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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
MS3 MS3 'N,N-[2,5-O-DIBENZYL-GLUCARYL]-DI-[VA' non-polymer 108 56 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MS3
#
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
MS3 O42 O O 0.000 0.000 0.000 0.000
MS3 C41 C C 0.000 0.070 0.281 1.178
MS3 N43 N NH1 0.000 1.266 0.551 1.736
MS3 H43 H H 0.000 1.318 0.859 2.697
MS3 C44 C CH2 0.000 2.493 0.398 0.949
MS3 H441 H H 0.000 2.451 1.057 0.079
MS3 H442 H H 0.000 2.584 -0.637 0.615
MS3 C45 C CR6 0.000 3.684 0.761 1.799
MS3 N50 N NRD6 0.000 4.055 2.022 1.895
MS3 C49 C CR16 0.000 5.088 2.386 2.631
MS3 H49 H H 0.000 5.359 3.433 2.692
MS3 C48 C CR16 0.000 5.828 1.448 3.325
MS3 H48 H H 0.000 6.677 1.753 3.924
MS3 C47 C CR16 0.000 5.470 0.111 3.243
MS3 H47 H H 0.000 6.031 -0.646 3.776
MS3 C46 C CR16 0.000 4.377 -0.234 2.464
MS3 H46 H H 0.000 4.070 -1.268 2.378
MS3 C37 C CH1 0.000 -1.180 0.327 2.017
MS3 H37 H H 0.000 -1.128 1.182 2.706
MS3 C38 C CH1 0.000 -1.304 -0.968 2.821
MS3 H38 H H 0.000 -0.402 -1.105 3.435
MS3 C40 C CH3 0.000 -1.454 -2.151 1.863
MS3 H403 H H 0.000 -1.539 -3.049 2.419
MS3 H402 H H 0.000 -2.323 -2.020 1.271
MS3 H401 H H 0.000 -0.604 -2.207 1.233
MS3 C39 C CH3 0.000 -2.531 -0.889 3.731
MS3 H393 H H 0.000 -2.568 -1.747 4.351
MS3 H392 H H 0.000 -2.470 -0.021 4.335
MS3 H391 H H 0.000 -3.409 -0.845 3.138
MS3 N36 N NH1 0.000 -2.349 0.474 1.145
MS3 H36 H H 0.000 -2.306 0.159 0.186
MS3 C34 C C 0.000 -3.480 1.030 1.623
MS3 O35 O O 0.000 -3.531 1.408 2.774
MS3 C15 C CH1 0.000 -4.681 1.181 0.726
MS3 H15 H H 0.000 -4.395 1.735 -0.179
MS3 O14 O O2 0.000 -5.707 1.897 1.419
MS3 C13 C CH2 0.000 -5.522 3.280 1.115
MS3 H131 H H 0.000 -5.688 3.443 0.048
MS3 H132 H H 0.000 -4.504 3.577 1.373
MS3 C07 C CR6 0.000 -6.504 4.104 1.908
MS3 C12 C CR16 0.000 -7.746 4.396 1.379
MS3 H12 H H 0.000 -8.013 4.036 0.393
MS3 C11 C CR16 0.000 -8.649 5.149 2.108
MS3 H11 H H 0.000 -9.625 5.372 1.697
MS3 C10 C CR16 0.000 -8.304 5.616 3.363
MS3 H10 H H 0.000 -9.009 6.208 3.934
MS3 C09 C CR16 0.000 -7.059 5.327 3.890
MS3 H9 H H 0.000 -6.789 5.693 4.873
MS3 C08 C CR16 0.000 -6.158 4.571 3.162
MS3 H8 H H 0.000 -5.183 4.345 3.575
MS3 C16 C CH1 0.000 -5.202 -0.203 0.333
MS3 H16 H H 0.000 -5.411 -0.787 1.240
MS3 O33 O OH1 0.000 -4.216 -0.878 -0.450
MS3 H33 H H 0.000 -4.032 -0.365 -1.248
MS3 C17 C CH1 0.000 -6.487 -0.052 -0.484
MS3 H17 H H 0.000 -7.262 0.420 0.136
MS3 O32 O OH1 0.000 -6.230 0.763 -1.629
MS3 H32 H H 0.000 -5.548 0.348 -2.174
MS3 C18 C CH1 0.000 -6.968 -1.432 -0.939
MS3 H18 H H 0.000 -6.229 -1.869 -1.625
MS3 O30 O O2 0.000 -7.122 -2.281 0.201
MS3 C31 C CH2 0.000 -6.868 -3.616 -0.242
MS3 H311 H H 0.000 -5.829 -3.701 -0.565
MS3 H312 H H 0.000 -7.529 -3.853 -1.079
MS3 C01 C CR6 0.000 -7.124 -4.577 0.889
MS3 C06 C CR16 0.000 -6.100 -4.921 1.751
MS3 H6 H H 0.000 -5.111 -4.501 1.611
MS3 C05 C CR16 0.000 -6.336 -5.800 2.791
MS3 H5 H H 0.000 -5.534 -6.064 3.470
MS3 C04 C CR16 0.000 -7.595 -6.343 2.965
MS3 H4 H H 0.000 -7.779 -7.033 3.779
MS3 C03 C CR16 0.000 -8.619 -6.003 2.101
MS3 H3 H H 0.000 -9.606 -6.428 2.237
MS3 C02 C CR16 0.000 -8.384 -5.121 1.063
MS3 H2 H H 0.000 -9.186 -4.855 0.386
MS3 C19 C C 0.000 -8.291 -1.295 -1.646
MS3 O20 O O 0.000 -9.289 -1.793 -1.168
MS3 N21 N NH1 0.000 -8.366 -0.619 -2.810
MS3 H21 H H 0.000 -7.536 -0.205 -3.208
MS3 C22 C CH1 0.000 -9.653 -0.486 -3.497
MS3 H22 H H 0.000 -10.242 -1.402 -3.352
MS3 C23 C CH1 0.000 -10.417 0.709 -2.923
MS3 H23 H H 0.000 -11.344 0.858 -3.493
MS3 C25 C CH3 0.000 -9.549 1.965 -3.024
MS3 H253 H H 0.000 -9.313 2.152 -4.039
MS3 H252 H H 0.000 -10.077 2.793 -2.627
MS3 H251 H H 0.000 -8.654 1.822 -2.475
MS3 C24 C CH3 0.000 -10.757 0.440 -1.456
MS3 H243 H H 0.000 -11.255 -0.492 -1.373
MS3 H242 H H 0.000 -9.866 0.414 -0.885
MS3 H241 H H 0.000 -11.387 1.210 -1.092
MS3 C26 C C 0.000 -9.415 -0.269 -4.969
MS3 O27 O O 0.000 -8.339 0.133 -5.358
MS3 N28 N NH1 0.000 -10.398 -0.524 -5.855
MS3 H28 H H 0.000 -11.269 -0.927 -5.541
MS3 C29 C CH2 0.000 -10.204 -0.217 -7.274
MS3 H291 H H 0.000 -9.351 -0.783 -7.655
MS3 H292 H H 0.000 -10.011 0.852 -7.391
MS3 C51 C CR6 0.000 -11.444 -0.593 -8.044
MS3 N56 N NRD6 0.000 -11.597 -1.833 -8.467
MS3 C55 C CR16 0.000 -12.666 -2.208 -9.140
MS3 H55 H H 0.000 -12.761 -3.237 -9.464
MS3 C54 C CR16 0.000 -13.668 -1.304 -9.438
MS3 H54 H H 0.000 -14.543 -1.618 -9.994
MS3 C53 C CR16 0.000 -13.540 0.011 -9.014
MS3 H53 H H 0.000 -14.308 0.741 -9.233
MS3 C52 C CR16 0.000 -12.404 0.367 -8.305
MS3 H52 H H 0.000 -12.270 1.384 -7.959
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
MS3 O42 n/a C41 START
MS3 C41 O42 C37 .
MS3 N43 C41 C44 .
MS3 H43 N43 . .
MS3 C44 N43 C45 .
MS3 H441 C44 . .
MS3 H442 C44 . .
MS3 C45 C44 N50 .
MS3 N50 C45 C49 .
MS3 C49 N50 C48 .
MS3 H49 C49 . .
MS3 C48 C49 C47 .
MS3 H48 C48 . .
MS3 C47 C48 C46 .
MS3 H47 C47 . .
MS3 C46 C47 H46 .
MS3 H46 C46 . .
MS3 C37 C41 N36 .
MS3 H37 C37 . .
MS3 C38 C37 C39 .
MS3 H38 C38 . .
MS3 C40 C38 H401 .
MS3 H403 C40 . .
MS3 H402 C40 . .
MS3 H401 C40 . .
MS3 C39 C38 H391 .
MS3 H393 C39 . .
MS3 H392 C39 . .
MS3 H391 C39 . .
MS3 N36 C37 C34 .
MS3 H36 N36 . .
MS3 C34 N36 C15 .
MS3 O35 C34 . .
MS3 C15 C34 C16 .
MS3 H15 C15 . .
MS3 O14 C15 C13 .
MS3 C13 O14 C07 .
MS3 H131 C13 . .
MS3 H132 C13 . .
MS3 C07 C13 C12 .
MS3 C12 C07 C11 .
MS3 H12 C12 . .
MS3 C11 C12 C10 .
MS3 H11 C11 . .
MS3 C10 C11 C09 .
MS3 H10 C10 . .
MS3 C09 C10 C08 .
MS3 H9 C09 . .
MS3 C08 C09 H8 .
MS3 H8 C08 . .
MS3 C16 C15 C17 .
MS3 H16 C16 . .
MS3 O33 C16 H33 .
MS3 H33 O33 . .
MS3 C17 C16 C18 .
MS3 H17 C17 . .
MS3 O32 C17 H32 .
MS3 H32 O32 . .
MS3 C18 C17 C19 .
MS3 H18 C18 . .
MS3 O30 C18 C31 .
MS3 C31 O30 C01 .
MS3 H311 C31 . .
MS3 H312 C31 . .
MS3 C01 C31 C06 .
MS3 C06 C01 C05 .
MS3 H6 C06 . .
MS3 C05 C06 C04 .
MS3 H5 C05 . .
MS3 C04 C05 C03 .
MS3 H4 C04 . .
MS3 C03 C04 C02 .
MS3 H3 C03 . .
MS3 C02 C03 H2 .
MS3 H2 C02 . .
MS3 C19 C18 N21 .
MS3 O20 C19 . .
MS3 N21 C19 C22 .
MS3 H21 N21 . .
MS3 C22 N21 C26 .
MS3 H22 C22 . .
MS3 C23 C22 C24 .
MS3 H23 C23 . .
MS3 C25 C23 H251 .
MS3 H253 C25 . .
MS3 H252 C25 . .
MS3 H251 C25 . .
MS3 C24 C23 H241 .
MS3 H243 C24 . .
MS3 H242 C24 . .
MS3 H241 C24 . .
MS3 C26 C22 N28 .
MS3 O27 C26 . .
MS3 N28 C26 C29 .
MS3 H28 N28 . .
MS3 C29 N28 C51 .
MS3 H291 C29 . .
MS3 H292 C29 . .
MS3 C51 C29 N56 .
MS3 N56 C51 C55 .
MS3 C55 N56 C54 .
MS3 H55 C55 . .
MS3 C54 C55 C53 .
MS3 H54 C54 . .
MS3 C53 C54 C52 .
MS3 H53 C53 . .
MS3 C52 C53 H52 .
MS3 H52 C52 . END
MS3 C01 C02 . ADD
MS3 C07 C08 . ADD
MS3 C45 C46 . ADD
MS3 C51 C52 . 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
MS3 C01 C02 double 1.390 0.020
MS3 C06 C01 single 1.390 0.020
MS3 C01 C31 single 1.511 0.020
MS3 C02 C03 single 1.390 0.020
MS3 H2 C02 single 1.083 0.020
MS3 C03 C04 double 1.390 0.020
MS3 H3 C03 single 1.083 0.020
MS3 C04 C05 single 1.390 0.020
MS3 H4 C04 single 1.083 0.020
MS3 C05 C06 double 1.390 0.020
MS3 H5 C05 single 1.083 0.020
MS3 H6 C06 single 1.083 0.020
MS3 C07 C08 double 1.390 0.020
MS3 C12 C07 single 1.390 0.020
MS3 C07 C13 single 1.511 0.020
MS3 C08 C09 single 1.390 0.020
MS3 H8 C08 single 1.083 0.020
MS3 C09 C10 double 1.390 0.020
MS3 H9 C09 single 1.083 0.020
MS3 C10 C11 single 1.390 0.020
MS3 H10 C10 single 1.083 0.020
MS3 C11 C12 double 1.390 0.020
MS3 H11 C11 single 1.083 0.020
MS3 H12 C12 single 1.083 0.020
MS3 C13 O14 single 1.426 0.020
MS3 H131 C13 single 1.092 0.020
MS3 H132 C13 single 1.092 0.020
MS3 O14 C15 single 1.426 0.020
MS3 C16 C15 single 1.524 0.020
MS3 C15 C34 single 1.500 0.020
MS3 H15 C15 single 1.099 0.020
MS3 C17 C16 single 1.524 0.020
MS3 O33 C16 single 1.432 0.020
MS3 H16 C16 single 1.099 0.020
MS3 C18 C17 single 1.524 0.020
MS3 O32 C17 single 1.432 0.020
MS3 H17 C17 single 1.099 0.020
MS3 C19 C18 single 1.500 0.020
MS3 O30 C18 single 1.426 0.020
MS3 H18 C18 single 1.099 0.020
MS3 O20 C19 double 1.220 0.020
MS3 N21 C19 single 1.330 0.020
MS3 C22 N21 single 1.450 0.020
MS3 H21 N21 single 1.010 0.020
MS3 C23 C22 single 1.524 0.020
MS3 C26 C22 single 1.500 0.020
MS3 H22 C22 single 1.099 0.020
MS3 C24 C23 single 1.524 0.020
MS3 C25 C23 single 1.524 0.020
MS3 H23 C23 single 1.099 0.020
MS3 H241 C24 single 1.059 0.020
MS3 H242 C24 single 1.059 0.020
MS3 H243 C24 single 1.059 0.020
MS3 H251 C25 single 1.059 0.020
MS3 H252 C25 single 1.059 0.020
MS3 H253 C25 single 1.059 0.020
MS3 O27 C26 double 1.220 0.020
MS3 N28 C26 single 1.330 0.020
MS3 C29 N28 single 1.450 0.020
MS3 H28 N28 single 1.010 0.020
MS3 C51 C29 single 1.511 0.020
MS3 H291 C29 single 1.092 0.020
MS3 H292 C29 single 1.092 0.020
MS3 C31 O30 single 1.426 0.020
MS3 H311 C31 single 1.092 0.020
MS3 H312 C31 single 1.092 0.020
MS3 H32 O32 single 0.967 0.020
MS3 H33 O33 single 0.967 0.020
MS3 O35 C34 double 1.220 0.020
MS3 C34 N36 single 1.330 0.020
MS3 N36 C37 single 1.450 0.020
MS3 H36 N36 single 1.010 0.020
MS3 C38 C37 single 1.524 0.020
MS3 C37 C41 single 1.500 0.020
MS3 H37 C37 single 1.099 0.020
MS3 C39 C38 single 1.524 0.020
MS3 C40 C38 single 1.524 0.020
MS3 H38 C38 single 1.099 0.020
MS3 H391 C39 single 1.059 0.020
MS3 H392 C39 single 1.059 0.020
MS3 H393 C39 single 1.059 0.020
MS3 H401 C40 single 1.059 0.020
MS3 H402 C40 single 1.059 0.020
MS3 H403 C40 single 1.059 0.020
MS3 C41 O42 double 1.220 0.020
MS3 N43 C41 single 1.330 0.020
MS3 C44 N43 single 1.450 0.020
MS3 H43 N43 single 1.010 0.020
MS3 C45 C44 single 1.511 0.020
MS3 H441 C44 single 1.092 0.020
MS3 H442 C44 single 1.092 0.020
MS3 C45 C46 double 1.390 0.020
MS3 N50 C45 single 1.350 0.020
MS3 C46 C47 single 1.390 0.020
MS3 H46 C46 single 1.083 0.020
MS3 C47 C48 double 1.390 0.020
MS3 H47 C47 single 1.083 0.020
MS3 C48 C49 single 1.390 0.020
MS3 H48 C48 single 1.083 0.020
MS3 C49 N50 double 1.337 0.020
MS3 H49 C49 single 1.083 0.020
MS3 C51 C52 double 1.390 0.020
MS3 N56 C51 single 1.350 0.020
MS3 C52 C53 single 1.390 0.020
MS3 H52 C52 single 1.083 0.020
MS3 C53 C54 double 1.390 0.020
MS3 H53 C53 single 1.083 0.020
MS3 C54 C55 single 1.390 0.020
MS3 H54 C54 single 1.083 0.020
MS3 C55 N56 double 1.337 0.020
MS3 H55 C55 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
MS3 O42 C41 N43 123.000 3.000
MS3 O42 C41 C37 120.500 3.000
MS3 N43 C41 C37 116.500 3.000
MS3 C41 N43 H43 120.000 3.000
MS3 C41 N43 C44 121.500 3.000
MS3 H43 N43 C44 118.500 3.000
MS3 N43 C44 H441 109.470 3.000
MS3 N43 C44 H442 109.470 3.000
MS3 N43 C44 C45 109.500 3.000
MS3 H441 C44 H442 107.900 3.000
MS3 H441 C44 C45 109.470 3.000
MS3 H442 C44 C45 109.470 3.000
MS3 C44 C45 N50 120.000 3.000
MS3 C44 C45 C46 120.000 3.000
MS3 N50 C45 C46 120.000 3.000
MS3 C45 N50 C49 120.000 3.000
MS3 N50 C49 H49 120.000 3.000
MS3 N50 C49 C48 120.000 3.000
MS3 H49 C49 C48 120.000 3.000
MS3 C49 C48 H48 120.000 3.000
MS3 C49 C48 C47 120.000 3.000
MS3 H48 C48 C47 120.000 3.000
MS3 C48 C47 H47 120.000 3.000
MS3 C48 C47 C46 120.000 3.000
MS3 H47 C47 C46 120.000 3.000
MS3 C47 C46 H46 120.000 3.000
MS3 C47 C46 C45 120.000 3.000
MS3 H46 C46 C45 120.000 3.000
MS3 C41 C37 H37 108.810 3.000
MS3 C41 C37 C38 109.470 3.000
MS3 C41 C37 N36 111.600 3.000
MS3 H37 C37 C38 108.340 3.000
MS3 H37 C37 N36 108.550 3.000
MS3 C38 C37 N36 110.000 3.000
MS3 C37 C38 H38 108.340 3.000
MS3 C37 C38 C40 111.000 3.000
MS3 C37 C38 C39 111.000 3.000
MS3 H38 C38 C40 108.340 3.000
MS3 H38 C38 C39 108.340 3.000
MS3 C40 C38 C39 111.000 3.000
MS3 C38 C40 H403 109.470 3.000
MS3 C38 C40 H402 109.470 3.000
MS3 C38 C40 H401 109.470 3.000
MS3 H403 C40 H402 109.470 3.000
MS3 H403 C40 H401 109.470 3.000
MS3 H402 C40 H401 109.470 3.000
MS3 C38 C39 H393 109.470 3.000
MS3 C38 C39 H392 109.470 3.000
MS3 C38 C39 H391 109.470 3.000
MS3 H393 C39 H392 109.470 3.000
MS3 H393 C39 H391 109.470 3.000
MS3 H392 C39 H391 109.470 3.000
MS3 C37 N36 H36 118.500 3.000
MS3 C37 N36 C34 121.500 3.000
MS3 H36 N36 C34 120.000 3.000
MS3 N36 C34 O35 123.000 3.000
MS3 N36 C34 C15 116.500 3.000
MS3 O35 C34 C15 120.500 3.000
MS3 C34 C15 H15 108.810 3.000
MS3 C34 C15 O14 109.470 3.000
MS3 C34 C15 C16 109.470 3.000
MS3 H15 C15 O14 109.470 3.000
MS3 H15 C15 C16 108.340 3.000
MS3 O14 C15 C16 109.470 3.000
MS3 C15 O14 C13 111.800 3.000
MS3 O14 C13 H131 109.470 3.000
MS3 O14 C13 H132 109.470 3.000
MS3 O14 C13 C07 109.470 3.000
MS3 H131 C13 H132 107.900 3.000
MS3 H131 C13 C07 109.470 3.000
MS3 H132 C13 C07 109.470 3.000
MS3 C13 C07 C12 120.000 3.000
MS3 C13 C07 C08 120.000 3.000
MS3 C12 C07 C08 120.000 3.000
MS3 C07 C12 H12 120.000 3.000
MS3 C07 C12 C11 120.000 3.000
MS3 H12 C12 C11 120.000 3.000
MS3 C12 C11 H11 120.000 3.000
MS3 C12 C11 C10 120.000 3.000
MS3 H11 C11 C10 120.000 3.000
MS3 C11 C10 H10 120.000 3.000
MS3 C11 C10 C09 120.000 3.000
MS3 H10 C10 C09 120.000 3.000
MS3 C10 C09 H9 120.000 3.000
MS3 C10 C09 C08 120.000 3.000
MS3 H9 C09 C08 120.000 3.000
MS3 C09 C08 H8 120.000 3.000
MS3 C09 C08 C07 120.000 3.000
MS3 H8 C08 C07 120.000 3.000
MS3 C15 C16 H16 108.340 3.000
MS3 C15 C16 O33 109.470 3.000
MS3 C15 C16 C17 111.000 3.000
MS3 H16 C16 O33 109.470 3.000
MS3 H16 C16 C17 108.340 3.000
MS3 O33 C16 C17 109.470 3.000
MS3 C16 O33 H33 109.470 3.000
MS3 C16 C17 H17 108.340 3.000
MS3 C16 C17 O32 109.470 3.000
MS3 C16 C17 C18 111.000 3.000
MS3 H17 C17 O32 109.470 3.000
MS3 H17 C17 C18 108.340 3.000
MS3 O32 C17 C18 109.470 3.000
MS3 C17 O32 H32 109.470 3.000
MS3 C17 C18 H18 108.340 3.000
MS3 C17 C18 O30 109.470 3.000
MS3 C17 C18 C19 109.470 3.000
MS3 H18 C18 O30 109.470 3.000
MS3 H18 C18 C19 108.810 3.000
MS3 O30 C18 C19 109.470 3.000
MS3 C18 O30 C31 111.800 3.000
MS3 O30 C31 H311 109.470 3.000
MS3 O30 C31 H312 109.470 3.000
MS3 O30 C31 C01 109.470 3.000
MS3 H311 C31 H312 107.900 3.000
MS3 H311 C31 C01 109.470 3.000
MS3 H312 C31 C01 109.470 3.000
MS3 C31 C01 C06 120.000 3.000
MS3 C31 C01 C02 120.000 3.000
MS3 C06 C01 C02 120.000 3.000
MS3 C01 C06 H6 120.000 3.000
MS3 C01 C06 C05 120.000 3.000
MS3 H6 C06 C05 120.000 3.000
MS3 C06 C05 H5 120.000 3.000
MS3 C06 C05 C04 120.000 3.000
MS3 H5 C05 C04 120.000 3.000
MS3 C05 C04 H4 120.000 3.000
MS3 C05 C04 C03 120.000 3.000
MS3 H4 C04 C03 120.000 3.000
MS3 C04 C03 H3 120.000 3.000
MS3 C04 C03 C02 120.000 3.000
MS3 H3 C03 C02 120.000 3.000
MS3 C03 C02 H2 120.000 3.000
MS3 C03 C02 C01 120.000 3.000
MS3 H2 C02 C01 120.000 3.000
MS3 C18 C19 O20 120.500 3.000
MS3 C18 C19 N21 116.500 3.000
MS3 O20 C19 N21 123.000 3.000
MS3 C19 N21 H21 120.000 3.000
MS3 C19 N21 C22 121.500 3.000
MS3 H21 N21 C22 118.500 3.000
MS3 N21 C22 H22 108.550 3.000
MS3 N21 C22 C23 110.000 3.000
MS3 N21 C22 C26 111.600 3.000
MS3 H22 C22 C23 108.340 3.000
MS3 H22 C22 C26 108.810 3.000
MS3 C23 C22 C26 109.470 3.000
MS3 C22 C23 H23 108.340 3.000
MS3 C22 C23 C25 111.000 3.000
MS3 C22 C23 C24 111.000 3.000
MS3 H23 C23 C25 108.340 3.000
MS3 H23 C23 C24 108.340 3.000
MS3 C25 C23 C24 111.000 3.000
MS3 C23 C25 H253 109.470 3.000
MS3 C23 C25 H252 109.470 3.000
MS3 C23 C25 H251 109.470 3.000
MS3 H253 C25 H252 109.470 3.000
MS3 H253 C25 H251 109.470 3.000
MS3 H252 C25 H251 109.470 3.000
MS3 C23 C24 H243 109.470 3.000
MS3 C23 C24 H242 109.470 3.000
MS3 C23 C24 H241 109.470 3.000
MS3 H243 C24 H242 109.470 3.000
MS3 H243 C24 H241 109.470 3.000
MS3 H242 C24 H241 109.470 3.000
MS3 C22 C26 O27 120.500 3.000
MS3 C22 C26 N28 116.500 3.000
MS3 O27 C26 N28 123.000 3.000
MS3 C26 N28 H28 120.000 3.000
MS3 C26 N28 C29 121.500 3.000
MS3 H28 N28 C29 118.500 3.000
MS3 N28 C29 H291 109.470 3.000
MS3 N28 C29 H292 109.470 3.000
MS3 N28 C29 C51 109.500 3.000
MS3 H291 C29 H292 107.900 3.000
MS3 H291 C29 C51 109.470 3.000
MS3 H292 C29 C51 109.470 3.000
MS3 C29 C51 N56 120.000 3.000
MS3 C29 C51 C52 120.000 3.000
MS3 N56 C51 C52 120.000 3.000
MS3 C51 N56 C55 120.000 3.000
MS3 N56 C55 H55 120.000 3.000
MS3 N56 C55 C54 120.000 3.000
MS3 H55 C55 C54 120.000 3.000
MS3 C55 C54 H54 120.000 3.000
MS3 C55 C54 C53 120.000 3.000
MS3 H54 C54 C53 120.000 3.000
MS3 C54 C53 H53 120.000 3.000
MS3 C54 C53 C52 120.000 3.000
MS3 H53 C53 C52 120.000 3.000
MS3 C53 C52 H52 120.000 3.000
MS3 C53 C52 C51 120.000 3.000
MS3 H52 C52 C51 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
MS3 CONST_1 O42 C41 N43 C44 0.000 0.000 0
MS3 var_1 C41 N43 C44 C45 179.996 20.000 3
MS3 var_2 N43 C44 C45 N50 -85.250 20.000 2
MS3 CONST_2 C44 C45 C46 C47 180.000 0.000 0
MS3 CONST_3 C44 C45 N50 C49 180.000 0.000 0
MS3 CONST_4 C45 N50 C49 C48 0.000 0.000 0
MS3 CONST_5 N50 C49 C48 C47 0.000 0.000 0
MS3 CONST_6 C49 C48 C47 C46 0.000 0.000 0
MS3 CONST_7 C48 C47 C46 C45 0.000 0.000 0
MS3 var_3 O42 C41 C37 N36 -19.940 20.000 3
MS3 var_4 C41 C37 C38 C39 176.934 20.000 3
MS3 var_5 C37 C38 C40 H401 59.978 20.000 3
MS3 var_6 C37 C38 C39 H391 65.084 20.000 3
MS3 var_7 C41 C37 N36 C34 -155.006 20.000 3
MS3 CONST_8 C37 N36 C34 C15 180.000 0.000 0
MS3 var_8 N36 C34 C15 C16 65.017 20.000 3
MS3 var_9 C34 C15 O14 C13 91.547 20.000 1
MS3 var_10 C15 O14 C13 C07 -175.293 20.000 1
MS3 var_11 O14 C13 C07 C12 -90.265 20.000 2
MS3 CONST_9 C13 C07 C08 C09 180.000 0.000 0
MS3 CONST_10 C13 C07 C12 C11 180.000 0.000 0
MS3 CONST_11 C07 C12 C11 C10 0.000 0.000 0
MS3 CONST_12 C12 C11 C10 C09 0.000 0.000 0
MS3 CONST_13 C11 C10 C09 C08 0.000 0.000 0
MS3 CONST_14 C10 C09 C08 C07 0.000 0.000 0
MS3 var_12 C34 C15 C16 C17 175.472 20.000 3
MS3 var_13 C15 C16 O33 H33 -60.020 20.000 1
MS3 var_14 C15 C16 C17 C18 177.100 20.000 3
MS3 var_15 C16 C17 O32 H32 59.968 20.000 1
MS3 var_16 C16 C17 C18 C19 175.394 20.000 3
MS3 var_17 C17 C18 O30 C31 -150.078 20.000 1
MS3 var_18 C18 O30 C31 C01 -175.440 20.000 1
MS3 var_19 O30 C31 C01 C06 -90.249 20.000 2
MS3 CONST_15 C31 C01 C02 C03 180.000 0.000 0
MS3 CONST_16 C31 C01 C06 C05 180.000 0.000 0
MS3 CONST_17 C01 C06 C05 C04 0.000 0.000 0
MS3 CONST_18 C06 C05 C04 C03 0.000 0.000 0
MS3 CONST_19 C05 C04 C03 C02 0.000 0.000 0
MS3 CONST_20 C04 C03 C02 C01 0.000 0.000 0
MS3 var_20 C17 C18 C19 N21 65.021 20.000 3
MS3 CONST_21 C18 C19 N21 C22 180.000 0.000 0
MS3 var_21 C19 N21 C22 C26 -155.048 20.000 3
MS3 var_22 N21 C22 C23 C24 -64.579 20.000 3
MS3 var_23 C22 C23 C25 H251 -60.005 20.000 3
MS3 var_24 C22 C23 C24 H241 -173.057 20.000 3
MS3 var_25 N21 C22 C26 N28 159.647 20.000 3
MS3 CONST_22 C22 C26 N28 C29 180.000 0.000 0
MS3 var_26 C26 N28 C29 C51 -179.969 20.000 3
MS3 var_27 N28 C29 C51 N56 -85.289 20.000 2
MS3 CONST_23 C29 C51 C52 C53 180.000 0.000 0
MS3 CONST_24 C29 C51 N56 C55 180.000 0.000 0
MS3 CONST_25 C51 N56 C55 C54 0.000 0.000 0
MS3 CONST_26 N56 C55 C54 C53 0.000 0.000 0
MS3 CONST_27 C55 C54 C53 C52 0.000 0.000 0
MS3 CONST_28 C54 C53 C52 C51 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
MS3 chir_01 C15 O14 C16 C34 positiv
MS3 chir_02 C16 C15 C17 O33 negativ
MS3 chir_03 C17 C16 C18 O32 positiv
MS3 chir_04 C18 C17 C19 O30 positiv
MS3 chir_05 C22 N21 C23 C26 negativ
MS3 chir_06 C23 C22 C24 C25 negativ
MS3 chir_07 C37 N36 C38 C41 negativ
MS3 chir_08 C38 C37 C39 C40 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
MS3 plan-1 C01 0.020
MS3 plan-1 C02 0.020
MS3 plan-1 C06 0.020
MS3 plan-1 C31 0.020
MS3 plan-1 C03 0.020
MS3 plan-1 C04 0.020
MS3 plan-1 C05 0.020
MS3 plan-1 H2 0.020
MS3 plan-1 H3 0.020
MS3 plan-1 H4 0.020
MS3 plan-1 H5 0.020
MS3 plan-1 H6 0.020
MS3 plan-2 C07 0.020
MS3 plan-2 C08 0.020
MS3 plan-2 C12 0.020
MS3 plan-2 C13 0.020
MS3 plan-2 C09 0.020
MS3 plan-2 C10 0.020
MS3 plan-2 C11 0.020
MS3 plan-2 H8 0.020
MS3 plan-2 H9 0.020
MS3 plan-2 H10 0.020
MS3 plan-2 H11 0.020
MS3 plan-2 H12 0.020
MS3 plan-3 C19 0.020
MS3 plan-3 C18 0.020
MS3 plan-3 O20 0.020
MS3 plan-3 N21 0.020
MS3 plan-3 H21 0.020
MS3 plan-4 N21 0.020
MS3 plan-4 C19 0.020
MS3 plan-4 C22 0.020
MS3 plan-4 H21 0.020
MS3 plan-5 C26 0.020
MS3 plan-5 C22 0.020
MS3 plan-5 O27 0.020
MS3 plan-5 N28 0.020
MS3 plan-5 H28 0.020
MS3 plan-6 N28 0.020
MS3 plan-6 C26 0.020
MS3 plan-6 C29 0.020
MS3 plan-6 H28 0.020
MS3 plan-7 C34 0.020
MS3 plan-7 C15 0.020
MS3 plan-7 O35 0.020
MS3 plan-7 N36 0.020
MS3 plan-7 H36 0.020
MS3 plan-8 N36 0.020
MS3 plan-8 C34 0.020
MS3 plan-8 C37 0.020
MS3 plan-8 H36 0.020
MS3 plan-9 C41 0.020
MS3 plan-9 C37 0.020
MS3 plan-9 O42 0.020
MS3 plan-9 N43 0.020
MS3 plan-9 H43 0.020
MS3 plan-10 N43 0.020
MS3 plan-10 C41 0.020
MS3 plan-10 C44 0.020
MS3 plan-10 H43 0.020
MS3 plan-11 C45 0.020
MS3 plan-11 C44 0.020
MS3 plan-11 C46 0.020
MS3 plan-11 N50 0.020
MS3 plan-11 C47 0.020
MS3 plan-11 C48 0.020
MS3 plan-11 C49 0.020
MS3 plan-11 H46 0.020
MS3 plan-11 H47 0.020
MS3 plan-11 H48 0.020
MS3 plan-11 H49 0.020
MS3 plan-12 C51 0.020
MS3 plan-12 C29 0.020
MS3 plan-12 C52 0.020
MS3 plan-12 N56 0.020
MS3 plan-12 C53 0.020
MS3 plan-12 C54 0.020
MS3 plan-12 C55 0.020
MS3 plan-12 H52 0.020
MS3 plan-12 H53 0.020
MS3 plan-12 H54 0.020
MS3 plan-12 H55 0.020
# ------------------------------------------------------
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