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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
GGV GGV '. ' non-polymer 126 63 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GGV
#
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
GGV O42 O O 0.000 0.000 0.000 0.000
GGV C41 C CR5 0.000 -0.603 0.417 0.973
GGV N29 N NR5 0.000 -0.049 0.980 2.065
GGV C30 C CH2 0.000 1.382 1.199 2.289
GGV H30 H H 0.000 1.521 2.078 2.921
GGV H30A H H 0.000 1.880 1.359 1.330
GGV C31 C CR6 0.000 1.975 -0.010 2.969
GGV N36 N NRD6 0.000 1.915 -0.113 4.282
GGV C35 C CR6 0.000 2.414 -1.153 4.919
GGV C37 C CT 0.000 2.314 -1.226 6.422
GGV O40 O OH1 0.000 3.627 -1.287 6.983
GGV HO40 H H 0.000 4.082 -2.073 6.652
GGV C39 C CH3 0.000 1.530 -2.477 6.821
GGV H39B H H 0.000 1.459 -2.528 7.876
GGV H39A H H 0.000 0.557 -2.432 6.404
GGV H39 H H 0.000 2.029 -3.338 6.458
GGV C38 C CH3 0.000 1.592 0.018 6.944
GGV H38B H H 0.000 1.522 -0.031 8.000
GGV H38A H H 0.000 2.135 0.885 6.668
GGV H38 H H 0.000 0.619 0.064 6.528
GGV C34 C CR16 0.000 3.032 -2.177 4.226
GGV H34 H H 0.000 3.445 -3.027 4.755
GGV C33 C CR16 0.000 3.118 -2.101 2.845
GGV H33 H H 0.000 3.597 -2.888 2.275
GGV C32 C CR16 0.000 2.578 -0.993 2.209
GGV H32 H H 0.000 2.627 -0.901 1.131
GGV C28 C CR15 0.000 -1.071 1.311 2.942
GGV H28 H H 0.000 -0.952 1.777 3.912
GGV C27 C CR15 0.000 -2.222 0.957 2.381
GGV H27 H H 0.000 -3.207 1.082 2.814
GGV N26 N NR5 0.000 -1.939 0.398 1.144
GGV C25 C CH1 0.000 -2.921 -0.128 0.191
GGV H25 H H 0.000 -2.414 -0.397 -0.746
GGV C43 C CT 0.000 -3.592 -1.369 0.783
GGV C46 C CH3 0.000 -4.407 -0.970 2.015
GGV H46B H H 0.000 -4.883 -1.826 2.419
GGV H46A H H 0.000 -3.764 -0.548 2.745
GGV H46 H H 0.000 -5.141 -0.257 1.739
GGV C45 C CH3 0.000 -2.521 -2.383 1.187
GGV H45B H H 0.000 -2.984 -3.243 1.597
GGV H45A H H 0.000 -1.956 -2.660 0.335
GGV H45 H H 0.000 -1.878 -1.951 1.911
GGV C44 C CH3 0.000 -4.519 -1.994 -0.261
GGV H44B H H 0.000 -4.996 -2.845 0.154
GGV H44A H H 0.000 -5.252 -1.287 -0.553
GGV H44 H H 0.000 -3.953 -2.285 -1.108
GGV C23 C C 0.000 -3.964 0.924 -0.085
GGV O24 O O 0.000 -3.963 1.961 0.545
GGV N22 N NH1 0.000 -4.899 0.714 -1.032
GGV HN22 H H 0.000 -4.876 -0.131 -1.586
GGV C14 C CH1 0.000 -5.950 1.709 -1.259
GGV H14 H H 0.000 -6.229 2.171 -0.302
GGV C15 C CH2 0.000 -5.435 2.786 -2.216
GGV H15 H H 0.000 -6.245 3.477 -2.456
GGV H15A H H 0.000 -5.076 2.315 -3.134
GGV C16 C CR6 0.000 -4.306 3.540 -1.561
GGV C21 C CR16 0.000 -4.573 4.669 -0.810
GGV H21 H H 0.000 -5.594 5.013 -0.694
GGV C20 C CR16 0.000 -3.538 5.358 -0.206
GGV H20 H H 0.000 -3.748 6.239 0.388
GGV C19 C CR16 0.000 -2.235 4.924 -0.361
GGV H19 H H 0.000 -1.424 5.466 0.109
GGV C18 C CR16 0.000 -1.968 3.797 -1.116
GGV H18 H H 0.000 -0.947 3.456 -1.237
GGV C17 C CR16 0.000 -3.003 3.106 -1.716
GGV H17 H H 0.000 -2.793 2.224 -2.309
GGV C12 C CH1 0.000 -7.174 1.027 -1.873
GGV H12 H H 0.000 -7.963 1.773 -2.043
GGV O13 O OH1 0.000 -6.811 0.424 -3.117
GGV HO13 H H 0.000 -6.118 -0.232 -2.966
GGV C11 C CH2 0.000 -7.691 -0.051 -0.916
GGV H11 H H 0.000 -7.882 0.393 0.063
GGV H11A H H 0.000 -6.940 -0.838 -0.817
GGV C10 C CH1 0.000 -8.986 -0.647 -1.470
GGV H10 H H 0.000 -8.812 -1.014 -2.492
GGV N9 N NH1 0.000 -10.028 0.383 -1.492
GGV HN9 H H 0.000 -10.461 0.645 -2.366
GGV C7 C C 0.000 -10.408 0.980 -0.346
GGV O8 O O 0.000 -9.828 0.732 0.690
GGV C6 C CH1 0.000 -11.557 1.956 -0.349
GGV H6 H H 0.000 -12.304 1.639 -1.090
GGV C60 C CT 0.000 -11.040 3.350 -0.710
GGV C63 C CH3 0.000 -12.183 4.361 -0.605
GGV H63B H H 0.000 -11.827 5.327 -0.855
GGV H63A H H 0.000 -12.960 4.089 -1.272
GGV H63 H H 0.000 -12.558 4.370 0.386
GGV C62 C CH3 0.000 -10.500 3.338 -2.143
GGV H62B H H 0.000 -10.070 4.280 -2.367
GGV H62A H H 0.000 -9.763 2.583 -2.238
GGV H62 H H 0.000 -11.292 3.143 -2.819
GGV C61 C CH3 0.000 -9.919 3.743 0.253
GGV H61B H H 0.000 -9.559 4.708 0.004
GGV H61A H H 0.000 -10.291 3.752 1.245
GGV H61 H H 0.000 -9.127 3.043 0.181
GGV N N NH1 0.000 -12.172 1.992 0.980
GGV HN H H 0.000 -11.630 1.739 1.794
GGV C3 C C 0.000 -13.460 2.363 1.116
GGV O4 O O 0.000 -14.111 2.669 0.137
GGV O O O2 0.000 -14.025 2.397 2.338
GGV C C CH3 0.000 -15.416 2.807 2.410
GGV HB H H 0.000 -16.016 2.143 1.839
GGV HA H H 0.000 -15.743 2.792 3.419
GGV H H H 0.000 -15.521 3.790 2.024
GGV C47 C CH2 0.000 -9.435 -1.809 -0.581
GGV H47 H H 0.000 -9.691 -1.430 0.410
GGV H47A H H 0.000 -8.623 -2.534 -0.494
GGV C48 C CR6 0.000 -10.641 -2.473 -1.193
GGV C53 C CR16 0.000 -11.911 -2.038 -0.862
GGV H53 H H 0.000 -12.037 -1.223 -0.160
GGV C52 C CR16 0.000 -13.019 -2.640 -1.423
GGV H52 H H 0.000 -14.013 -2.293 -1.169
GGV C51 C CR6 0.000 -12.856 -3.696 -2.317
GGV C50 C CR16 0.000 -11.573 -4.134 -2.644
GGV H50 H H 0.000 -11.441 -4.955 -3.339
GGV C49 C CR16 0.000 -10.474 -3.521 -2.081
GGV H49 H H 0.000 -9.477 -3.860 -2.334
GGV C54 C CR6 0.000 -14.043 -4.351 -2.920
GGV N59 N NRD6 0.000 -13.878 -5.352 -3.775
GGV C58 C CR16 0.000 -14.905 -5.963 -4.329
GGV H58 H H 0.000 -14.733 -6.781 -5.016
GGV C57 C CR16 0.000 -16.201 -5.573 -4.044
GGV H57 H H 0.000 -17.039 -6.079 -4.508
GGV C56 C CR16 0.000 -16.418 -4.527 -3.158
GGV H56 H H 0.000 -17.423 -4.204 -2.919
GGV C55 C CR16 0.000 -15.320 -3.906 -2.587
GGV H55 H H 0.000 -15.453 -3.086 -1.892
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
GGV O42 n/a C41 START
GGV C41 O42 N26 .
GGV N29 C41 C28 .
GGV C30 N29 C31 .
GGV H30 C30 . .
GGV H30A C30 . .
GGV C31 C30 N36 .
GGV N36 C31 C35 .
GGV C35 N36 C34 .
GGV C37 C35 C38 .
GGV O40 C37 HO40 .
GGV HO40 O40 . .
GGV C39 C37 H39 .
GGV H39B C39 . .
GGV H39A C39 . .
GGV H39 C39 . .
GGV C38 C37 H38 .
GGV H38B C38 . .
GGV H38A C38 . .
GGV H38 C38 . .
GGV C34 C35 C33 .
GGV H34 C34 . .
GGV C33 C34 C32 .
GGV H33 C33 . .
GGV C32 C33 H32 .
GGV H32 C32 . .
GGV C28 N29 C27 .
GGV H28 C28 . .
GGV C27 C28 H27 .
GGV H27 C27 . .
GGV N26 C41 C25 .
GGV C25 N26 C23 .
GGV H25 C25 . .
GGV C43 C25 C44 .
GGV C46 C43 H46 .
GGV H46B C46 . .
GGV H46A C46 . .
GGV H46 C46 . .
GGV C45 C43 H45 .
GGV H45B C45 . .
GGV H45A C45 . .
GGV H45 C45 . .
GGV C44 C43 H44 .
GGV H44B C44 . .
GGV H44A C44 . .
GGV H44 C44 . .
GGV C23 C25 N22 .
GGV O24 C23 . .
GGV N22 C23 C14 .
GGV HN22 N22 . .
GGV C14 N22 C12 .
GGV H14 C14 . .
GGV C15 C14 C16 .
GGV H15 C15 . .
GGV H15A C15 . .
GGV C16 C15 C21 .
GGV C21 C16 C20 .
GGV H21 C21 . .
GGV C20 C21 C19 .
GGV H20 C20 . .
GGV C19 C20 C18 .
GGV H19 C19 . .
GGV C18 C19 C17 .
GGV H18 C18 . .
GGV C17 C18 H17 .
GGV H17 C17 . .
GGV C12 C14 C11 .
GGV H12 C12 . .
GGV O13 C12 HO13 .
GGV HO13 O13 . .
GGV C11 C12 C10 .
GGV H11 C11 . .
GGV H11A C11 . .
GGV C10 C11 C47 .
GGV H10 C10 . .
GGV N9 C10 C7 .
GGV HN9 N9 . .
GGV C7 N9 C6 .
GGV O8 C7 . .
GGV C6 C7 N .
GGV H6 C6 . .
GGV C60 C6 C61 .
GGV C63 C60 H63 .
GGV H63B C63 . .
GGV H63A C63 . .
GGV H63 C63 . .
GGV C62 C60 H62 .
GGV H62B C62 . .
GGV H62A C62 . .
GGV H62 C62 . .
GGV C61 C60 H61 .
GGV H61B C61 . .
GGV H61A C61 . .
GGV H61 C61 . .
GGV N C6 C3 .
GGV HN N . .
GGV C3 N O .
GGV O4 C3 . .
GGV O C3 C .
GGV C O H .
GGV HB C . .
GGV HA C . .
GGV H C . .
GGV C47 C10 C48 .
GGV H47 C47 . .
GGV H47A C47 . .
GGV C48 C47 C53 .
GGV C53 C48 C52 .
GGV H53 C53 . .
GGV C52 C53 C51 .
GGV H52 C52 . .
GGV C51 C52 C54 .
GGV C50 C51 C49 .
GGV H50 C50 . .
GGV C49 C50 H49 .
GGV H49 C49 . .
GGV C54 C51 N59 .
GGV N59 C54 C58 .
GGV C58 N59 C57 .
GGV H58 C58 . .
GGV C57 C58 C56 .
GGV H57 C57 . .
GGV C56 C57 C55 .
GGV H56 C56 . .
GGV C55 C56 H55 .
GGV H55 C55 . END
GGV C16 C17 . ADD
GGV N26 C27 . ADD
GGV C31 C32 . ADD
GGV C48 C49 . ADD
GGV C54 C55 . 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
GGV C O single 1.426 0.020
GGV C3 N single 1.330 0.020
GGV N C6 single 1.450 0.020
GGV O C3 single 1.454 0.020
GGV O4 C3 double 1.220 0.020
GGV C6 C7 single 1.500 0.020
GGV C60 C6 single 1.524 0.020
GGV O8 C7 double 1.220 0.020
GGV C7 N9 single 1.330 0.020
GGV N9 C10 single 1.450 0.020
GGV C10 C11 single 1.524 0.020
GGV C47 C10 single 1.524 0.020
GGV C11 C12 single 1.524 0.020
GGV O13 C12 single 1.432 0.020
GGV C12 C14 single 1.524 0.020
GGV C15 C14 single 1.524 0.020
GGV C14 N22 single 1.450 0.020
GGV C16 C15 single 1.511 0.020
GGV C16 C17 double 1.390 0.020
GGV C21 C16 single 1.390 0.020
GGV C17 C18 single 1.390 0.020
GGV C18 C19 double 1.390 0.020
GGV C19 C20 single 1.390 0.020
GGV C20 C21 double 1.390 0.020
GGV N22 C23 single 1.330 0.020
GGV O24 C23 double 1.220 0.020
GGV C23 C25 single 1.500 0.020
GGV C25 N26 single 1.485 0.020
GGV C43 C25 single 1.524 0.020
GGV N26 C27 single 1.337 0.020
GGV N26 C41 single 1.337 0.020
GGV C27 C28 double 1.380 0.020
GGV C28 N29 single 1.337 0.020
GGV C30 N29 single 1.462 0.020
GGV N29 C41 single 1.337 0.020
GGV C31 C30 single 1.511 0.020
GGV C31 C32 double 1.390 0.020
GGV N36 C31 single 1.350 0.020
GGV C32 C33 single 1.390 0.020
GGV C33 C34 double 1.390 0.020
GGV C34 C35 single 1.390 0.020
GGV C35 N36 double 1.350 0.020
GGV C37 C35 single 1.500 0.020
GGV C38 C37 single 1.524 0.020
GGV C39 C37 single 1.524 0.020
GGV O40 C37 single 1.432 0.020
GGV C41 O42 double 1.285 0.020
GGV C44 C43 single 1.524 0.020
GGV C45 C43 single 1.524 0.020
GGV C46 C43 single 1.524 0.020
GGV C48 C47 single 1.511 0.020
GGV C48 C49 double 1.390 0.020
GGV C53 C48 single 1.390 0.020
GGV C49 C50 single 1.390 0.020
GGV C50 C51 double 1.390 0.020
GGV C51 C52 single 1.390 0.020
GGV C54 C51 single 1.487 0.020
GGV C52 C53 double 1.390 0.020
GGV C54 C55 double 1.390 0.020
GGV N59 C54 single 1.350 0.020
GGV C55 C56 single 1.390 0.020
GGV C56 C57 double 1.390 0.020
GGV C57 C58 single 1.390 0.020
GGV C58 N59 double 1.337 0.020
GGV C61 C60 single 1.524 0.020
GGV C62 C60 single 1.524 0.020
GGV C63 C60 single 1.524 0.020
GGV H C single 1.059 0.020
GGV HA C single 1.059 0.020
GGV HB C single 1.059 0.020
GGV HN N single 1.010 0.020
GGV H6 C6 single 1.099 0.020
GGV HN9 N9 single 1.010 0.020
GGV H10 C10 single 1.099 0.020
GGV H11 C11 single 1.092 0.020
GGV H11A C11 single 1.092 0.020
GGV H12 C12 single 1.099 0.020
GGV HO13 O13 single 0.967 0.020
GGV H14 C14 single 1.099 0.020
GGV H15 C15 single 1.092 0.020
GGV H15A C15 single 1.092 0.020
GGV H17 C17 single 1.083 0.020
GGV H18 C18 single 1.083 0.020
GGV H19 C19 single 1.083 0.020
GGV H20 C20 single 1.083 0.020
GGV H21 C21 single 1.083 0.020
GGV HN22 N22 single 1.010 0.020
GGV H25 C25 single 1.099 0.020
GGV H27 C27 single 1.083 0.020
GGV H28 C28 single 1.083 0.020
GGV H30 C30 single 1.092 0.020
GGV H30A C30 single 1.092 0.020
GGV H32 C32 single 1.083 0.020
GGV H33 C33 single 1.083 0.020
GGV H34 C34 single 1.083 0.020
GGV H38 C38 single 1.059 0.020
GGV H38A C38 single 1.059 0.020
GGV H38B C38 single 1.059 0.020
GGV H39 C39 single 1.059 0.020
GGV H39A C39 single 1.059 0.020
GGV H39B C39 single 1.059 0.020
GGV HO40 O40 single 0.967 0.020
GGV H44 C44 single 1.059 0.020
GGV H44A C44 single 1.059 0.020
GGV H44B C44 single 1.059 0.020
GGV H45 C45 single 1.059 0.020
GGV H45A C45 single 1.059 0.020
GGV H45B C45 single 1.059 0.020
GGV H46 C46 single 1.059 0.020
GGV H46A C46 single 1.059 0.020
GGV H46B C46 single 1.059 0.020
GGV H47 C47 single 1.092 0.020
GGV H47A C47 single 1.092 0.020
GGV H49 C49 single 1.083 0.020
GGV H50 C50 single 1.083 0.020
GGV H52 C52 single 1.083 0.020
GGV H53 C53 single 1.083 0.020
GGV H55 C55 single 1.083 0.020
GGV H56 C56 single 1.083 0.020
GGV H57 C57 single 1.083 0.020
GGV H58 C58 single 1.083 0.020
GGV H61 C61 single 1.059 0.020
GGV H61A C61 single 1.059 0.020
GGV H61B C61 single 1.059 0.020
GGV H62 C62 single 1.059 0.020
GGV H62A C62 single 1.059 0.020
GGV H62B C62 single 1.059 0.020
GGV H63 C63 single 1.059 0.020
GGV H63A C63 single 1.059 0.020
GGV H63B C63 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
GGV O42 C41 N29 108.000 3.000
GGV O42 C41 N26 108.000 3.000
GGV N29 C41 N26 108.000 3.000
GGV C41 N29 C30 126.000 3.000
GGV C41 N29 C28 108.000 3.000
GGV C30 N29 C28 126.000 3.000
GGV N29 C30 H30 109.500 3.000
GGV N29 C30 H30A 109.500 3.000
GGV N29 C30 C31 109.500 3.000
GGV H30 C30 H30A 107.900 3.000
GGV H30 C30 C31 109.470 3.000
GGV H30A C30 C31 109.470 3.000
GGV C30 C31 N36 120.000 3.000
GGV C30 C31 C32 120.000 3.000
GGV N36 C31 C32 120.000 3.000
GGV C31 N36 C35 120.000 3.000
GGV N36 C35 C37 120.000 3.000
GGV N36 C35 C34 120.000 3.000
GGV C37 C35 C34 120.000 3.000
GGV C35 C37 O40 109.500 3.000
GGV C35 C37 C39 109.500 3.000
GGV C35 C37 C38 109.500 3.000
GGV O40 C37 C39 109.470 3.000
GGV O40 C37 C38 109.470 3.000
GGV C39 C37 C38 111.000 3.000
GGV C37 O40 HO40 109.470 3.000
GGV C37 C39 H39B 109.470 3.000
GGV C37 C39 H39A 109.470 3.000
GGV C37 C39 H39 109.470 3.000
GGV H39B C39 H39A 109.470 3.000
GGV H39B C39 H39 109.470 3.000
GGV H39A C39 H39 109.470 3.000
GGV C37 C38 H38B 109.470 3.000
GGV C37 C38 H38A 109.470 3.000
GGV C37 C38 H38 109.470 3.000
GGV H38B C38 H38A 109.470 3.000
GGV H38B C38 H38 109.470 3.000
GGV H38A C38 H38 109.470 3.000
GGV C35 C34 H34 120.000 3.000
GGV C35 C34 C33 120.000 3.000
GGV H34 C34 C33 120.000 3.000
GGV C34 C33 H33 120.000 3.000
GGV C34 C33 C32 120.000 3.000
GGV H33 C33 C32 120.000 3.000
GGV C33 C32 H32 120.000 3.000
GGV C33 C32 C31 120.000 3.000
GGV H32 C32 C31 120.000 3.000
GGV N29 C28 H28 126.000 3.000
GGV N29 C28 C27 108.000 3.000
GGV H28 C28 C27 126.000 3.000
GGV C28 C27 H27 126.000 3.000
GGV C28 C27 N26 108.000 3.000
GGV H27 C27 N26 126.000 3.000
GGV C41 N26 C25 126.000 3.000
GGV C41 N26 C27 108.000 3.000
GGV C25 N26 C27 126.000 3.000
GGV N26 C25 H25 109.470 3.000
GGV N26 C25 C43 109.500 3.000
GGV N26 C25 C23 109.500 3.000
GGV H25 C25 C43 108.340 3.000
GGV H25 C25 C23 108.810 3.000
GGV C43 C25 C23 109.470 3.000
GGV C25 C43 C46 111.000 3.000
GGV C25 C43 C45 111.000 3.000
GGV C25 C43 C44 111.000 3.000
GGV C46 C43 C45 111.000 3.000
GGV C46 C43 C44 111.000 3.000
GGV C45 C43 C44 111.000 3.000
GGV C43 C46 H46B 109.470 3.000
GGV C43 C46 H46A 109.470 3.000
GGV C43 C46 H46 109.470 3.000
GGV H46B C46 H46A 109.470 3.000
GGV H46B C46 H46 109.470 3.000
GGV H46A C46 H46 109.470 3.000
GGV C43 C45 H45B 109.470 3.000
GGV C43 C45 H45A 109.470 3.000
GGV C43 C45 H45 109.470 3.000
GGV H45B C45 H45A 109.470 3.000
GGV H45B C45 H45 109.470 3.000
GGV H45A C45 H45 109.470 3.000
GGV C43 C44 H44B 109.470 3.000
GGV C43 C44 H44A 109.470 3.000
GGV C43 C44 H44 109.470 3.000
GGV H44B C44 H44A 109.470 3.000
GGV H44B C44 H44 109.470 3.000
GGV H44A C44 H44 109.470 3.000
GGV C25 C23 O24 120.500 3.000
GGV C25 C23 N22 116.500 3.000
GGV O24 C23 N22 123.000 3.000
GGV C23 N22 HN22 120.000 3.000
GGV C23 N22 C14 121.500 3.000
GGV HN22 N22 C14 118.500 3.000
GGV N22 C14 H14 108.550 3.000
GGV N22 C14 C15 110.000 3.000
GGV N22 C14 C12 110.000 3.000
GGV H14 C14 C15 108.340 3.000
GGV H14 C14 C12 108.340 3.000
GGV C15 C14 C12 111.000 3.000
GGV C14 C15 H15 109.470 3.000
GGV C14 C15 H15A 109.470 3.000
GGV C14 C15 C16 109.470 3.000
GGV H15 C15 H15A 107.900 3.000
GGV H15 C15 C16 109.470 3.000
GGV H15A C15 C16 109.470 3.000
GGV C15 C16 C21 120.000 3.000
GGV C15 C16 C17 120.000 3.000
GGV C21 C16 C17 120.000 3.000
GGV C16 C21 H21 120.000 3.000
GGV C16 C21 C20 120.000 3.000
GGV H21 C21 C20 120.000 3.000
GGV C21 C20 H20 120.000 3.000
GGV C21 C20 C19 120.000 3.000
GGV H20 C20 C19 120.000 3.000
GGV C20 C19 H19 120.000 3.000
GGV C20 C19 C18 120.000 3.000
GGV H19 C19 C18 120.000 3.000
GGV C19 C18 H18 120.000 3.000
GGV C19 C18 C17 120.000 3.000
GGV H18 C18 C17 120.000 3.000
GGV C18 C17 H17 120.000 3.000
GGV C18 C17 C16 120.000 3.000
GGV H17 C17 C16 120.000 3.000
GGV C14 C12 H12 108.340 3.000
GGV C14 C12 O13 109.470 3.000
GGV C14 C12 C11 111.000 3.000
GGV H12 C12 O13 109.470 3.000
GGV H12 C12 C11 108.340 3.000
GGV O13 C12 C11 109.470 3.000
GGV C12 O13 HO13 109.470 3.000
GGV C12 C11 H11 109.470 3.000
GGV C12 C11 H11A 109.470 3.000
GGV C12 C11 C10 111.000 3.000
GGV H11 C11 H11A 107.900 3.000
GGV H11 C11 C10 109.470 3.000
GGV H11A C11 C10 109.470 3.000
GGV C11 C10 H10 108.340 3.000
GGV C11 C10 N9 110.000 3.000
GGV C11 C10 C47 109.470 3.000
GGV H10 C10 N9 108.550 3.000
GGV H10 C10 C47 108.340 3.000
GGV N9 C10 C47 110.000 3.000
GGV C10 N9 HN9 118.500 3.000
GGV C10 N9 C7 121.500 3.000
GGV HN9 N9 C7 120.000 3.000
GGV N9 C7 O8 123.000 3.000
GGV N9 C7 C6 116.500 3.000
GGV O8 C7 C6 120.500 3.000
GGV C7 C6 H6 108.810 3.000
GGV C7 C6 C60 109.470 3.000
GGV C7 C6 N 111.600 3.000
GGV H6 C6 C60 108.340 3.000
GGV H6 C6 N 108.550 3.000
GGV C60 C6 N 110.000 3.000
GGV C6 C60 C63 111.000 3.000
GGV C6 C60 C62 111.000 3.000
GGV C6 C60 C61 111.000 3.000
GGV C63 C60 C62 111.000 3.000
GGV C63 C60 C61 111.000 3.000
GGV C62 C60 C61 111.000 3.000
GGV C60 C63 H63B 109.470 3.000
GGV C60 C63 H63A 109.470 3.000
GGV C60 C63 H63 109.470 3.000
GGV H63B C63 H63A 109.470 3.000
GGV H63B C63 H63 109.470 3.000
GGV H63A C63 H63 109.470 3.000
GGV C60 C62 H62B 109.470 3.000
GGV C60 C62 H62A 109.470 3.000
GGV C60 C62 H62 109.470 3.000
GGV H62B C62 H62A 109.470 3.000
GGV H62B C62 H62 109.470 3.000
GGV H62A C62 H62 109.470 3.000
GGV C60 C61 H61B 109.470 3.000
GGV C60 C61 H61A 109.470 3.000
GGV C60 C61 H61 109.470 3.000
GGV H61B C61 H61A 109.470 3.000
GGV H61B C61 H61 109.470 3.000
GGV H61A C61 H61 109.470 3.000
GGV C6 N HN 118.500 3.000
GGV C6 N C3 121.500 3.000
GGV HN N C3 120.000 3.000
GGV N C3 O4 123.000 3.000
GGV N C3 O 118.000 3.000
GGV O4 C3 O 119.000 3.000
GGV C3 O C 120.000 3.000
GGV O C HB 109.470 3.000
GGV O C HA 109.470 3.000
GGV O C H 109.470 3.000
GGV HB C HA 109.470 3.000
GGV HB C H 109.470 3.000
GGV HA C H 109.470 3.000
GGV C10 C47 H47 109.470 3.000
GGV C10 C47 H47A 109.470 3.000
GGV C10 C47 C48 109.470 3.000
GGV H47 C47 H47A 107.900 3.000
GGV H47 C47 C48 109.470 3.000
GGV H47A C47 C48 109.470 3.000
GGV C47 C48 C53 120.000 3.000
GGV C47 C48 C49 120.000 3.000
GGV C53 C48 C49 120.000 3.000
GGV C48 C53 H53 120.000 3.000
GGV C48 C53 C52 120.000 3.000
GGV H53 C53 C52 120.000 3.000
GGV C53 C52 H52 120.000 3.000
GGV C53 C52 C51 120.000 3.000
GGV H52 C52 C51 120.000 3.000
GGV C52 C51 C50 120.000 3.000
GGV C52 C51 C54 120.000 3.000
GGV C50 C51 C54 120.000 3.000
GGV C51 C50 H50 120.000 3.000
GGV C51 C50 C49 120.000 3.000
GGV H50 C50 C49 120.000 3.000
GGV C50 C49 H49 120.000 3.000
GGV C50 C49 C48 120.000 3.000
GGV H49 C49 C48 120.000 3.000
GGV C51 C54 N59 120.000 3.000
GGV C51 C54 C55 120.000 3.000
GGV N59 C54 C55 120.000 3.000
GGV C54 N59 C58 120.000 3.000
GGV N59 C58 H58 120.000 3.000
GGV N59 C58 C57 120.000 3.000
GGV H58 C58 C57 120.000 3.000
GGV C58 C57 H57 120.000 3.000
GGV C58 C57 C56 120.000 3.000
GGV H57 C57 C56 120.000 3.000
GGV C57 C56 H56 120.000 3.000
GGV C57 C56 C55 120.000 3.000
GGV H56 C56 C55 120.000 3.000
GGV C56 C55 H55 120.000 3.000
GGV C56 C55 C54 120.000 3.000
GGV H55 C55 C54 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
GGV CONST_1 O42 C41 N29 C28 180.000 0.000 0
GGV var_1 C41 N29 C30 C31 -89.680 20.000 1
GGV var_2 N29 C30 C31 N36 -85.250 20.000 2
GGV CONST_2 C30 C31 C32 C33 180.000 0.000 0
GGV CONST_3 C30 C31 N36 C35 180.000 0.000 0
GGV CONST_4 C31 N36 C35 C34 0.000 0.000 0
GGV var_3 N36 C35 C37 C38 0.234 20.000 1
GGV var_4 C35 C37 O40 HO40 -59.999 20.000 1
GGV var_5 C35 C37 C39 H39 59.999 20.000 1
GGV var_6 C35 C37 C38 H38 60.016 20.000 1
GGV CONST_5 N36 C35 C34 C33 0.000 0.000 0
GGV CONST_6 C35 C34 C33 C32 0.000 0.000 0
GGV CONST_7 C34 C33 C32 C31 0.000 0.000 0
GGV CONST_8 C41 N29 C28 C27 0.000 0.000 0
GGV CONST_9 N29 C28 C27 N26 0.000 0.000 0
GGV CONST_10 O42 C41 N26 C25 0.000 0.000 0
GGV CONST_11 C41 N26 C27 C28 0.000 0.000 0
GGV var_7 C41 N26 C25 C23 -126.896 20.000 1
GGV var_8 N26 C25 C43 C44 -174.697 20.000 1
GGV var_9 C25 C43 C46 H46 59.269 20.000 1
GGV var_10 C25 C43 C45 H45 59.992 20.000 1
GGV var_11 C25 C43 C44 H44 60.901 20.000 1
GGV var_12 N26 C25 C23 N22 173.572 20.000 3
GGV CONST_12 C25 C23 N22 C14 180.000 0.000 0
GGV var_13 C23 N22 C14 C12 -155.057 20.000 3
GGV var_14 N22 C14 C15 C16 -65.023 20.000 3
GGV var_15 C14 C15 C16 C21 -90.251 20.000 2
GGV CONST_13 C15 C16 C17 C18 180.000 0.000 0
GGV CONST_14 C15 C16 C21 C20 180.000 0.000 0
GGV CONST_15 C16 C21 C20 C19 0.000 0.000 0
GGV CONST_16 C21 C20 C19 C18 0.000 0.000 0
GGV CONST_17 C20 C19 C18 C17 0.000 0.000 0
GGV CONST_18 C19 C18 C17 C16 0.000 0.000 0
GGV var_16 N22 C14 C12 C11 60.018 20.000 3
GGV var_17 C14 C12 O13 HO13 59.951 20.000 1
GGV var_18 C14 C12 C11 C10 174.962 20.000 3
GGV var_19 C12 C11 C10 C47 174.971 20.000 3
GGV var_20 C11 C10 N9 C7 -59.986 20.000 3
GGV CONST_19 C10 N9 C7 C6 180.000 0.000 0
GGV var_21 N9 C7 C6 N 154.158 20.000 3
GGV var_22 C7 C6 C60 C61 -55.417 20.000 1
GGV var_23 C6 C60 C63 H63 60.038 20.000 1
GGV var_24 C6 C60 C62 H62 64.578 20.000 1
GGV var_25 C6 C60 C61 H61 59.951 20.000 1
GGV var_26 C7 C6 N C3 -154.997 20.000 3
GGV CONST_20 C6 N C3 O 180.000 0.000 0
GGV var_27 N C3 O C 179.976 20.000 1
GGV var_28 C3 O C H -60.043 20.000 1
GGV var_29 C11 C10 C47 C48 -175.000 20.000 3
GGV var_30 C10 C47 C48 C53 -90.263 20.000 2
GGV CONST_21 C47 C48 C49 C50 180.000 0.000 0
GGV CONST_22 C47 C48 C53 C52 180.000 0.000 0
GGV CONST_23 C48 C53 C52 C51 0.000 0.000 0
GGV CONST_24 C53 C52 C51 C54 180.000 0.000 0
GGV CONST_25 C52 C51 C50 C49 0.000 0.000 0
GGV CONST_26 C51 C50 C49 C48 0.000 0.000 0
GGV CONST_27 C52 C51 C54 N59 180.000 0.000 0
GGV CONST_28 C51 C54 C55 C56 180.000 0.000 0
GGV CONST_29 C51 C54 N59 C58 180.000 0.000 0
GGV CONST_30 C54 N59 C58 C57 0.000 0.000 0
GGV CONST_31 N59 C58 C57 C56 0.000 0.000 0
GGV CONST_32 C58 C57 C56 C55 0.000 0.000 0
GGV CONST_33 C57 C56 C55 C54 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
GGV chir_01 C6 N C7 C60 positiv
GGV chir_02 C10 N9 C11 C47 negativ
GGV chir_03 C12 C11 O13 C14 positiv
GGV chir_04 C14 C12 C15 N22 positiv
GGV chir_05 C25 C23 N26 C43 negativ
GGV chir_06 C37 C35 C38 C39 negativ
GGV chir_07 C43 C25 C44 C45 negativ
GGV chir_08 C60 C6 C61 C62 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
GGV plan-1 N 0.020
GGV plan-1 C3 0.020
GGV plan-1 C6 0.020
GGV plan-1 HN 0.020
GGV plan-2 C3 0.020
GGV plan-2 N 0.020
GGV plan-2 O 0.020
GGV plan-2 O4 0.020
GGV plan-2 HN 0.020
GGV plan-3 C7 0.020
GGV plan-3 C6 0.020
GGV plan-3 O8 0.020
GGV plan-3 N9 0.020
GGV plan-3 HN9 0.020
GGV plan-4 N9 0.020
GGV plan-4 C7 0.020
GGV plan-4 C10 0.020
GGV plan-4 HN9 0.020
GGV plan-5 C16 0.020
GGV plan-5 C15 0.020
GGV plan-5 C17 0.020
GGV plan-5 C21 0.020
GGV plan-5 C18 0.020
GGV plan-5 C19 0.020
GGV plan-5 C20 0.020
GGV plan-5 H17 0.020
GGV plan-5 H18 0.020
GGV plan-5 H19 0.020
GGV plan-5 H20 0.020
GGV plan-5 H21 0.020
GGV plan-6 N22 0.020
GGV plan-6 C14 0.020
GGV plan-6 C23 0.020
GGV plan-6 HN22 0.020
GGV plan-7 C23 0.020
GGV plan-7 N22 0.020
GGV plan-7 O24 0.020
GGV plan-7 C25 0.020
GGV plan-7 HN22 0.020
GGV plan-8 N26 0.020
GGV plan-8 C25 0.020
GGV plan-8 C27 0.020
GGV plan-8 C41 0.020
GGV plan-8 C28 0.020
GGV plan-8 N29 0.020
GGV plan-8 H27 0.020
GGV plan-8 H28 0.020
GGV plan-8 C30 0.020
GGV plan-8 O42 0.020
GGV plan-9 C31 0.020
GGV plan-9 C30 0.020
GGV plan-9 C32 0.020
GGV plan-9 N36 0.020
GGV plan-9 C33 0.020
GGV plan-9 C34 0.020
GGV plan-9 C35 0.020
GGV plan-9 H32 0.020
GGV plan-9 H33 0.020
GGV plan-9 H34 0.020
GGV plan-9 C37 0.020
GGV plan-10 C48 0.020
GGV plan-10 C47 0.020
GGV plan-10 C49 0.020
GGV plan-10 C53 0.020
GGV plan-10 C50 0.020
GGV plan-10 C51 0.020
GGV plan-10 C52 0.020
GGV plan-10 H49 0.020
GGV plan-10 H50 0.020
GGV plan-10 C54 0.020
GGV plan-10 H52 0.020
GGV plan-10 H53 0.020
GGV plan-11 C54 0.020
GGV plan-11 C51 0.020
GGV plan-11 C55 0.020
GGV plan-11 N59 0.020
GGV plan-11 C56 0.020
GGV plan-11 C57 0.020
GGV plan-11 C58 0.020
GGV plan-11 H55 0.020
GGV plan-11 H56 0.020
GGV plan-11 H57 0.020
GGV plan-11 H58 0.020
# ------------------------------------------------------
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