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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
GAH GAH 'N-{[(2S)-1-(N-{[4-({[AMINO(IMINO)MET' non-polymer 116 55 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GAH
#
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
GAH O13 O O 0.000 0.000 0.000 0.000
GAH C12 C C 0.000 -0.410 -1.078 0.376
GAH C3 C CH1 0.000 0.387 -2.326 0.097
GAH H3 H H 0.000 -0.216 -3.018 -0.508
GAH C4 C CH2 0.000 1.660 -1.958 -0.667
GAH H41 H H 0.000 2.258 -1.269 -0.067
GAH H42 H H 0.000 1.391 -1.478 -1.611
GAH C5 C CH2 0.000 2.470 -3.226 -0.950
GAH H51 H H 0.000 3.378 -2.963 -1.496
GAH H52A H H 0.000 1.871 -3.913 -1.552
GAH C6 C CH1 0.000 2.844 -3.898 0.372
GAH H6 H H 0.000 3.447 -3.206 0.977
GAH C7 C CH2 0.000 3.653 -5.166 0.089
GAH H71 H H 0.000 4.514 -4.915 -0.533
GAH H72 H H 0.000 3.024 -5.888 -0.435
GAH N8 N NH1 0.000 4.113 -5.744 1.355
GAH HN8 H H 0.000 3.878 -5.297 2.229
GAH C9 C C 0.000 4.864 -6.894 1.351
GAH N10 N NH2 0.000 5.184 -7.504 0.161
GAH H102 H H 0.000 4.870 -7.112 -0.725
GAH H101 H H 0.000 5.740 -8.356 0.144
GAH N11 N N 0.000 5.274 -7.409 2.476
GAH H11 H H 0.000 5.800 -8.214 2.488
GAH C2 C CH2 0.000 0.761 -2.998 1.420
GAH H21 H H 0.000 -0.149 -3.260 1.965
GAH H22 H H 0.000 1.359 -2.310 2.021
GAH C1 C CH2 0.000 1.570 -4.265 1.137
GAH H12 H H 0.000 0.970 -4.953 0.537
GAH H11A H H 0.000 1.836 -4.744 2.081
GAH N14 N NH1 0.000 -1.579 -1.158 1.042
GAH H14 H H 0.000 -1.883 -2.043 1.422
GAH C15 C CH1 0.000 -2.408 0.037 1.216
GAH H15 H H 0.000 -2.330 0.669 0.321
GAH C16 C CH2 0.000 -1.923 0.820 2.438
GAH H161 H H 0.000 -2.619 1.635 2.647
GAH H162 H H 0.000 -0.932 1.232 2.236
GAH C18 C CH1 0.000 -1.852 -0.115 3.647
GAH H18 H H 0.000 -1.328 -1.039 3.366
GAH C19 C CH2 0.000 -3.269 -0.455 4.112
GAH H191 H H 0.000 -3.810 -0.947 3.301
GAH H192 H H 0.000 -3.790 0.464 4.391
GAH C20 C CH2 0.000 -3.198 -1.390 5.322
GAH H201 H H 0.000 -2.678 -2.307 5.041
GAH H202 H H 0.000 -4.210 -1.633 5.652
GAH C21 C CH2 0.000 -2.441 -0.697 6.457
GAH H211 H H 0.000 -2.392 -1.364 7.321
GAH H212 H H 0.000 -2.964 0.220 6.737
GAH C22 C CH2 0.000 -1.024 -0.357 5.992
GAH H221 H H 0.000 -0.503 -1.276 5.715
GAH H222 H H 0.000 -0.484 0.135 6.803
GAH C23 C CH2 0.000 -1.095 0.577 4.782
GAH H232 H H 0.000 -0.083 0.820 4.451
GAH H231 H H 0.000 -1.615 1.496 5.062
GAH C17 C C 0.000 -3.843 -0.373 1.418
GAH O24 O O 0.000 -4.137 -1.548 1.474
GAH N25 N N 0.000 -4.802 0.568 1.539
GAH C26 C CH2 0.000 -4.829 2.042 1.419
GAH H261 H H 0.000 -5.102 2.499 0.466
GAH H262 H H 0.000 -4.045 2.635 1.894
GAH C27 C CH2 0.000 -6.063 1.990 2.337
GAH H272 H H 0.000 -6.947 2.578 2.083
GAH H271 H H 0.000 -5.926 1.990 3.421
GAH C28 C CH1 0.000 -6.246 0.543 1.842
GAH H28 H H 0.000 -6.513 -0.162 2.641
GAH C29 C C 0.000 -7.121 0.426 0.621
GAH O30 O O 0.000 -6.618 0.324 -0.479
GAH N31 N NH1 0.000 -8.462 0.434 0.750
GAH H31 H H 0.000 -8.881 0.518 1.665
GAH C32 C CH1 0.000 -9.313 0.319 -0.438
GAH H32 H H 0.000 -8.833 -0.344 -1.170
GAH C33 C CH2 0.000 -9.512 1.704 -1.058
GAH H331 H H 0.000 -9.908 2.386 -0.303
GAH H332 H H 0.000 -10.218 1.632 -1.888
GAH C34 C CR6 0.000 -8.190 2.223 -1.563
GAH C35 C CR16 0.000 -7.380 2.972 -0.731
GAH H35 H H 0.000 -7.697 3.189 0.282
GAH C36 C CR16 0.000 -6.165 3.444 -1.189
GAH H36 H H 0.000 -5.527 4.023 -0.534
GAH C37 C CR6 0.000 -5.763 3.175 -2.489
GAH O40 O OH1 0.000 -4.571 3.643 -2.945
GAH H40 H H 0.000 -4.698 4.517 -3.337
GAH C38 C CR16 0.000 -6.582 2.428 -3.325
GAH H38 H H 0.000 -6.272 2.217 -4.341
GAH C39 C CR16 0.000 -7.793 1.953 -2.859
GAH H39 H H 0.000 -8.431 1.370 -3.510
GAH C41 C C 0.000 -10.651 -0.252 -0.044
GAH O42 O O 0.000 -10.872 -0.535 1.114
GAH N43 N NH1 0.000 -11.602 -0.446 -0.979
GAH H43 H H 0.000 -11.418 -0.209 -1.944
GAH C44 C CH1 0.000 -12.903 -1.002 -0.597
GAH H44 H H 0.000 -13.178 -0.635 0.402
GAH C45 C C 0.000 -12.820 -2.506 -0.574
GAH O46 O O 0.000 -11.778 -3.060 -0.850
GAH N47 N NH2 0.000 -13.905 -3.236 -0.246
GAH H472 H H 0.000 -13.854 -4.247 -0.230
GAH H471 H H 0.000 -14.778 -2.777 -0.015
GAH C48 C CH2 0.000 -13.962 -0.564 -1.611
GAH H481 H H 0.000 -14.912 -1.050 -1.377
GAH H482 H H 0.000 -13.645 -0.852 -2.615
GAH C49 C CH2 0.000 -14.134 0.955 -1.544
GAH H491 H H 0.000 -13.184 1.439 -1.777
GAH H492 H H 0.000 -14.450 1.241 -0.539
GAH C50 C CH2 0.000 -15.194 1.392 -2.558
GAH H501 H H 0.000 -16.143 0.906 -2.324
GAH H502 H H 0.000 -14.876 1.104 -3.562
GAH C51 C CH2 0.000 -15.367 2.911 -2.492
GAH H511 H H 0.000 -14.417 3.395 -2.725
GAH H512 H H 0.000 -15.684 3.197 -1.487
GAH N52 N NH1 0.000 -16.381 3.329 -3.462
GAH H52 H H 0.000 -16.840 2.641 -4.042
GAH C53 C C 0.000 -16.708 4.659 -3.585
GAH N54 N NH2 0.000 -16.083 5.596 -2.797
GAH H542 H H 0.000 -16.316 6.584 -2.877
GAH H541 H H 0.000 -15.376 5.319 -2.118
GAH N55 N N 0.000 -17.610 5.031 -4.449
GAH H55 H H 0.000 -17.848 5.958 -4.544
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
GAH O13 n/a C12 START
GAH C12 O13 N14 .
GAH C3 C12 C2 .
GAH H3 C3 . .
GAH C4 C3 C5 .
GAH H41 C4 . .
GAH H42 C4 . .
GAH C5 C4 C6 .
GAH H51 C5 . .
GAH H52A C5 . .
GAH C6 C5 C7 .
GAH H6 C6 . .
GAH C7 C6 N8 .
GAH H71 C7 . .
GAH H72 C7 . .
GAH N8 C7 C9 .
GAH HN8 N8 . .
GAH C9 N8 N11 .
GAH N10 C9 H101 .
GAH H102 N10 . .
GAH H101 N10 . .
GAH N11 C9 H11 .
GAH H11 N11 . .
GAH C2 C3 C1 .
GAH H21 C2 . .
GAH H22 C2 . .
GAH C1 C2 H11A .
GAH H12 C1 . .
GAH H11A C1 . .
GAH N14 C12 C15 .
GAH H14 N14 . .
GAH C15 N14 C17 .
GAH H15 C15 . .
GAH C16 C15 C18 .
GAH H161 C16 . .
GAH H162 C16 . .
GAH C18 C16 C19 .
GAH H18 C18 . .
GAH C19 C18 C20 .
GAH H191 C19 . .
GAH H192 C19 . .
GAH C20 C19 C21 .
GAH H201 C20 . .
GAH H202 C20 . .
GAH C21 C20 C22 .
GAH H211 C21 . .
GAH H212 C21 . .
GAH C22 C21 C23 .
GAH H221 C22 . .
GAH H222 C22 . .
GAH C23 C22 H231 .
GAH H232 C23 . .
GAH H231 C23 . .
GAH C17 C15 N25 .
GAH O24 C17 . .
GAH N25 C17 C28 .
GAH C26 N25 C27 .
GAH H261 C26 . .
GAH H262 C26 . .
GAH C27 C26 H271 .
GAH H272 C27 . .
GAH H271 C27 . .
GAH C28 N25 C29 .
GAH H28 C28 . .
GAH C29 C28 N31 .
GAH O30 C29 . .
GAH N31 C29 C32 .
GAH H31 N31 . .
GAH C32 N31 C41 .
GAH H32 C32 . .
GAH C33 C32 C34 .
GAH H331 C33 . .
GAH H332 C33 . .
GAH C34 C33 C35 .
GAH C35 C34 C36 .
GAH H35 C35 . .
GAH C36 C35 C37 .
GAH H36 C36 . .
GAH C37 C36 C38 .
GAH O40 C37 H40 .
GAH H40 O40 . .
GAH C38 C37 C39 .
GAH H38 C38 . .
GAH C39 C38 H39 .
GAH H39 C39 . .
GAH C41 C32 N43 .
GAH O42 C41 . .
GAH N43 C41 C44 .
GAH H43 N43 . .
GAH C44 N43 C48 .
GAH H44 C44 . .
GAH C45 C44 N47 .
GAH O46 C45 . .
GAH N47 C45 H471 .
GAH H472 N47 . .
GAH H471 N47 . .
GAH C48 C44 C49 .
GAH H481 C48 . .
GAH H482 C48 . .
GAH C49 C48 C50 .
GAH H491 C49 . .
GAH H492 C49 . .
GAH C50 C49 C51 .
GAH H501 C50 . .
GAH H502 C50 . .
GAH C51 C50 N52 .
GAH H511 C51 . .
GAH H512 C51 . .
GAH N52 C51 C53 .
GAH H52 N52 . .
GAH C53 N52 N55 .
GAH N54 C53 H541 .
GAH H542 N54 . .
GAH H541 N54 . .
GAH N55 C53 H55 .
GAH H55 N55 . END
GAH C1 C6 . ADD
GAH C28 C27 . ADD
GAH C18 C23 . ADD
GAH C34 C39 . 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
GAH C1 C6 single 1.524 0.020
GAH C1 C2 single 1.524 0.020
GAH H11A C1 single 1.092 0.020
GAH H12 C1 single 1.092 0.020
GAH C7 C6 single 1.524 0.020
GAH C6 C5 single 1.524 0.020
GAH H6 C6 single 1.099 0.020
GAH N8 C7 single 1.450 0.020
GAH H71 C7 single 1.092 0.020
GAH H72 C7 single 1.092 0.020
GAH C9 N8 single 1.330 0.020
GAH HN8 N8 single 1.010 0.020
GAH N11 C9 double 1.260 0.020
GAH N10 C9 single 1.332 0.020
GAH H11 N11 single 0.954 0.020
GAH H101 N10 single 1.010 0.020
GAH H102 N10 single 1.010 0.020
GAH C5 C4 single 1.524 0.020
GAH H51 C5 single 1.092 0.020
GAH H52A C5 single 1.092 0.020
GAH C4 C3 single 1.524 0.020
GAH H41 C4 single 1.092 0.020
GAH H42 C4 single 1.092 0.020
GAH C3 C12 single 1.500 0.020
GAH C2 C3 single 1.524 0.020
GAH H3 C3 single 1.099 0.020
GAH N14 C12 single 1.330 0.020
GAH C12 O13 double 1.220 0.020
GAH C15 N14 single 1.450 0.020
GAH H14 N14 single 1.010 0.020
GAH C17 C15 single 1.500 0.020
GAH C16 C15 single 1.524 0.020
GAH H15 C15 single 1.099 0.020
GAH N25 C17 single 1.330 0.020
GAH O24 C17 double 1.220 0.020
GAH C28 N25 single 1.455 0.020
GAH C26 N25 single 1.455 0.020
GAH C29 C28 single 1.500 0.020
GAH C28 C27 single 1.524 0.020
GAH H28 C28 single 1.099 0.020
GAH N31 C29 single 1.330 0.020
GAH O30 C29 double 1.220 0.020
GAH C32 N31 single 1.450 0.020
GAH H31 N31 single 1.010 0.020
GAH C41 C32 single 1.500 0.020
GAH C33 C32 single 1.524 0.020
GAH H32 C32 single 1.099 0.020
GAH N43 C41 single 1.330 0.020
GAH O42 C41 double 1.220 0.020
GAH C44 N43 single 1.450 0.020
GAH H43 N43 single 1.010 0.020
GAH C48 C44 single 1.524 0.020
GAH C45 C44 single 1.500 0.020
GAH H44 C44 single 1.099 0.020
GAH C49 C48 single 1.524 0.020
GAH H481 C48 single 1.092 0.020
GAH H482 C48 single 1.092 0.020
GAH C50 C49 single 1.524 0.020
GAH H491 C49 single 1.092 0.020
GAH H492 C49 single 1.092 0.020
GAH C51 C50 single 1.524 0.020
GAH H501 C50 single 1.092 0.020
GAH H502 C50 single 1.092 0.020
GAH N52 C51 single 1.450 0.020
GAH H511 C51 single 1.092 0.020
GAH H512 C51 single 1.092 0.020
GAH C53 N52 single 1.330 0.020
GAH H52 N52 single 1.010 0.020
GAH N55 C53 double 1.260 0.020
GAH N54 C53 single 1.332 0.020
GAH H55 N55 single 0.954 0.020
GAH H541 N54 single 1.010 0.020
GAH H542 N54 single 1.010 0.020
GAH N47 C45 single 1.332 0.020
GAH O46 C45 double 1.220 0.020
GAH H471 N47 single 1.010 0.020
GAH H472 N47 single 1.010 0.020
GAH C34 C33 single 1.511 0.020
GAH H331 C33 single 1.092 0.020
GAH H332 C33 single 1.092 0.020
GAH C27 C26 single 1.524 0.020
GAH H271 C27 single 1.092 0.020
GAH H272 C27 single 1.092 0.020
GAH H261 C26 single 1.092 0.020
GAH H262 C26 single 1.092 0.020
GAH C18 C16 single 1.524 0.020
GAH H161 C16 single 1.092 0.020
GAH H162 C16 single 1.092 0.020
GAH H21 C2 single 1.092 0.020
GAH H22 C2 single 1.092 0.020
GAH C18 C23 single 1.524 0.020
GAH C19 C18 single 1.524 0.020
GAH H18 C18 single 1.099 0.020
GAH C23 C22 single 1.524 0.020
GAH H231 C23 single 1.092 0.020
GAH H232 C23 single 1.092 0.020
GAH C22 C21 single 1.524 0.020
GAH H221 C22 single 1.092 0.020
GAH H222 C22 single 1.092 0.020
GAH C21 C20 single 1.524 0.020
GAH H211 C21 single 1.092 0.020
GAH H212 C21 single 1.092 0.020
GAH C20 C19 single 1.524 0.020
GAH H201 C20 single 1.092 0.020
GAH H202 C20 single 1.092 0.020
GAH H191 C19 single 1.092 0.020
GAH H192 C19 single 1.092 0.020
GAH C34 C39 double 1.390 0.020
GAH C35 C34 single 1.390 0.020
GAH C39 C38 single 1.390 0.020
GAH H39 C39 single 1.083 0.020
GAH C38 C37 double 1.390 0.020
GAH H38 C38 single 1.083 0.020
GAH O40 C37 single 1.362 0.020
GAH C37 C36 single 1.390 0.020
GAH H40 O40 single 0.967 0.020
GAH C36 C35 double 1.390 0.020
GAH H36 C36 single 1.083 0.020
GAH H35 C35 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
GAH O13 C12 C3 120.500 3.000
GAH O13 C12 N14 123.000 3.000
GAH C3 C12 N14 116.500 3.000
GAH C12 C3 H3 108.810 3.000
GAH C12 C3 C4 109.470 3.000
GAH C12 C3 C2 109.470 3.000
GAH H3 C3 C4 108.340 3.000
GAH H3 C3 C2 108.340 3.000
GAH C4 C3 C2 109.470 3.000
GAH C3 C4 H41 109.470 3.000
GAH C3 C4 H42 109.470 3.000
GAH C3 C4 C5 111.000 3.000
GAH H41 C4 H42 107.900 3.000
GAH H41 C4 C5 109.470 3.000
GAH H42 C4 C5 109.470 3.000
GAH C4 C5 H51 109.470 3.000
GAH C4 C5 H52A 109.470 3.000
GAH C4 C5 C6 111.000 3.000
GAH H51 C5 H52A 107.900 3.000
GAH H51 C5 C6 109.470 3.000
GAH H52A C5 C6 109.470 3.000
GAH C5 C6 H6 108.340 3.000
GAH C5 C6 C7 109.470 3.000
GAH C5 C6 C1 109.470 3.000
GAH H6 C6 C7 108.340 3.000
GAH H6 C6 C1 108.340 3.000
GAH C7 C6 C1 109.470 3.000
GAH C6 C7 H71 109.470 3.000
GAH C6 C7 H72 109.470 3.000
GAH C6 C7 N8 110.000 3.000
GAH H71 C7 H72 107.900 3.000
GAH H71 C7 N8 109.470 3.000
GAH H72 C7 N8 109.470 3.000
GAH C7 N8 HN8 118.500 3.000
GAH C7 N8 C9 121.500 3.000
GAH HN8 N8 C9 120.000 3.000
GAH N8 C9 N10 120.000 3.000
GAH N8 C9 N11 120.000 3.000
GAH N10 C9 N11 120.000 3.000
GAH C9 N10 H102 120.000 3.000
GAH C9 N10 H101 120.000 3.000
GAH H102 N10 H101 120.000 3.000
GAH C9 N11 H11 120.000 3.000
GAH C3 C2 H21 109.470 3.000
GAH C3 C2 H22 109.470 3.000
GAH C3 C2 C1 111.000 3.000
GAH H21 C2 H22 107.900 3.000
GAH H21 C2 C1 109.470 3.000
GAH H22 C2 C1 109.470 3.000
GAH C2 C1 H12 109.470 3.000
GAH C2 C1 H11A 109.470 3.000
GAH C2 C1 C6 111.000 3.000
GAH H12 C1 H11A 107.900 3.000
GAH H12 C1 C6 109.470 3.000
GAH H11A C1 C6 109.470 3.000
GAH C12 N14 H14 120.000 3.000
GAH C12 N14 C15 121.500 3.000
GAH H14 N14 C15 118.500 3.000
GAH N14 C15 H15 108.550 3.000
GAH N14 C15 C16 110.000 3.000
GAH N14 C15 C17 111.600 3.000
GAH H15 C15 C16 108.340 3.000
GAH H15 C15 C17 108.810 3.000
GAH C16 C15 C17 109.470 3.000
GAH C15 C16 H161 109.470 3.000
GAH C15 C16 H162 109.470 3.000
GAH C15 C16 C18 111.000 3.000
GAH H161 C16 H162 107.900 3.000
GAH H161 C16 C18 109.470 3.000
GAH H162 C16 C18 109.470 3.000
GAH C16 C18 H18 108.340 3.000
GAH C16 C18 C19 109.470 3.000
GAH C16 C18 C23 109.470 3.000
GAH H18 C18 C19 108.340 3.000
GAH H18 C18 C23 108.340 3.000
GAH C19 C18 C23 109.470 3.000
GAH C18 C19 H191 109.470 3.000
GAH C18 C19 H192 109.470 3.000
GAH C18 C19 C20 111.000 3.000
GAH H191 C19 H192 107.900 3.000
GAH H191 C19 C20 109.470 3.000
GAH H192 C19 C20 109.470 3.000
GAH C19 C20 H201 109.470 3.000
GAH C19 C20 H202 109.470 3.000
GAH C19 C20 C21 111.000 3.000
GAH H201 C20 H202 107.900 3.000
GAH H201 C20 C21 109.470 3.000
GAH H202 C20 C21 109.470 3.000
GAH C20 C21 H211 109.470 3.000
GAH C20 C21 H212 109.470 3.000
GAH C20 C21 C22 111.000 3.000
GAH H211 C21 H212 107.900 3.000
GAH H211 C21 C22 109.470 3.000
GAH H212 C21 C22 109.470 3.000
GAH C21 C22 H221 109.470 3.000
GAH C21 C22 H222 109.470 3.000
GAH C21 C22 C23 111.000 3.000
GAH H221 C22 H222 107.900 3.000
GAH H221 C22 C23 109.470 3.000
GAH H222 C22 C23 109.470 3.000
GAH C22 C23 H232 109.470 3.000
GAH C22 C23 H231 109.470 3.000
GAH C22 C23 C18 111.000 3.000
GAH H232 C23 H231 107.900 3.000
GAH H232 C23 C18 109.470 3.000
GAH H231 C23 C18 109.470 3.000
GAH C15 C17 O24 120.500 3.000
GAH C15 C17 N25 116.500 3.000
GAH O24 C17 N25 123.000 3.000
GAH C17 N25 C26 127.000 3.000
GAH C17 N25 C28 121.000 3.000
GAH C26 N25 C28 112.000 3.000
GAH N25 C26 H261 109.470 3.000
GAH N25 C26 H262 109.470 3.000
GAH N25 C26 C27 105.000 3.000
GAH H261 C26 H262 107.900 3.000
GAH H261 C26 C27 109.470 3.000
GAH H262 C26 C27 109.470 3.000
GAH C26 C27 H272 109.470 3.000
GAH C26 C27 H271 109.470 3.000
GAH C26 C27 C28 111.000 3.000
GAH H272 C27 H271 107.900 3.000
GAH H272 C27 C28 109.470 3.000
GAH H271 C27 C28 109.470 3.000
GAH N25 C28 H28 109.470 3.000
GAH N25 C28 C29 111.600 3.000
GAH N25 C28 C27 105.000 3.000
GAH H28 C28 C29 108.810 3.000
GAH H28 C28 C27 108.340 3.000
GAH C29 C28 C27 109.470 3.000
GAH C28 C29 O30 120.500 3.000
GAH C28 C29 N31 116.500 3.000
GAH O30 C29 N31 123.000 3.000
GAH C29 N31 H31 120.000 3.000
GAH C29 N31 C32 121.500 3.000
GAH H31 N31 C32 118.500 3.000
GAH N31 C32 H32 108.550 3.000
GAH N31 C32 C33 110.000 3.000
GAH N31 C32 C41 111.600 3.000
GAH H32 C32 C33 108.340 3.000
GAH H32 C32 C41 108.810 3.000
GAH C33 C32 C41 109.470 3.000
GAH C32 C33 H331 109.470 3.000
GAH C32 C33 H332 109.470 3.000
GAH C32 C33 C34 109.470 3.000
GAH H331 C33 H332 107.900 3.000
GAH H331 C33 C34 109.470 3.000
GAH H332 C33 C34 109.470 3.000
GAH C33 C34 C35 120.000 3.000
GAH C33 C34 C39 120.000 3.000
GAH C35 C34 C39 120.000 3.000
GAH C34 C35 H35 120.000 3.000
GAH C34 C35 C36 120.000 3.000
GAH H35 C35 C36 120.000 3.000
GAH C35 C36 H36 120.000 3.000
GAH C35 C36 C37 120.000 3.000
GAH H36 C36 C37 120.000 3.000
GAH C36 C37 O40 120.000 3.000
GAH C36 C37 C38 120.000 3.000
GAH O40 C37 C38 120.000 3.000
GAH C37 O40 H40 109.470 3.000
GAH C37 C38 H38 120.000 3.000
GAH C37 C38 C39 120.000 3.000
GAH H38 C38 C39 120.000 3.000
GAH C38 C39 H39 120.000 3.000
GAH C38 C39 C34 120.000 3.000
GAH H39 C39 C34 120.000 3.000
GAH C32 C41 O42 120.500 3.000
GAH C32 C41 N43 116.500 3.000
GAH O42 C41 N43 123.000 3.000
GAH C41 N43 H43 120.000 3.000
GAH C41 N43 C44 121.500 3.000
GAH H43 N43 C44 118.500 3.000
GAH N43 C44 H44 108.550 3.000
GAH N43 C44 C45 111.600 3.000
GAH N43 C44 C48 110.000 3.000
GAH H44 C44 C45 108.810 3.000
GAH H44 C44 C48 108.340 3.000
GAH C45 C44 C48 109.470 3.000
GAH C44 C45 O46 120.500 3.000
GAH C44 C45 N47 120.000 3.000
GAH O46 C45 N47 123.000 3.000
GAH C45 N47 H472 120.000 3.000
GAH C45 N47 H471 120.000 3.000
GAH H472 N47 H471 120.000 3.000
GAH C44 C48 H481 109.470 3.000
GAH C44 C48 H482 109.470 3.000
GAH C44 C48 C49 111.000 3.000
GAH H481 C48 H482 107.900 3.000
GAH H481 C48 C49 109.470 3.000
GAH H482 C48 C49 109.470 3.000
GAH C48 C49 H491 109.470 3.000
GAH C48 C49 H492 109.470 3.000
GAH C48 C49 C50 111.000 3.000
GAH H491 C49 H492 107.900 3.000
GAH H491 C49 C50 109.470 3.000
GAH H492 C49 C50 109.470 3.000
GAH C49 C50 H501 109.470 3.000
GAH C49 C50 H502 109.470 3.000
GAH C49 C50 C51 111.000 3.000
GAH H501 C50 H502 107.900 3.000
GAH H501 C50 C51 109.470 3.000
GAH H502 C50 C51 109.470 3.000
GAH C50 C51 H511 109.470 3.000
GAH C50 C51 H512 109.470 3.000
GAH C50 C51 N52 112.000 3.000
GAH H511 C51 H512 107.900 3.000
GAH H511 C51 N52 109.470 3.000
GAH H512 C51 N52 109.470 3.000
GAH C51 N52 H52 118.500 3.000
GAH C51 N52 C53 121.500 3.000
GAH H52 N52 C53 120.000 3.000
GAH N52 C53 N54 120.000 3.000
GAH N52 C53 N55 120.000 3.000
GAH N54 C53 N55 120.000 3.000
GAH C53 N54 H542 120.000 3.000
GAH C53 N54 H541 120.000 3.000
GAH H542 N54 H541 120.000 3.000
GAH C53 N55 H55 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
GAH var_1 O13 C12 C3 C2 120.025 20.000 3
GAH var_2 C12 C3 C4 C5 180.000 20.000 3
GAH var_3 C3 C4 C5 C6 -60.000 20.000 3
GAH var_4 C4 C5 C6 C7 180.000 20.000 3
GAH var_5 C5 C6 C7 N8 174.970 20.000 3
GAH var_6 C6 C7 N8 C9 -179.988 20.000 3
GAH CONST_1 C7 N8 C9 N11 180.000 0.000 0
GAH CONST_2 N8 C9 N10 H101 180.000 0.000 0
GAH CONST_3 N8 C9 N11 H11 180.000 0.000 0
GAH var_7 C12 C3 C2 C1 180.000 20.000 3
GAH var_8 C3 C2 C1 C6 60.000 20.000 3
GAH var_9 C2 C1 C6 C5 -60.000 20.000 3
GAH CONST_4 O13 C12 N14 C15 0.000 0.000 0
GAH var_10 C12 N14 C15 C17 155.384 20.000 3
GAH var_11 N14 C15 C16 C18 -52.441 20.000 3
GAH var_12 C15 C16 C18 C19 -71.972 20.000 3
GAH var_13 C16 C18 C23 C22 180.000 20.000 3
GAH var_14 C16 C18 C19 C20 180.000 20.000 3
GAH var_15 C18 C19 C20 C21 60.000 20.000 3
GAH var_16 C19 C20 C21 C22 -60.000 20.000 3
GAH var_17 C20 C21 C22 C23 60.000 20.000 3
GAH var_18 C21 C22 C23 C18 -60.000 20.000 3
GAH var_19 N14 C15 C17 N25 -176.956 20.000 3
GAH CONST_5 C15 C17 N25 C28 180.000 0.000 0
GAH var_20 C17 N25 C26 C27 -155.380 20.000 1
GAH var_21 N25 C26 C27 C28 -23.636 20.000 3
GAH var_22 C17 N25 C28 C29 -90.252 20.000 3
GAH var_23 N25 C28 C27 C26 23.693 20.000 3
GAH var_24 N25 C28 C29 N31 -177.956 20.000 3
GAH CONST_6 C28 C29 N31 C32 180.000 0.000 0
GAH var_25 C29 N31 C32 C41 154.964 20.000 3
GAH var_26 N31 C32 C33 C34 64.996 20.000 3
GAH var_27 C32 C33 C34 C35 -90.252 20.000 2
GAH CONST_7 C33 C34 C39 C38 180.000 0.000 0
GAH CONST_8 C33 C34 C35 C36 180.000 0.000 0
GAH CONST_9 C34 C35 C36 C37 0.000 0.000 0
GAH CONST_10 C35 C36 C37 C38 0.000 0.000 0
GAH var_28 C36 C37 O40 H40 -89.960 20.000 1
GAH CONST_11 C36 C37 C38 C39 0.000 0.000 0
GAH CONST_12 C37 C38 C39 C34 0.000 0.000 0
GAH var_29 N31 C32 C41 N43 179.944 20.000 3
GAH CONST_13 C32 C41 N43 C44 180.000 0.000 0
GAH var_30 C41 N43 C44 C48 155.045 20.000 3
GAH var_31 N43 C44 C45 N47 179.979 20.000 3
GAH CONST_14 C44 C45 N47 H471 0.000 0.000 0
GAH var_32 N43 C44 C48 C49 -64.963 20.000 3
GAH var_33 C44 C48 C49 C50 180.000 20.000 3
GAH var_34 C48 C49 C50 C51 179.968 20.000 3
GAH var_35 C49 C50 C51 N52 -179.995 20.000 3
GAH var_36 C50 C51 N52 C53 -179.959 20.000 3
GAH CONST_15 C51 N52 C53 N55 180.000 0.000 0
GAH CONST_16 N52 C53 N54 H541 0.000 0.000 0
GAH CONST_17 N52 C53 N55 H55 180.000 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
GAH chir_01 C6 C1 C7 C5 negativ
GAH chir_02 C3 C4 C12 C2 positiv
GAH chir_03 C15 N14 C17 C16 negativ
GAH chir_04 C28 N25 C29 C27 positiv
GAH chir_05 C32 N31 C41 C33 negativ
GAH chir_06 C44 N43 C48 C45 negativ
GAH chir_07 C18 C16 C23 C19 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
GAH plan-1 N8 0.020
GAH plan-1 C7 0.020
GAH plan-1 C9 0.020
GAH plan-1 HN8 0.020
GAH plan-2 C9 0.020
GAH plan-2 N8 0.020
GAH plan-2 N11 0.020
GAH plan-2 N10 0.020
GAH plan-2 H11 0.020
GAH plan-2 HN8 0.020
GAH plan-2 H102 0.020
GAH plan-2 H101 0.020
GAH plan-3 N10 0.020
GAH plan-3 C9 0.020
GAH plan-3 H101 0.020
GAH plan-3 H102 0.020
GAH plan-4 C12 0.020
GAH plan-4 C3 0.020
GAH plan-4 N14 0.020
GAH plan-4 O13 0.020
GAH plan-4 H14 0.020
GAH plan-5 N14 0.020
GAH plan-5 C12 0.020
GAH plan-5 C15 0.020
GAH plan-5 H14 0.020
GAH plan-6 C17 0.020
GAH plan-6 C15 0.020
GAH plan-6 N25 0.020
GAH plan-6 O24 0.020
GAH plan-7 N25 0.020
GAH plan-7 C17 0.020
GAH plan-7 C28 0.020
GAH plan-7 C26 0.020
GAH plan-8 C29 0.020
GAH plan-8 C28 0.020
GAH plan-8 N31 0.020
GAH plan-8 O30 0.020
GAH plan-8 H31 0.020
GAH plan-9 N31 0.020
GAH plan-9 C29 0.020
GAH plan-9 C32 0.020
GAH plan-9 H31 0.020
GAH plan-10 C41 0.020
GAH plan-10 C32 0.020
GAH plan-10 N43 0.020
GAH plan-10 O42 0.020
GAH plan-10 H43 0.020
GAH plan-11 N43 0.020
GAH plan-11 C41 0.020
GAH plan-11 C44 0.020
GAH plan-11 H43 0.020
GAH plan-12 N52 0.020
GAH plan-12 C51 0.020
GAH plan-12 C53 0.020
GAH plan-12 H52 0.020
GAH plan-13 C53 0.020
GAH plan-13 N52 0.020
GAH plan-13 N55 0.020
GAH plan-13 N54 0.020
GAH plan-13 H55 0.020
GAH plan-13 H52 0.020
GAH plan-13 H542 0.020
GAH plan-13 H541 0.020
GAH plan-14 N54 0.020
GAH plan-14 C53 0.020
GAH plan-14 H541 0.020
GAH plan-14 H542 0.020
GAH plan-15 C45 0.020
GAH plan-15 C44 0.020
GAH plan-15 N47 0.020
GAH plan-15 O46 0.020
GAH plan-15 H472 0.020
GAH plan-15 H471 0.020
GAH plan-16 N47 0.020
GAH plan-16 C45 0.020
GAH plan-16 H471 0.020
GAH plan-16 H472 0.020
GAH plan-17 C34 0.020
GAH plan-17 C33 0.020
GAH plan-17 C39 0.020
GAH plan-17 C35 0.020
GAH plan-17 C38 0.020
GAH plan-17 C37 0.020
GAH plan-17 C36 0.020
GAH plan-17 H39 0.020
GAH plan-17 H38 0.020
GAH plan-17 O40 0.020
GAH plan-17 H36 0.020
GAH plan-17 H35 0.020
# ------------------------------------------------------
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