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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
RAG RAG 'ARGIFIN ' non-polymer 87 48 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_RAG
#
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
RAG O41 O O 0.000 0.000 0.000 0.000
RAG C42 C C 0.000 -0.076 -1.043 -0.613
RAG C40 C CH1 0.000 -0.673 -2.270 0.026
RAG H40 H H 0.000 0.130 -2.900 0.435
RAG C39 C CH2 0.000 -1.462 -3.061 -1.020
RAG H391 H H 0.000 -0.794 -3.359 -1.830
RAG H392 H H 0.000 -2.262 -2.435 -1.421
RAG C38 C CR6 0.000 -2.055 -4.290 -0.378
RAG C37 C CR16 0.000 -1.343 -5.474 -0.365
RAG H37 H H 0.000 -0.361 -5.521 -0.819
RAG C36 C CR16 0.000 -1.886 -6.600 0.227
RAG H36 H H 0.000 -1.325 -7.526 0.246
RAG C35 C CR16 0.000 -3.145 -6.543 0.797
RAG H35 H H 0.000 -3.571 -7.425 1.257
RAG C34 C CR16 0.000 -3.859 -5.359 0.778
RAG H34 H H 0.000 -4.844 -5.315 1.224
RAG C33 C CR16 0.000 -3.314 -4.233 0.190
RAG H33 H H 0.000 -3.874 -3.306 0.175
RAG N32 N N 0.000 -1.577 -1.849 1.117
RAG C31 C CH3 0.000 -1.245 -2.069 2.526
RAG H313 H H 0.000 -1.287 -1.149 3.049
RAG H312 H H 0.000 -1.939 -2.747 2.953
RAG H311 H H 0.000 -0.268 -2.473 2.603
RAG C30 C C 0.000 -2.736 -1.245 0.738
RAG O29 O O 0.000 -2.982 -1.063 -0.436
RAG N43 N NH1 0.000 0.379 -1.133 -1.901
RAG H43 H H 0.000 0.328 -1.987 -2.440
RAG C45 C CH1 0.000 0.953 0.122 -2.444
RAG H45 H H 0.000 1.888 -0.100 -2.978
RAG C46 C C 0.000 1.229 1.085 -1.317
RAG O47 O OC -0.500 1.575 0.652 -0.195
RAG O44 O OC -0.500 1.112 2.316 -1.503
RAG C48 C CH2 0.000 -0.058 0.740 -3.412
RAG H481 H H 0.000 -0.837 0.009 -3.640
RAG H482 H H 0.000 0.451 1.027 -4.335
RAG C50 C C 0.000 -0.680 1.959 -2.779
RAG O49 O O 0.000 -0.613 2.137 -1.581
RAG N51 N NH1 0.000 -1.322 2.859 -3.586
RAG H51 H H 0.000 -1.394 2.741 -4.586
RAG C54 C CH1 0.000 -1.905 4.022 -2.873
RAG H54 H H 0.000 -1.789 4.926 -3.486
RAG C53 C C 0.000 -1.205 4.214 -1.551
RAG O55 O OC -0.500 -0.044 3.777 -1.390
RAG O52 O OC -0.500 -1.786 4.809 -0.617
RAG C56 C CH2 0.000 -3.391 3.751 -2.633
RAG H561 H H 0.000 -3.724 2.944 -3.290
RAG H562 H H 0.000 -3.965 4.654 -2.850
RAG C58 C C 0.000 -3.603 3.351 -1.196
RAG O57 O O 0.000 -2.681 3.363 -0.407
RAG N11 N NH1 0.000 -4.858 2.973 -0.800
RAG H11 H H 0.000 -5.646 2.950 -1.431
RAG C13 C CH1 0.000 -4.967 2.600 0.632
RAG H13 H H 0.000 -5.970 2.852 1.003
RAG C12 C CH3 0.000 -3.914 3.355 1.446
RAG H123 H H 0.000 -3.787 4.328 1.047
RAG H122 H H 0.000 -4.230 3.427 2.455
RAG H121 H H 0.000 -2.992 2.834 1.402
RAG C15 C C 0.000 -4.738 1.116 0.759
RAG O14 O O 0.000 -5.307 0.340 0.022
RAG N16 N NH1 0.000 -3.882 0.661 1.717
RAG H16 H H 0.000 -3.391 1.289 2.337
RAG C17 C CH1 0.000 -3.713 -0.805 1.797
RAG H17 H H 0.000 -3.326 -1.077 2.790
RAG C18 C CH2 0.000 -5.062 -1.489 1.568
RAG H181 H H 0.000 -4.911 -2.567 1.473
RAG H182 H H 0.000 -5.513 -1.104 0.651
RAG C19 C CH2 0.000 -5.986 -1.204 2.753
RAG H191 H H 0.000 -6.136 -0.127 2.847
RAG H192 H H 0.000 -5.532 -1.589 3.669
RAG C20 C CH2 0.000 -7.335 -1.890 2.524
RAG H201 H H 0.000 -7.183 -2.967 2.430
RAG H202 H H 0.000 -7.786 -1.505 1.607
RAG N21 N NH1 0.000 -8.221 -1.617 3.659
RAG H21 H H 0.000 -7.896 -1.050 4.429
RAG C22 C C 0.000 -9.495 -2.132 3.675
RAG N27 N N 0.000 -9.915 -2.863 2.683
RAG H27 H H 0.000 -9.343 -3.050 1.933
RAG N23 N NH1 0.000 -10.330 -1.875 4.744
RAG H23 H H 0.000 -10.004 -1.309 5.514
RAG C24 C C 0.000 -11.579 -2.379 4.761
RAG O28 O O 0.000 -11.971 -3.062 3.835
RAG N25 N NH1 0.000 -12.393 -2.129 5.805
RAG H25 H H 0.000 -12.067 -1.563 6.575
RAG C26 C CH3 0.000 -13.752 -2.678 5.823
RAG H263 H H 0.000 -13.709 -3.737 5.783
RAG H262 H H 0.000 -14.245 -2.381 6.713
RAG H261 H H 0.000 -14.293 -2.318 4.985
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
RAG O41 n/a C42 START
RAG C42 O41 N43 .
RAG C40 C42 N32 .
RAG H40 C40 . .
RAG C39 C40 C38 .
RAG H391 C39 . .
RAG H392 C39 . .
RAG C38 C39 C37 .
RAG C37 C38 C36 .
RAG H37 C37 . .
RAG C36 C37 C35 .
RAG H36 C36 . .
RAG C35 C36 C34 .
RAG H35 C35 . .
RAG C34 C35 C33 .
RAG H34 C34 . .
RAG C33 C34 H33 .
RAG H33 C33 . .
RAG N32 C40 C30 .
RAG C31 N32 H311 .
RAG H313 C31 . .
RAG H312 C31 . .
RAG H311 C31 . .
RAG C30 N32 O29 .
RAG O29 C30 . .
RAG N43 C42 C45 .
RAG H43 N43 . .
RAG C45 N43 C48 .
RAG H45 C45 . .
RAG C46 C45 O44 .
RAG O47 C46 . .
RAG O44 C46 . .
RAG C48 C45 C50 .
RAG H481 C48 . .
RAG H482 C48 . .
RAG C50 C48 N51 .
RAG O49 C50 . .
RAG N51 C50 C54 .
RAG H51 N51 . .
RAG C54 N51 C56 .
RAG H54 C54 . .
RAG C53 C54 O52 .
RAG O55 C53 . .
RAG O52 C53 . .
RAG C56 C54 C58 .
RAG H561 C56 . .
RAG H562 C56 . .
RAG C58 C56 N11 .
RAG O57 C58 . .
RAG N11 C58 C13 .
RAG H11 N11 . .
RAG C13 N11 C15 .
RAG H13 C13 . .
RAG C12 C13 H121 .
RAG H123 C12 . .
RAG H122 C12 . .
RAG H121 C12 . .
RAG C15 C13 N16 .
RAG O14 C15 . .
RAG N16 C15 C17 .
RAG H16 N16 . .
RAG C17 N16 C18 .
RAG H17 C17 . .
RAG C18 C17 C19 .
RAG H181 C18 . .
RAG H182 C18 . .
RAG C19 C18 C20 .
RAG H191 C19 . .
RAG H192 C19 . .
RAG C20 C19 N21 .
RAG H201 C20 . .
RAG H202 C20 . .
RAG N21 C20 C22 .
RAG H21 N21 . .
RAG C22 N21 N23 .
RAG N27 C22 H27 .
RAG H27 N27 . .
RAG N23 C22 C24 .
RAG H23 N23 . .
RAG C24 N23 N25 .
RAG O28 C24 . .
RAG N25 C24 C26 .
RAG H25 N25 . .
RAG C26 N25 H261 .
RAG H263 C26 . .
RAG H262 C26 . .
RAG H261 C26 . END
RAG C17 C30 . ADD
RAG C38 C33 . 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
RAG C26 N25 single 1.450 0.020
RAG H261 C26 single 1.059 0.020
RAG H262 C26 single 1.059 0.020
RAG H263 C26 single 1.059 0.020
RAG N25 C24 single 1.330 0.020
RAG H25 N25 single 1.010 0.020
RAG O28 C24 double 1.220 0.020
RAG C24 N23 single 1.330 0.020
RAG N23 C22 single 1.330 0.020
RAG H23 N23 single 1.010 0.020
RAG N27 C22 double 1.260 0.020
RAG C22 N21 single 1.330 0.020
RAG H27 N27 single 0.954 0.020
RAG N21 C20 single 1.450 0.020
RAG H21 N21 single 1.010 0.020
RAG C20 C19 single 1.524 0.020
RAG H201 C20 single 1.092 0.020
RAG H202 C20 single 1.092 0.020
RAG C19 C18 single 1.524 0.020
RAG H191 C19 single 1.092 0.020
RAG H192 C19 single 1.092 0.020
RAG C18 C17 single 1.524 0.020
RAG H181 C18 single 1.092 0.020
RAG H182 C18 single 1.092 0.020
RAG C17 C30 single 1.500 0.020
RAG C17 N16 single 1.450 0.020
RAG H17 C17 single 1.099 0.020
RAG O29 C30 double 1.220 0.020
RAG C30 N32 single 1.330 0.020
RAG C31 N32 single 1.455 0.020
RAG N32 C40 single 1.455 0.020
RAG H311 C31 single 1.059 0.020
RAG H312 C31 single 1.059 0.020
RAG H313 C31 single 1.059 0.020
RAG N16 C15 single 1.330 0.020
RAG H16 N16 single 1.010 0.020
RAG O14 C15 double 1.220 0.020
RAG C15 C13 single 1.500 0.020
RAG C12 C13 single 1.524 0.020
RAG C13 N11 single 1.450 0.020
RAG H13 C13 single 1.099 0.020
RAG H121 C12 single 1.059 0.020
RAG H122 C12 single 1.059 0.020
RAG H123 C12 single 1.059 0.020
RAG N11 C58 single 1.330 0.020
RAG H11 N11 single 1.010 0.020
RAG O57 C58 double 1.220 0.020
RAG C58 C56 single 1.510 0.020
RAG C56 C54 single 1.524 0.020
RAG H561 C56 single 1.092 0.020
RAG H562 C56 single 1.092 0.020
RAG C53 C54 single 1.500 0.020
RAG C54 N51 single 1.450 0.020
RAG H54 C54 single 1.099 0.020
RAG O52 C53 deloc 1.250 0.020
RAG O55 C53 deloc 1.250 0.020
RAG N51 C50 single 1.330 0.020
RAG H51 N51 single 1.010 0.020
RAG O49 C50 double 1.220 0.020
RAG C50 C48 single 1.510 0.020
RAG C48 C45 single 1.524 0.020
RAG H481 C48 single 1.092 0.020
RAG H482 C48 single 1.092 0.020
RAG C46 C45 single 1.500 0.020
RAG C45 N43 single 1.450 0.020
RAG H45 C45 single 1.099 0.020
RAG O44 C46 deloc 1.250 0.020
RAG O47 C46 deloc 1.250 0.020
RAG N43 C42 single 1.330 0.020
RAG H43 N43 single 1.010 0.020
RAG C42 O41 double 1.220 0.020
RAG C40 C42 single 1.500 0.020
RAG C39 C40 single 1.524 0.020
RAG H40 C40 single 1.099 0.020
RAG C38 C39 single 1.511 0.020
RAG H391 C39 single 1.092 0.020
RAG H392 C39 single 1.092 0.020
RAG C38 C33 double 1.390 0.020
RAG C37 C38 single 1.390 0.020
RAG C33 C34 single 1.390 0.020
RAG H33 C33 single 1.083 0.020
RAG C34 C35 double 1.390 0.020
RAG H34 C34 single 1.083 0.020
RAG C35 C36 single 1.390 0.020
RAG H35 C35 single 1.083 0.020
RAG C36 C37 double 1.390 0.020
RAG H36 C36 single 1.083 0.020
RAG H37 C37 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
RAG O41 C42 C40 120.500 3.000
RAG O41 C42 N43 123.000 3.000
RAG C40 C42 N43 116.500 3.000
RAG C42 C40 H40 108.810 3.000
RAG C42 C40 C39 109.470 3.000
RAG C42 C40 N32 111.600 3.000
RAG H40 C40 C39 108.340 3.000
RAG H40 C40 N32 109.470 3.000
RAG C39 C40 N32 105.000 3.000
RAG C40 C39 H391 109.470 3.000
RAG C40 C39 H392 109.470 3.000
RAG C40 C39 C38 109.470 3.000
RAG H391 C39 H392 107.900 3.000
RAG H391 C39 C38 109.470 3.000
RAG H392 C39 C38 109.470 3.000
RAG C39 C38 C37 120.000 3.000
RAG C39 C38 C33 120.000 3.000
RAG C37 C38 C33 120.000 3.000
RAG C38 C37 H37 120.000 3.000
RAG C38 C37 C36 120.000 3.000
RAG H37 C37 C36 120.000 3.000
RAG C37 C36 H36 120.000 3.000
RAG C37 C36 C35 120.000 3.000
RAG H36 C36 C35 120.000 3.000
RAG C36 C35 H35 120.000 3.000
RAG C36 C35 C34 120.000 3.000
RAG H35 C35 C34 120.000 3.000
RAG C35 C34 H34 120.000 3.000
RAG C35 C34 C33 120.000 3.000
RAG H34 C34 C33 120.000 3.000
RAG C34 C33 H33 120.000 3.000
RAG C34 C33 C38 120.000 3.000
RAG H33 C33 C38 120.000 3.000
RAG C40 N32 C31 120.000 3.000
RAG C40 N32 C30 121.000 3.000
RAG C31 N32 C30 127.000 3.000
RAG N32 C31 H313 109.470 3.000
RAG N32 C31 H312 109.470 3.000
RAG N32 C31 H311 109.470 3.000
RAG H313 C31 H312 109.470 3.000
RAG H313 C31 H311 109.470 3.000
RAG H312 C31 H311 109.470 3.000
RAG N32 C30 O29 123.000 3.000
RAG N32 C30 C17 116.500 3.000
RAG O29 C30 C17 120.500 3.000
RAG C42 N43 H43 120.000 3.000
RAG C42 N43 C45 121.500 3.000
RAG H43 N43 C45 118.500 3.000
RAG N43 C45 H45 108.550 3.000
RAG N43 C45 C46 111.600 3.000
RAG N43 C45 C48 110.000 3.000
RAG H45 C45 C46 108.810 3.000
RAG H45 C45 C48 108.340 3.000
RAG C46 C45 C48 109.470 3.000
RAG C45 C46 O47 118.500 3.000
RAG C45 C46 O44 118.500 3.000
RAG O47 C46 O44 123.000 3.000
RAG C45 C48 H481 109.470 3.000
RAG C45 C48 H482 109.470 3.000
RAG C45 C48 C50 109.470 3.000
RAG H481 C48 H482 107.900 3.000
RAG H481 C48 C50 109.470 3.000
RAG H482 C48 C50 109.470 3.000
RAG C48 C50 O49 120.500 3.000
RAG C48 C50 N51 116.500 3.000
RAG O49 C50 N51 123.000 3.000
RAG C50 N51 H51 120.000 3.000
RAG C50 N51 C54 121.500 3.000
RAG H51 N51 C54 118.500 3.000
RAG N51 C54 H54 108.550 3.000
RAG N51 C54 C53 111.600 3.000
RAG N51 C54 C56 110.000 3.000
RAG H54 C54 C53 108.810 3.000
RAG H54 C54 C56 108.340 3.000
RAG C53 C54 C56 109.470 3.000
RAG C54 C53 O55 118.500 3.000
RAG C54 C53 O52 118.500 3.000
RAG O55 C53 O52 123.000 3.000
RAG C54 C56 H561 109.470 3.000
RAG C54 C56 H562 109.470 3.000
RAG C54 C56 C58 109.470 3.000
RAG H561 C56 H562 107.900 3.000
RAG H561 C56 C58 109.470 3.000
RAG H562 C56 C58 109.470 3.000
RAG C56 C58 O57 120.500 3.000
RAG C56 C58 N11 116.500 3.000
RAG O57 C58 N11 123.000 3.000
RAG C58 N11 H11 120.000 3.000
RAG C58 N11 C13 121.500 3.000
RAG H11 N11 C13 118.500 3.000
RAG N11 C13 H13 108.550 3.000
RAG N11 C13 C12 110.000 3.000
RAG N11 C13 C15 111.600 3.000
RAG H13 C13 C12 108.340 3.000
RAG H13 C13 C15 108.810 3.000
RAG C12 C13 C15 109.470 3.000
RAG C13 C12 H123 109.470 3.000
RAG C13 C12 H122 109.470 3.000
RAG C13 C12 H121 109.470 3.000
RAG H123 C12 H122 109.470 3.000
RAG H123 C12 H121 109.470 3.000
RAG H122 C12 H121 109.470 3.000
RAG C13 C15 O14 120.500 3.000
RAG C13 C15 N16 116.500 3.000
RAG O14 C15 N16 123.000 3.000
RAG C15 N16 H16 120.000 3.000
RAG C15 N16 C17 121.500 3.000
RAG H16 N16 C17 118.500 3.000
RAG N16 C17 H17 108.550 3.000
RAG N16 C17 C18 110.000 3.000
RAG N16 C17 C30 111.600 3.000
RAG H17 C17 C18 108.340 3.000
RAG H17 C17 C30 108.810 3.000
RAG C18 C17 C30 109.470 3.000
RAG C17 C18 H181 109.470 3.000
RAG C17 C18 H182 109.470 3.000
RAG C17 C18 C19 111.000 3.000
RAG H181 C18 H182 107.900 3.000
RAG H181 C18 C19 109.470 3.000
RAG H182 C18 C19 109.470 3.000
RAG C18 C19 H191 109.470 3.000
RAG C18 C19 H192 109.470 3.000
RAG C18 C19 C20 111.000 3.000
RAG H191 C19 H192 107.900 3.000
RAG H191 C19 C20 109.470 3.000
RAG H192 C19 C20 109.470 3.000
RAG C19 C20 H201 109.470 3.000
RAG C19 C20 H202 109.470 3.000
RAG C19 C20 N21 112.000 3.000
RAG H201 C20 H202 107.900 3.000
RAG H201 C20 N21 109.470 3.000
RAG H202 C20 N21 109.470 3.000
RAG C20 N21 H21 118.500 3.000
RAG C20 N21 C22 121.500 3.000
RAG H21 N21 C22 120.000 3.000
RAG N21 C22 N27 120.000 3.000
RAG N21 C22 N23 120.000 3.000
RAG N27 C22 N23 120.000 3.000
RAG C22 N27 H27 120.000 3.000
RAG C22 N23 H23 120.000 3.000
RAG C22 N23 C24 120.000 3.000
RAG H23 N23 C24 120.000 3.000
RAG N23 C24 O28 123.000 3.000
RAG N23 C24 N25 120.000 3.000
RAG O28 C24 N25 123.000 3.000
RAG C24 N25 H25 120.000 3.000
RAG C24 N25 C26 121.500 3.000
RAG H25 N25 C26 118.500 3.000
RAG N25 C26 H263 109.470 3.000
RAG N25 C26 H262 109.470 3.000
RAG N25 C26 H261 109.470 3.000
RAG H263 C26 H262 109.470 3.000
RAG H263 C26 H261 109.470 3.000
RAG H262 C26 H261 109.470 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
RAG var_1 O41 C42 C40 N32 23.626 20.000 3
RAG var_2 C42 C40 C39 C38 179.872 20.000 3
RAG var_3 C40 C39 C38 C37 -90.286 20.000 2
RAG CONST_1 C39 C38 C33 C34 180.000 0.000 0
RAG CONST_2 C39 C38 C37 C36 180.000 0.000 0
RAG CONST_3 C38 C37 C36 C35 0.000 0.000 0
RAG CONST_4 C37 C36 C35 C34 0.000 0.000 0
RAG CONST_5 C36 C35 C34 C33 0.000 0.000 0
RAG CONST_6 C35 C34 C33 C38 0.000 0.000 0
RAG var_4 C42 C40 N32 C30 70.374 20.000 3
RAG var_5 C40 N32 C31 H311 4.994 20.000 1
RAG CONST_7 C40 N32 C30 O29 0.000 0.000 0
RAG CONST_8 O41 C42 N43 C45 0.000 0.000 0
RAG var_6 C42 N43 C45 C48 -104.580 20.000 3
RAG var_7 N43 C45 C46 O44 -146.841 20.000 3
RAG var_8 N43 C45 C48 C50 107.269 20.000 3
RAG var_9 C45 C48 C50 N51 162.371 20.000 3
RAG CONST_9 C48 C50 N51 C54 180.000 0.000 0
RAG var_10 C50 N51 C54 C56 -97.656 20.000 3
RAG var_11 N51 C54 C53 O52 -156.108 20.000 3
RAG var_12 N51 C54 C56 C58 102.922 20.000 3
RAG var_13 C54 C56 C58 N11 -175.470 20.000 3
RAG CONST_10 C56 C58 N11 C13 180.000 0.000 0
RAG var_14 C58 N11 C13 C15 -91.643 20.000 3
RAG var_15 N11 C13 C12 H121 -83.956 20.000 3
RAG var_16 N11 C13 C15 N16 132.648 20.000 3
RAG CONST_11 C13 C15 N16 C17 180.000 0.000 0
RAG var_17 C15 N16 C17 C18 -38.953 20.000 3
RAG var_18 N16 C17 C30 N32 118.538 20.000 3
RAG var_19 N16 C17 C18 C19 -68.652 20.000 3
RAG var_20 C17 C18 C19 C20 -179.965 20.000 3
RAG var_21 C18 C19 C20 N21 -179.977 20.000 3
RAG var_22 C19 C20 N21 C22 179.951 20.000 3
RAG CONST_12 C20 N21 C22 N23 180.000 0.000 0
RAG CONST_13 N21 C22 N27 H27 0.000 0.000 0
RAG CONST_14 N21 C22 N23 C24 180.000 0.000 0
RAG CONST_15 C22 N23 C24 N25 180.000 0.000 0
RAG CONST_16 N23 C24 N25 C26 180.000 0.000 0
RAG var_23 C24 N25 C26 H261 -59.958 20.000 1
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
RAG chir_01 C17 C18 C30 N16 negativ
RAG chir_02 C13 C15 C12 N11 negativ
RAG chir_03 C54 C56 C53 N51 negativ
RAG chir_04 C45 C48 C46 N43 negativ
RAG chir_05 C40 N32 C42 C39 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
RAG plan-1 N25 0.020
RAG plan-1 C26 0.020
RAG plan-1 C24 0.020
RAG plan-1 H25 0.020
RAG plan-2 C24 0.020
RAG plan-2 N25 0.020
RAG plan-2 O28 0.020
RAG plan-2 N23 0.020
RAG plan-2 H25 0.020
RAG plan-2 H23 0.020
RAG plan-3 N23 0.020
RAG plan-3 C24 0.020
RAG plan-3 C22 0.020
RAG plan-3 H23 0.020
RAG plan-4 C22 0.020
RAG plan-4 N23 0.020
RAG plan-4 N27 0.020
RAG plan-4 N21 0.020
RAG plan-4 H27 0.020
RAG plan-4 H23 0.020
RAG plan-4 H21 0.020
RAG plan-5 N21 0.020
RAG plan-5 C22 0.020
RAG plan-5 C20 0.020
RAG plan-5 H21 0.020
RAG plan-6 C30 0.020
RAG plan-6 C17 0.020
RAG plan-6 O29 0.020
RAG plan-6 N32 0.020
RAG plan-7 N32 0.020
RAG plan-7 C30 0.020
RAG plan-7 C31 0.020
RAG plan-7 C40 0.020
RAG plan-8 N16 0.020
RAG plan-8 C17 0.020
RAG plan-8 C15 0.020
RAG plan-8 H16 0.020
RAG plan-9 C15 0.020
RAG plan-9 N16 0.020
RAG plan-9 O14 0.020
RAG plan-9 C13 0.020
RAG plan-9 H16 0.020
RAG plan-10 N11 0.020
RAG plan-10 C13 0.020
RAG plan-10 C58 0.020
RAG plan-10 H11 0.020
RAG plan-11 C58 0.020
RAG plan-11 N11 0.020
RAG plan-11 O57 0.020
RAG plan-11 C56 0.020
RAG plan-11 H11 0.020
RAG plan-12 C53 0.020
RAG plan-12 C54 0.020
RAG plan-12 O52 0.020
RAG plan-12 O55 0.020
RAG plan-13 N51 0.020
RAG plan-13 C54 0.020
RAG plan-13 C50 0.020
RAG plan-13 H51 0.020
RAG plan-14 C50 0.020
RAG plan-14 N51 0.020
RAG plan-14 O49 0.020
RAG plan-14 C48 0.020
RAG plan-14 H51 0.020
RAG plan-15 C46 0.020
RAG plan-15 C45 0.020
RAG plan-15 O44 0.020
RAG plan-15 O47 0.020
RAG plan-16 N43 0.020
RAG plan-16 C45 0.020
RAG plan-16 C42 0.020
RAG plan-16 H43 0.020
RAG plan-17 C42 0.020
RAG plan-17 N43 0.020
RAG plan-17 O41 0.020
RAG plan-17 C40 0.020
RAG plan-17 H43 0.020
RAG plan-18 C38 0.020
RAG plan-18 C39 0.020
RAG plan-18 C33 0.020
RAG plan-18 C37 0.020
RAG plan-18 C34 0.020
RAG plan-18 C35 0.020
RAG plan-18 C36 0.020
RAG plan-18 H33 0.020
RAG plan-18 H34 0.020
RAG plan-18 H35 0.020
RAG plan-18 H36 0.020
RAG plan-18 H37 0.020
# ------------------------------------------------------
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