 single 1.092 0.020
AKY C41 C39 single 1.524 0.020
AKY C39 O14 single 1.426 0.020
AKY H39 C39 single 1.099 0.020
AKY H411 C41 single 1.059 0.020
AKY H412 C41 single 1.059 0.020
AKY H413 C41 single 1.059 0.020
AKY O14 C37 single 1.426 0.020
AKY C37 O13 single 1.426 0.020
AKY H37 C37 single 1.099 0.020
AKY O13 C35 single 1.426 0.020
AKY C35 C33 single 1.524 0.020
AKY C35 C34 single 1.524 0.020
AKY H35 C35 single 1.099 0.020
AKY C36 C34 single 1.524 0.020
AKY C34 O11 single 1.426 0.020
AKY H34 C34 single 1.099 0.020
AKY H361 C36 single 1.059 0.020
AKY H362 C36 single 1.059 0.020
AKY H363 C36 single 1.059 0.020
AKY O11 C31 single 1.426 0.020
AKY C33 C32 single 1.524 0.020
AKY O12 C33 single 1.432 0.020
AKY H33 C33 single 1.099 0.020
AKY H12 O12 single 0.967 0.020
AKY C32 C31 single 1.524 0.020
AKY H321 C32 single 1.092 0.020
AKY H322 C32 single 1.092 0.020
AKY C31 O18 single 1.426 0.020
AKY H31 C31 single 1.099 0.020
AKY O7 C7 single 1.426 0.020
AKY C45 O7 single 1.426 0.020
AKY C7 C8 single 1.524 0.020
AKY C7 C20 single 1.480 0.020
AKY H7 C7 single 1.099 0.020
AKY C8 C9 single 1.524 0.020
AKY H81 C8 single 1.092 0.020
AKY H82 C8 single 1.092 0.020
AKY C13 C9 single 1.524 0.020
AKY O9 C9 single 1.432 0.020
AKY C9 C10 single 1.524 0.020
AKY HO9 O9 single 0.967 0.020
AKY C14 C13 single 1.513 0.020
AKY H131 C13 single 1.092 0.020
AKY H132 C13 single 1.092 0.020
AKY H141 C14 single 1.059 0.020
AKY H142 C14 single 1.059 0.020
AKY H143 C14 single 1.059 0.020
AKY C20 C6 double 1.487 0.020
AKY C20 C19 single 1.487 0.020
AKY C11 C19 double 1.390 0.020
AKY C19 C10 single 1.480 0.020
AKY C10 C43 single 1.500 0.020
AKY H10 C10 single 1.099 0.020
AKY C18 C11 single 1.390 0.020
AKY H11 C11 single 1.083 0.020
AKY C12 C18 single 1.490 0.020
AKY C18 C17 double 1.490 0.020
AKY C6 C17 single 1.490 0.020
AKY C17 C5 single 1.490 0.020
AKY O6 C6 single 1.362 0.020
AKY HO6 O6 single 0.967 0.020
AKY C15 C12 single 1.490 0.020
AKY O3 C12 double 1.250 0.020
AKY C15 C1 double 1.390 0.020
AKY C16 C15 single 1.490 0.020
AKY C1 C2 single 1.390 0.020
AKY H1 C1 single 1.083 0.020
AKY C2 C3 double 1.390 0.020
AKY H2 C2 single 1.083 0.020
AKY C3 C4 single 1.390 0.020
AKY H3 C3 single 1.083 0.020
AKY C5 C16 single 1.490 0.020
AKY C4 C16 double 1.490 0.020
AKY O5 C5 double 1.250 0.020
AKY O4 C4 single 1.362 0.020
AKY HO4 O4 single 0.967 0.020
AKY O18 C48 single 1.426 0.020
AKY C46 C45 single 1.524 0.020
AKY C45 O19 single 1.426 0.020
AKY H45 C45 single 1.099 0.020
AKY C43 O16 deloc 1.220 0.020
AKY O17 C43 deloc 1.454 0.020
AKY C44 O17 single 1.426 0.020
AKY H441 C44 single 1.059 0.020
AKY H442 C44 single 1.059 0.020
AKY H443 C44 single 1.059 0.020
AKY O19 C49 single 1.426 0.020
AKY C47 C46 single 1.524 0.020
AKY C48 C47 single 1.524 0.020
AKY N11 C47 single 1.469 0.020
AKY H47 C47 single 1.099 0.020
AKY C52 N11 single 1.469 0.020
AKY C51 N11 single 1.469 0.020
AKY H521 C52 single 1.059 0.020
AKY H522 C52 single 1.059 0.020
AKY H523 C52 single 1.059 0.020
AKY H511 C51 single 1.059 0.020
AKY H512 C51 single 1.059 0.020
AKY H513 C51 single 1.059 0.020
AKY H461 C46 single 1.092 0.020
AKY H462 C46 single 1.092 0.020
AKY C49 C48 single 1.524 0.020
AKY H48 C48 single 1.099 0.020
AKY C50 C49 single 1.524 0.020
AKY H49 C49 single 1.099 0.020
AKY H501 C50 single 1.059 0.020
AKY H502 C50 single 1.059 0.020
AKY H503 C50 single 1.059 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
AKY O16 C43 O17 119.000 3.000
AKY O16 C43 C10 120.500 3.000
AKY O17 C43 C10 120.000 3.000
AKY C43 O17 C44 120.000 3.000
AKY O17 C44 H443 109.470 3.000
AKY O17 C44 H442 109.470 3.000
AKY O17 C44 H441 109.470 3.000
AKY H443 C44 H442 109.470 3.000
AKY H443 C44 H441 109.470 3.000
AKY H442 C44 H441 109.470 3.000
AKY C43 C10 H10 108.810 3.000
AKY C43 C10 C9 109.470 3.000
AKY C43 C10 C19 109.500 3.000
AKY H10 C10 C9 108.340 3.000
AKY H10 C10 C19 109.470 3.000
AKY C9 C10 C19 109.470 3.000
AKY C10 C9 C13 111.000 3.000
AKY C10 C9 O9 109.470 3.000
AKY C10 C9 C8 111.000 3.000
AKY C13 C9 O9 109.470 3.000
AKY C13 C9 C8 111.000 3.000
AKY O9 C9 C8 109.470 3.000
AKY C9 C13 H131 109.470 3.000
AKY C9 C13 H132 109.470 3.000
AKY C9 C13 C14 111.000 3.000
AKY H131 C13 H132 107.900 3.000
AKY H131 C13 C14 109.470 3.000
AKY H132 C13 C14 109.470 3.000
AKY C13 C14 H143 109.470 3.000
AKY C13 C14 H142 109.470 3.000
AKY C13 C14 H141 109.470 3.000
AKY H143 C14 H142 109.470 3.000
AKY H143 C14 H141 109.470 3.000
AKY H142 C14 H141 109.470 3.000
AKY C9 O9 HO9 109.470 3.000
AKY C9 C8 H82 109.470 3.000
AKY C9 C8 H81 109.470 3.000
AKY C9 C8 C7 111.000 3.000
AKY H82 C8 H81 107.900 3.000
AKY H82 C8 C7 109.470 3.000
AKY H81 C8 C7 109.470 3.000
AKY C10 C19 C11 120.000 3.000
AKY C10 C19 C20 120.000 3.000
AKY C11 C19 C20 120.000 3.000
AKY C19 C11 H11 120.000 3.000
AKY C19 C11 C18 120.000 3.000
AKY H11 C11 C18 120.000 3.000
AKY C11 C18 C12 120.000 3.000
AKY C11 C18 C17 120.000 3.000
AKY C12 C18 C17 120.000 3.000
AKY C18 C12 O3 120.000 3.000
AKY C18 C12 C15 120.000 3.000
AKY O3 C12 C15 120.000 3.000
AKY C12 C15 C16 120.000 3.000
AKY C12 C15 C1 120.000 3.000
AKY C16 C15 C1 120.000 3.000
AKY C15 C16 C4 120.000 3.000
AKY C15 C16 C5 120.000 3.000
AKY C4 C16 C5 120.000 3.000
AKY C16 C4 O4 120.000 3.000
AKY C16 C4 C3 120.000 3.000
AKY O4 C4 C3 120.000 3.000
AKY C4 O4 HO4 109.470 3.000
AKY C4 C3 H3 120.000 3.000
AKY C4 C3 C2 120.000 3.000
AKY H3 C3 C2 120.000 3.000
AKY C3 C2 H2 120.000 3.000
AKY C3 C2 C1 120.000 3.000
AKY H2 C2 C1 120.000 3.000
AKY C2 C1 H1 120.000 3.000
AKY C2 C1 C15 120.000 3.000
AKY H1 C1 C15 120.000 3.000
AKY C16 C5 O5 120.000 3.000
AKY C16 C5 C17 120.000 3.000
AKY O5 C5 C17 120.000 3.000
AKY C5 C17 C6 120.000 3.000
AKY C5 C17 C18 120.000 3.000
AKY C6 C17 C18 120.000 3.000
AKY C17 C6 O6 120.000 3.000
AKY C17 C6 C20 120.000 3.000
AKY O6 C6 C20 120.000 3.000
AKY C6 O6 HO6 109.470 3.000
AKY C6 C20 C7 120.000 3.000
AKY C6 C20 C19 120.000 3.000
AKY C7 C20 C19 120.000 3.000
AKY C20 C7 H7 109.470 3.000
AKY C20 C7 O7 109.470 3.000
AKY C20 C7 C8 109.470 3.000
AKY H7 C7 O7 109.470 3.000
AKY H7 C7 C8 108.340 3.000
AKY O7 C7 C8 109.470 3.000
AKY C7 O7 C45 111.800 3.000
AKY O7 C45 H45 109.470 3.000
AKY O7 C45 C46 109.470 3.000
AKY O7 C45 O19 109.470 3.000
AKY H45 C45 C46 108.340 3.000
AKY H45 C45 O19 109.470 3.000
AKY C46 C45 O19 109.470 3.000
AKY C45 C46 H461 109.470 3.000
AKY C45 C46 H462 109.470 3.000
AKY C45 C46 C47 111.000 3.000
AKY H461 C46 H462 107.900 3.000
AKY H461 C46 C47 109.470 3.000
AKY H462 C46 C47 109.470 3.000
AKY C46 C47 H47 108.340 3.000
AKY C46 C47 N11 109.500 3.000
AKY C46 C47 C48 111.000 3.000
AKY H47 C47 N11 109.500 3.000
AKY H47 C47 C48 108.340 3.000
AKY N11 C47 C48 109.500 3.000
AKY C47 N11 C51 109.470 3.000
AKY C47 N11 C52 109.470 3.000
AKY C51 N11 C52 109.470 3.000
AKY N11 C51 H513 109.470 3.000
AKY N11 C51 H512 109.470 3.000
AKY N11 C51 H511 109.470 3.000
AKY H513 C51 H512 109.470 3.000
AKY H513 C51 H511 109.470 3.000
AKY H512 C51 H511 109.470 3.000
AKY N11 C52 H523 109.470 3.000
AKY N11 C52 H522 109.470 3.000
AKY N11 C52 H521 109.470 3.000
AKY H523 C52 H522 109.470 3.000
AKY H523 C52 H521 109.470 3.000
AKY H522 C52 H521 109.470 3.000
AKY C47 C48 H48 108.340 3.000
AKY C47 C48 C49 111.000 3.000
AKY C47 C48 O18 109.470 3.000
AKY H48 C48 C49 108.340 3.000
AKY H48 C48 O18 109.470 3.000
AKY C49 C48 O18 109.470 3.000
AKY C48 C49 H49 108.340 3.000
AKY C48 C49 C50 111.000 3.000
AKY C48 C49 O19 109.470 3.000
AKY H49 C49 C50 108.340 3.000
AKY H49 C49 O19 109.470 3.000
AKY C50 C49 O19 109.470 3.000
AKY C49 C50 H503 109.470 3.000
AKY C49 C50 H502 109.470 3.000
AKY C49 C50 H501 109.470 3.000
AKY H503 C50 H502 109.470 3.000
AKY H503 C50 H501 109.470 3.000
AKY H502 C50 H501 109.470 3.000
AKY C49 O19 C45 111.800 3.000
AKY C48 O18 C31 111.800 3.000
AKY O18 C31 H31 109.470 3.000
AKY O18 C31 O11 109.470 3.000
AKY O18 C31 C32 109.470 3.000
AKY H31 C31 O11 109.470 3.000
AKY H31 C31 C32 108.340 3.000
AKY O11 C31 C32 109.470 3.000
AKY C31 O11 C34 111.800 3.000
AKY O11 C34 H34 109.470 3.000
AKY O11 C34 C36 109.470 3.000
AKY O11 C34 C35 109.470 3.000
AKY H34 C34 C36 108.340 3.000
AKY H34 C34 C35 108.340 3.000
AKY C36 C34 C35 111.000 3.000
AKY C34 C36 H363 109.470 3.000
AKY C34 C36 H362 109.470 3.000
AKY C34 C36 H361 109.470 3.000
AKY H363 C36 H362 109.470 3.000
AKY H363 C36 H361 109.470 3.000
AKY H362 C36 H361 109.470 3.000
AKY C31 C32 H321 109.470 3.000
AKY C31 C32 H322 109.470 3.000
AKY C31 C32 C33 111.000 3.000
AKY H321 C32 H322 107.900 3.000
AKY H321 C32 C33 109.470 3.000
AKY H322 C32 C33 109.470 3.000
AKY C32 C33 H33 108.340 3.000
AKY C32 C33 O12 109.470 3.000
AKY C32 C33 C35 111.000 3.000
AKY H33 C33 O12 109.470 3.000
AKY H33 C33 C35 108.340 3.000
AKY O12 C33 C35 109.470 3.000
AKY C33 O12 H12 109.470 3.000
AKY C33 C35 H35 108.340 3.000
AKY C33 C35 O13 109.470 3.000
AKY C33 C35 C34 111.000 3.000
AKY H35 C35 O13 109.470 3.000
AKY H35 C35 C34 108.340 3.000
AKY O13 C35 C34 109.470 3.000
AKY C35 O13 C37 111.800 3.000
AKY O13 C37 H37 109.470 3.000
AKY O13 C37 C38 109.470 3.000
AKY O13 C37 O14 109.470 3.000
AKY H37 C37 C38 108.340 3.000
AKY H37 C37 O14 109.470 3.000
AKY C38 C37 O14 109.470 3.000
AKY C37 C38 H381 109.470 3.000
AKY C37 C38 H382 109.470 3.000
AKY C37 C38 C40 111.000 3.000
AKY H381 C38 H382 107.900 3.000
AKY H381 C38 C40 109.470 3.000
AKY H382 C38 C40 109.470 3.000
AKY C38 C40 H402 109.470 3.000
AKY C38 C40 H401 109.470 3.000
AKY C38 C40 C42 109.470 3.000
AKY H402 C40 H401 107.900 3.000
AKY H402 C40 C42 109.470 3.000
AKY H401 C40 C42 109.470 3.000
AKY C37 O14 C39 111.800 3.000
AKY O14 C39 H39 109.470 3.000
AKY O14 C39 C41 109.470 3.000
AKY O14 C39 C42 109.470 3.000
AKY H39 C39 C41 108.340 3.000
AKY H39 C39 C42 108.810 3.000
AKY C41 C39 C42 109.470 3.000
AKY C39 C41 H413 109.470 3.000
AKY C39 C41 H412 109.470 3.000
AKY C39 C41 H411 109.470 3.000
AKY H413 C41 H412 109.470 3.000
AKY H413 C41 H411 109.470 3.000
AKY H412 C41 H411 109.470 3.000
AKY C39 C42 O15 120.500 3.000
AKY C39 C42 C40 120.000 3.000
AKY O15 C42 C40 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
AKY var_1 O16 C43 O17 C44 0.039 20.000 1
AKY var_2 C43 O17 C44 H441 -164.202 20.000 1
AKY var_3 O16 C43 C10 C19 4.787 20.000 3
AKY var_4 C43 C10 C9 C8 180.000 20.000 1
AKY var_5 C10 C9 C13 C14 -175.001 20.000 1
AKY var_6 C9 C13 C14 H141 -60.378 20.000 3
AKY var_7 C10 C9 O9 HO9 96.097 20.000 1
AKY var_8 C10 C9 C8 C7 -60.000 20.000 1
AKY var_9 C43 C10 C19 C11 30.000 20.000 1
AKY CONST_1 C10 C19 C11 C18 180.000 0.000 0
AKY CONST_2 C19 C11 C18 C12 180.000 0.000 0
AKY CONST_3 C11 C18 C17 C5 180.000 0.000 0
AKY CONST_4 C11 C18 C12 C15 180.000 0.000 0
AKY CONST_5 C18 C12 C15 C16 0.000 0.000 0
AKY CONST_6 C12 C15 C1 C2 180.000 0.000 0
AKY CONST_7 C12 C15 C16 C5 0.000 0.000 0
AKY CONST_8 C15 C16 C4 C3 0.000 0.000 0
AKY var_10 C16 C4 O4 HO4 -69.185 20.000 1
AKY CONST_9 C16 C4 C3 C2 0.000 0.000 0
AKY CONST_10 C4 C3 C2 C1 0.000 0.000 0
AKY CONST_11 C3 C2 C1 C15 0.000 0.000 0
AKY CONST_12 C15 C16 C5 C17 0.000 0.000 0
AKY CONST_13 C16 C5 C17 C6 180.000 0.000 0
AKY CONST_14 C5 C17 C6 C20 180.000 0.000 0
AKY var_11 C17 C6 O6 HO6 112.452 20.000 1
AKY CONST_15 C17 C6 C20 C7 180.000 0.000 0
AKY CONST_16 C6 C20 C19 C10 180.000 0.000 0
AKY var_12 C6 C20 C7 O7 30.000 20.000 1
AKY var_13 C20 C7 C8 C9 60.000 20.000 3
AKY var_14 C20 C7 O7 C45 -148.248 20.000 1
AKY var_15 C7 O7 C45 C46 147.416 20.000 1
AKY var_16 O7 C45 O19 C49 -60.000 20.000 1
AKY var_17 O7 C45 C46 C47 60.000 20.000 3
AKY var_18 C45 C46 C47 C48 60.000 20.000 3
AKY var_19 C46 C47 N11 C52 -179.940 20.000 1
AKY var_20 C47 N11 C51 H511 -155.765 20.000 1
AKY var_21 C47 N11 C52 H521 111.894 20.000 1
AKY var_22 C46 C47 C48 O18 60.000 20.000 3
AKY var_23 C47 C48 C49 O19 60.000 20.000 3
AKY var_24 C48 C49 C50 H501 58.253 20.000 3
AKY var_25 C48 C49 O19 C45 -60.000 20.000 1
AKY var_26 C47 C48 O18 C31 150.497 20.000 1
AKY var_27 C48 O18 C31 C32 -148.296 20.000 1
AKY var_28 O18 C31 O11 C34 60.000 20.000 1
AKY var_29 C31 O11 C34 C36 180.000 20.000 1
AKY var_30 O11 C34 C36 H361 -29.356 20.000 3
AKY var_31 O18 C31 C32 C33 -60.000 20.000 3
AKY var_32 C31 C32 C33 C35 -60.000 20.000 3
AKY var_33 C32 C33 O12 H12 171.567 20.000 1
AKY var_34 C32 C33 C35 O13 -60.000 20.000 3
AKY var_35 C33 C35 C34 O11 -60.000 20.000 3
AKY var_36 C33 C35 O13 C37 -118.897 20.000 1
AKY var_37 C35 O13 C37 O14 59.397 20.000 1
AKY var_38 O13 C37 C38 C40 -150.000 20.000 3
AKY var_39 C37 C38 C40 C42 -30.000 20.000 3
AKY var_40 O13 C37 O14 C39 180.000 20.000 1
AKY var_41 C37 O14 C39 C42 -60.000 20.000 1
AKY var_42 O14 C39 C41 H411 -170.486 20.000 3
AKY var_43 O14 C39 C42 O15 180.000 20.000 3
AKY var_44 C39 C42 C40 C38 30.000 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
AKY chir_01 C39 C42 C41 O14 positiv
AKY chir_02 C37 C38 O14 O13 positiv
AKY chir_03 C35 O13 C34 C33 negativ
AKY chir_04 C34 C35 C36 O11 negativ
AKY chir_05 C33 C35 O12 C32 positiv
AKY chir_06 C31 O11 C32 O18 negativ
AKY chir_07 C7 O7 C8 C20 negativ
AKY chir_08 C9 C8 O9 C13 positiv
AKY chir_09 C10 C9 C19 C43 negativ
AKY chir_10 C45 O7 O19 C46 positiv
AKY chir_11 C47 N11 C46 C48 negativ
AKY chir_12 N11 C47 C52 C51 positiv
AKY chir_13 C48 O18 C47 C49 negativ
AKY chir_14 C49 O19 C48 C50 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
AKY plan-1 C42 0.020
AKY plan-1 O15 0.020
AKY plan-1 C40 0.020
AKY plan-1 C39 0.020
AKY plan-2 C20 0.020
AKY plan-2 C7 0.020
AKY plan-2 C19 0.020
AKY plan-2 C6 0.020
AKY plan-2 C11 0.020
AKY plan-2 C10 0.020
AKY plan-2 C18 0.020
AKY plan-2 H11 0.020
AKY plan-2 C17 0.020
AKY plan-2 C12 0.020
AKY plan-2 C5 0.020
AKY plan-2 O6 0.020
AKY plan-2 O3 0.020
AKY plan-2 C15 0.020
AKY plan-2 C1 0.020
AKY plan-2 C16 0.020
AKY plan-2 C2 0.020
AKY plan-2 C3 0.020
AKY plan-2 C4 0.020
AKY plan-2 H1 0.020
AKY plan-2 H2 0.020
AKY plan-2 H3 0.020
AKY plan-2 O5 0.020
AKY plan-2 O4 0.020
AKY plan-3 C43 0.020
AKY plan-3 C10 0.020
AKY plan-3 O16 0.020
AKY plan-3 O17 0.020
# ------------------------------------------------------
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