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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
GP3 GP3 'DIGUANOSINE-5'-TRIPHOSPHATE ' non-polymer 75 51 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GP3
#
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
GP3 O6B O O 0.000 0.000 0.000 0.000
GP3 C6B C CR6 0.000 -0.592 -0.690 0.812
GP3 N1B N NR16 0.000 0.048 -1.669 1.487
GP3 H1B H H 0.000 1.059 -1.841 1.314
GP3 C2B C CR6 0.000 -0.624 -2.433 2.393
GP3 N2B N NH2 0.000 0.053 -3.421 3.063
GP3 H22B H H 0.000 1.038 -3.577 2.886
GP3 H21B H H 0.000 -0.428 -4.002 3.740
GP3 N3B N NRD6 0.000 -1.901 -2.253 2.643
GP3 C4B C CR56 0.000 -2.600 -1.298 2.017
GP3 C5B C CR56 0.000 -1.968 -0.484 1.071
GP3 N7B N NRD5 0.000 -2.899 0.378 0.597
GP3 C8B C CR15 0.000 -4.039 0.144 1.178
GP3 H8B H H 0.000 -4.958 0.685 0.988
GP3 N9B N NR5 0.000 -3.904 -0.886 2.062
GP3 C1E C CH1 0.000 -4.961 -1.446 2.908
GP3 H1E H H 0.000 -4.767 -2.507 3.119
GP3 O4E O O2 0.000 -6.252 -1.280 2.284
GP3 C2E C CH1 0.000 -5.091 -0.642 4.226
GP3 H2E H H 0.000 -4.939 0.432 4.048
GP3 O2E O OH1 0.000 -4.179 -1.129 5.213
GP3 HO2B H H 0.000 -4.279 -0.614 6.025
GP3 C3E C CH1 0.000 -6.558 -0.932 4.640
GP3 H3E H H 0.000 -7.034 -0.022 5.033
GP3 O3E O OH1 0.000 -6.607 -1.980 5.609
GP3 HO3B H H 0.000 -6.125 -1.708 6.401
GP3 C4E C CH1 0.000 -7.237 -1.369 3.327
GP3 H4E H H 0.000 -7.593 -2.405 3.417
GP3 C5E C CH2 0.000 -8.412 -0.440 3.014
GP3 H51B H H 0.000 -8.049 0.585 2.915
GP3 H52B H H 0.000 -9.141 -0.489 3.826
GP3 O5E O O2 0.000 -9.029 -0.848 1.792
GP3 PG P P 0.000 -10.250 0.167 1.526
GP3 O1G O OP -0.500 -11.211 0.091 2.653
GP3 O2G O OP -0.500 -9.727 1.550 1.414
GP3 O3B O O2 0.000 -10.996 -0.237 0.157
GP3 PB P P 0.000 -12.199 0.813 -0.046
GP3 O1B O OP -0.500 -13.128 0.729 1.107
GP3 O2B O OP -0.500 -11.645 2.187 -0.133
GP3 O3A O O2 0.000 -12.990 0.467 -1.403
GP3 PA P P 0.000 -14.172 1.551 -1.542
GP3 O1A O OP -0.500 -13.588 2.913 -1.606
GP3 O2A O OP -0.500 -15.072 1.455 -0.367
GP3 O5D O O2 0.000 -15.010 1.263 -2.886
GP3 C5D C CH2 0.000 -16.039 2.253 -2.951
GP3 H51A H H 0.000 -15.586 3.246 -2.980
GP3 H52A H H 0.000 -16.678 2.171 -2.070
GP3 C4D C CH1 0.000 -16.876 2.035 -4.213
GP3 H4D H H 0.000 -16.248 2.127 -5.109
GP3 C3D C CH1 0.000 -18.043 3.045 -4.268
GP3 H3D H H 0.000 -18.296 3.396 -3.258
GP3 O3D O OH1 0.000 -17.711 4.148 -5.114
GP3 HO3A H H 0.000 -18.451 4.770 -5.136
GP3 C2D C CH1 0.000 -19.216 2.234 -4.869
GP3 H2D H H 0.000 -20.052 2.182 -4.157
GP3 O2D O OH1 0.000 -19.644 2.813 -6.102
GP3 HO2A H H 0.000 -19.959 3.713 -5.943
GP3 C1D C CH1 0.000 -18.617 0.829 -5.102
GP3 H1D H H 0.000 -18.258 0.734 -6.136
GP3 O4D O O2 0.000 -17.512 0.739 -4.176
GP3 N9A N NR5 0.000 -19.613 -0.204 -4.812
GP3 C4A C CR56 0.000 -20.481 -0.766 -5.707
GP3 C5A C CR56 0.000 -21.235 -1.698 -4.986
GP3 N7A N NRD5 0.000 -20.798 -1.661 -3.703
GP3 C8A C CR15 0.000 -19.844 -0.783 -3.598
GP3 H8A H H 0.000 -19.312 -0.546 -2.685
GP3 N3A N NRD6 0.000 -20.711 -0.599 -7.015
GP3 C2A C CR6 0.000 -21.635 -1.295 -7.636
GP3 N2A N NH2 0.000 -21.835 -1.088 -8.979
GP3 H22A H H 0.000 -22.542 -1.615 -9.478
GP3 H21A H H 0.000 -21.276 -0.407 -9.481
GP3 N1A N NR16 0.000 -22.405 -2.213 -6.987
GP3 H1A H H 0.000 -23.133 -2.740 -7.509
GP3 C6A C CR6 0.000 -22.226 -2.442 -5.668
GP3 O6A O O 0.000 -22.906 -3.264 -5.078
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
GP3 O6B n/a C6B START
GP3 C6B O6B N1B .
GP3 N1B C6B C2B .
GP3 H1B N1B . .
GP3 C2B N1B N3B .
GP3 N2B C2B H21B .
GP3 H22B N2B . .
GP3 H21B N2B . .
GP3 N3B C2B C4B .
GP3 C4B N3B N9B .
GP3 C5B C4B N7B .
GP3 N7B C5B C8B .
GP3 C8B N7B H8B .
GP3 H8B C8B . .
GP3 N9B C4B C1E .
GP3 C1E N9B C2E .
GP3 H1E C1E . .
GP3 O4E C1E . .
GP3 C2E C1E C3E .
GP3 H2E C2E . .
GP3 O2E C2E HO2B .
GP3 HO2B O2E . .
GP3 C3E C2E C4E .
GP3 H3E C3E . .
GP3 O3E C3E HO3B .
GP3 HO3B O3E . .
GP3 C4E C3E C5E .
GP3 H4E C4E . .
GP3 C5E C4E O5E .
GP3 H51B C5E . .
GP3 H52B C5E . .
GP3 O5E C5E PG .
GP3 PG O5E O3B .
GP3 O1G PG . .
GP3 O2G PG . .
GP3 O3B PG PB .
GP3 PB O3B O3A .
GP3 O1B PB . .
GP3 O2B PB . .
GP3 O3A PB PA .
GP3 PA O3A O5D .
GP3 O1A PA . .
GP3 O2A PA . .
GP3 O5D PA C5D .
GP3 C5D O5D C4D .
GP3 H51A C5D . .
GP3 H52A C5D . .
GP3 C4D C5D C3D .
GP3 H4D C4D . .
GP3 C3D C4D C2D .
GP3 H3D C3D . .
GP3 O3D C3D HO3A .
GP3 HO3A O3D . .
GP3 C2D C3D C1D .
GP3 H2D C2D . .
GP3 O2D C2D HO2A .
GP3 HO2A O2D . .
GP3 C1D C2D N9A .
GP3 H1D C1D . .
GP3 O4D C1D . .
GP3 N9A C1D C4A .
GP3 C4A N9A N3A .
GP3 C5A C4A N7A .
GP3 N7A C5A C8A .
GP3 C8A N7A H8A .
GP3 H8A C8A . .
GP3 N3A C4A C2A .
GP3 C2A N3A N1A .
GP3 N2A C2A H21A .
GP3 H22A N2A . .
GP3 H21A N2A . .
GP3 N1A C2A C6A .
GP3 H1A N1A . .
GP3 C6A N1A O6A .
GP3 O6A C6A . END
GP3 N9A C8A . ADD
GP3 C5A C6A . ADD
GP3 C4D O4D . ADD
GP3 C4E O4E . ADD
GP3 N9B C8B . ADD
GP3 C5B C6B . 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
GP3 N9A C8A single 1.337 0.020
GP3 C4A N9A single 1.337 0.020
GP3 N9A C1D single 1.485 0.020
GP3 C8A N7A double 1.350 0.020
GP3 H8A C8A single 1.083 0.020
GP3 N7A C5A single 1.350 0.020
GP3 C5A C6A single 1.490 0.020
GP3 C5A C4A double 1.490 0.020
GP3 O6A C6A double 1.250 0.020
GP3 C6A N1A single 1.337 0.020
GP3 N1A C2A single 1.337 0.020
GP3 H1A N1A single 1.040 0.020
GP3 N2A C2A single 1.355 0.020
GP3 C2A N3A double 1.350 0.020
GP3 H21A N2A single 1.010 0.020
GP3 H22A N2A single 1.010 0.020
GP3 N3A C4A single 1.355 0.020
GP3 C5D O5D single 1.426 0.020
GP3 O5D PA single 1.610 0.020
GP3 C4D C5D single 1.524 0.020
GP3 H51A C5D single 1.092 0.020
GP3 H52A C5D single 1.092 0.020
GP3 C4D O4D single 1.426 0.020
GP3 C3D C4D single 1.524 0.020
GP3 H4D C4D single 1.099 0.020
GP3 O4D C1D single 1.426 0.020
GP3 O3D C3D single 1.432 0.020
GP3 C2D C3D single 1.524 0.020
GP3 H3D C3D single 1.099 0.020
GP3 HO3A O3D single 0.967 0.020
GP3 O2D C2D single 1.432 0.020
GP3 C1D C2D single 1.524 0.020
GP3 H2D C2D single 1.099 0.020
GP3 HO2A O2D single 0.967 0.020
GP3 H1D C1D single 1.099 0.020
GP3 O1A PA deloc 1.510 0.020
GP3 O2A PA deloc 1.510 0.020
GP3 PA O3A single 1.610 0.020
GP3 O3A PB single 1.610 0.020
GP3 O1B PB deloc 1.510 0.020
GP3 O2B PB deloc 1.510 0.020
GP3 PB O3B single 1.610 0.020
GP3 O3B PG single 1.610 0.020
GP3 O1G PG deloc 1.510 0.020
GP3 O2G PG deloc 1.510 0.020
GP3 PG O5E single 1.610 0.020
GP3 O5E C5E single 1.426 0.020
GP3 C5E C4E single 1.524 0.020
GP3 H51B C5E single 1.092 0.020
GP3 H52B C5E single 1.092 0.020
GP3 C4E O4E single 1.426 0.020
GP3 C4E C3E single 1.524 0.020
GP3 H4E C4E single 1.099 0.020
GP3 O4E C1E single 1.426 0.020
GP3 O3E C3E single 1.432 0.020
GP3 C3E C2E single 1.524 0.020
GP3 H3E C3E single 1.099 0.020
GP3 HO3B O3E single 0.967 0.020
GP3 O2E C2E single 1.432 0.020
GP3 C2E C1E single 1.524 0.020
GP3 H2E C2E single 1.099 0.020
GP3 HO2B O2E single 0.967 0.020
GP3 C1E N9B single 1.485 0.020
GP3 H1E C1E single 1.099 0.020
GP3 N9B C8B single 1.337 0.020
GP3 N9B C4B single 1.337 0.020
GP3 C8B N7B double 1.350 0.020
GP3 H8B C8B single 1.083 0.020
GP3 N7B C5B single 1.350 0.020
GP3 C5B C6B single 1.490 0.020
GP3 C5B C4B double 1.490 0.020
GP3 C6B O6B double 1.250 0.020
GP3 N1B C6B single 1.337 0.020
GP3 C2B N1B single 1.337 0.020
GP3 H1B N1B single 1.040 0.020
GP3 N2B C2B single 1.355 0.020
GP3 N3B C2B double 1.350 0.020
GP3 H21B N2B single 1.010 0.020
GP3 H22B N2B single 1.010 0.020
GP3 C4B N3B single 1.355 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
GP3 O6B C6B N1B 120.000 3.000
GP3 O6B C6B C5B 120.000 3.000
GP3 N1B C6B C5B 120.000 3.000
GP3 C6B N1B H1B 120.000 3.000
GP3 C6B N1B C2B 120.000 3.000
GP3 H1B N1B C2B 120.000 3.000
GP3 N1B C2B N2B 120.000 3.000
GP3 N1B C2B N3B 120.000 3.000
GP3 N2B C2B N3B 120.000 3.000
GP3 C2B N2B H22B 120.000 3.000
GP3 C2B N2B H21B 120.000 3.000
GP3 H22B N2B H21B 120.000 3.000
GP3 C2B N3B C4B 120.000 3.000
GP3 N3B C4B C5B 120.000 3.000
GP3 N3B C4B N9B 132.000 3.000
GP3 C5B C4B N9B 108.000 3.000
GP3 C4B C5B N7B 108.000 3.000
GP3 C4B C5B C6B 120.000 3.000
GP3 N7B C5B C6B 132.000 3.000
GP3 C5B N7B C8B 108.000 3.000
GP3 N7B C8B H8B 126.000 3.000
GP3 N7B C8B N9B 108.000 3.000
GP3 H8B C8B N9B 126.000 3.000
GP3 C4B N9B C1E 126.000 3.000
GP3 C4B N9B C8B 108.000 3.000
GP3 C1E N9B C8B 126.000 3.000
GP3 N9B C1E H1E 109.470 3.000
GP3 N9B C1E O4E 109.470 3.000
GP3 N9B C1E C2E 109.470 3.000
GP3 H1E C1E O4E 109.470 3.000
GP3 H1E C1E C2E 108.340 3.000
GP3 O4E C1E C2E 109.470 3.000
GP3 C1E O4E C4E 111.800 3.000
GP3 C1E C2E H2E 108.340 3.000
GP3 C1E C2E O2E 109.470 3.000
GP3 C1E C2E C3E 111.000 3.000
GP3 H2E C2E O2E 109.470 3.000
GP3 H2E C2E C3E 108.340 3.000
GP3 O2E C2E C3E 109.470 3.000
GP3 C2E O2E HO2B 109.470 3.000
GP3 C2E C3E H3E 108.340 3.000
GP3 C2E C3E O3E 109.470 3.000
GP3 C2E C3E C4E 111.000 3.000
GP3 H3E C3E O3E 109.470 3.000
GP3 H3E C3E C4E 108.340 3.000
GP3 O3E C3E C4E 109.470 3.000
GP3 C3E O3E HO3B 109.470 3.000
GP3 C3E C4E H4E 108.340 3.000
GP3 C3E C4E C5E 111.000 3.000
GP3 C3E C4E O4E 109.470 3.000
GP3 H4E C4E C5E 108.340 3.000
GP3 H4E C4E O4E 109.470 3.000
GP3 C5E C4E O4E 109.470 3.000
GP3 C4E C5E H51B 109.470 3.000
GP3 C4E C5E H52B 109.470 3.000
GP3 C4E C5E O5E 109.470 3.000
GP3 H51B C5E H52B 107.900 3.000
GP3 H51B C5E O5E 109.470 3.000
GP3 H52B C5E O5E 109.470 3.000
GP3 C5E O5E PG 120.500 3.000
GP3 O5E PG O1G 108.200 3.000
GP3 O5E PG O2G 108.200 3.000
GP3 O5E PG O3B 102.600 3.000
GP3 O1G PG O2G 119.900 3.000
GP3 O1G PG O3B 108.200 3.000
GP3 O2G PG O3B 108.200 3.000
GP3 PG O3B PB 120.500 3.000
GP3 O3B PB O1B 108.200 3.000
GP3 O3B PB O2B 108.200 3.000
GP3 O3B PB O3A 102.600 3.000
GP3 O1B PB O2B 119.900 3.000
GP3 O1B PB O3A 108.200 3.000
GP3 O2B PB O3A 108.200 3.000
GP3 PB O3A PA 120.500 3.000
GP3 O3A PA O1A 108.200 3.000
GP3 O3A PA O2A 108.200 3.000
GP3 O3A PA O5D 102.600 3.000
GP3 O1A PA O2A 119.900 3.000
GP3 O1A PA O5D 108.200 3.000
GP3 O2A PA O5D 108.200 3.000
GP3 PA O5D C5D 120.500 3.000
GP3 O5D C5D H51A 109.470 3.000
GP3 O5D C5D H52A 109.470 3.000
GP3 O5D C5D C4D 109.470 3.000
GP3 H51A C5D H52A 107.900 3.000
GP3 H51A C5D C4D 109.470 3.000
GP3 H52A C5D C4D 109.470 3.000
GP3 C5D C4D H4D 108.340 3.000
GP3 C5D C4D C3D 111.000 3.000
GP3 C5D C4D O4D 109.470 3.000
GP3 H4D C4D C3D 108.340 3.000
GP3 H4D C4D O4D 109.470 3.000
GP3 C3D C4D O4D 109.470 3.000
GP3 C4D C3D H3D 108.340 3.000
GP3 C4D C3D O3D 109.470 3.000
GP3 C4D C3D C2D 111.000 3.000
GP3 H3D C3D O3D 109.470 3.000
GP3 H3D C3D C2D 108.340 3.000
GP3 O3D C3D C2D 109.470 3.000
GP3 C3D O3D HO3A 109.470 3.000
GP3 C3D C2D H2D 108.340 3.000
GP3 C3D C2D O2D 109.470 3.000
GP3 C3D C2D C1D 111.000 3.000
GP3 H2D C2D O2D 109.470 3.000
GP3 H2D C2D C1D 108.340 3.000
GP3 O2D C2D C1D 109.470 3.000
GP3 C2D O2D HO2A 109.470 3.000
GP3 C2D C1D H1D 108.340 3.000
GP3 C2D C1D O4D 109.470 3.000
GP3 C2D C1D N9A 109.470 3.000
GP3 H1D C1D O4D 109.470 3.000
GP3 H1D C1D N9A 109.470 3.000
GP3 O4D C1D N9A 109.470 3.000
GP3 C1D O4D C4D 111.800 3.000
GP3 C1D N9A C4A 126.000 3.000
GP3 C1D N9A C8A 126.000 3.000
GP3 C4A N9A C8A 108.000 3.000
GP3 N9A C4A C5A 108.000 3.000
GP3 N9A C4A N3A 132.000 3.000
GP3 C5A C4A N3A 120.000 3.000
GP3 C4A C5A N7A 108.000 3.000
GP3 C4A C5A C6A 120.000 3.000
GP3 N7A C5A C6A 132.000 3.000
GP3 C5A N7A C8A 108.000 3.000
GP3 N7A C8A H8A 126.000 3.000
GP3 N7A C8A N9A 108.000 3.000
GP3 H8A C8A N9A 126.000 3.000
GP3 C4A N3A C2A 120.000 3.000
GP3 N3A C2A N2A 120.000 3.000
GP3 N3A C2A N1A 120.000 3.000
GP3 N2A C2A N1A 120.000 3.000
GP3 C2A N2A H22A 120.000 3.000
GP3 C2A N2A H21A 120.000 3.000
GP3 H22A N2A H21A 120.000 3.000
GP3 C2A N1A H1A 120.000 3.000
GP3 C2A N1A C6A 120.000 3.000
GP3 H1A N1A C6A 120.000 3.000
GP3 N1A C6A O6A 120.000 3.000
GP3 N1A C6A C5A 120.000 3.000
GP3 O6A C6A C5A 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
GP3 CONST_1 O6B C6B N1B C2B 180.000 0.000 0
GP3 CONST_2 C6B N1B C2B N3B 0.000 0.000 0
GP3 CONST_3 N1B C2B N2B H21B -179.930 0.000 0
GP3 CONST_4 N1B C2B N3B C4B 0.000 0.000 0
GP3 CONST_5 C2B N3B C4B N9B 180.000 0.000 0
GP3 CONST_6 N3B C4B C5B N7B 180.000 0.000 0
GP3 CONST_7 C4B C5B C6B O6B 180.000 0.000 0
GP3 CONST_8 C4B C5B N7B C8B 0.000 0.000 0
GP3 CONST_9 C5B N7B C8B N9B 0.000 0.000 0
GP3 CONST_10 N3B C4B N9B C1E 0.000 0.000 0
GP3 CONST_11 C4B N9B C8B N7B 0.000 0.000 0
GP3 var_1 C4B N9B C1E C2E 94.172 20.000 1
GP3 var_2 N9B C1E O4E C4E -150.000 20.000 1
GP3 var_3 N9B C1E C2E C3E 150.000 20.000 3
GP3 var_4 C1E C2E O2E HO2B -179.975 20.000 1
GP3 var_5 C1E C2E C3E C4E -30.000 20.000 3
GP3 var_6 C2E C3E O3E HO3B 61.427 20.000 1
GP3 var_7 C2E C3E C4E C5E -120.000 20.000 3
GP3 var_8 C3E C4E O4E C1E 30.000 20.000 1
GP3 var_9 C3E C4E C5E O5E 179.677 20.000 3
GP3 var_10 C4E C5E O5E PG -179.981 20.000 1
GP3 var_11 C5E O5E PG O3B -179.956 20.000 1
GP3 var_12 O5E PG O3B PB 179.994 20.000 1
GP3 var_13 PG O3B PB O3A 179.965 20.000 1
GP3 var_14 O3B PB O3A PA -179.982 20.000 1
GP3 var_15 PB O3A PA O5D -179.979 20.000 1
GP3 var_16 O3A PA O5D C5D 179.969 20.000 1
GP3 var_17 PA O5D C5D C4D 179.971 20.000 1
GP3 var_18 O5D C5D C4D C3D 176.917 20.000 3
GP3 var_19 C5D C4D O4D C1D 150.000 20.000 1
GP3 var_20 C5D C4D C3D C2D -150.000 20.000 3
GP3 var_21 C4D C3D O3D HO3A -179.928 20.000 1
GP3 var_22 C4D C3D C2D C1D 0.000 20.000 3
GP3 var_23 C3D C2D O2D HO2A -61.468 20.000 1
GP3 var_24 C3D C2D C1D N9A 150.000 20.000 3
GP3 var_25 C2D C1D O4D C4D -30.000 20.000 1
GP3 var_26 C2D C1D N9A C4A 91.559 20.000 1
GP3 CONST_12 C1D N9A C8A N7A 180.000 0.000 0
GP3 CONST_13 C1D N9A C4A N3A 0.000 0.000 0
GP3 CONST_14 N9A C4A C5A N7A 0.000 0.000 0
GP3 CONST_15 C4A C5A C6A N1A 0.000 0.000 0
GP3 CONST_16 C4A C5A N7A C8A 0.000 0.000 0
GP3 CONST_17 C5A N7A C8A N9A 0.000 0.000 0
GP3 CONST_18 N9A C4A N3A C2A 180.000 0.000 0
GP3 CONST_19 C4A N3A C2A N1A 0.000 0.000 0
GP3 CONST_20 N3A C2A N2A H21A -0.015 0.000 0
GP3 CONST_21 N3A C2A N1A C6A 0.000 0.000 0
GP3 CONST_22 C2A N1A C6A O6A 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
GP3 chir_01 C4D C5D O4D C3D negativ
GP3 chir_02 C3D C4D O3D C2D negativ
GP3 chir_03 C2D C3D O2D C1D negativ
GP3 chir_04 C1D N9A O4D C2D positiv
GP3 chir_05 C4E C5E O4E C3E negativ
GP3 chir_06 C3E C4E O3E C2E negativ
GP3 chir_07 C2E C3E O2E C1E negativ
GP3 chir_08 C1E O4E C2E N9B 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
GP3 plan-1 N9A 0.020
GP3 plan-1 C8A 0.020
GP3 plan-1 C4A 0.020
GP3 plan-1 C1D 0.020
GP3 plan-1 N7A 0.020
GP3 plan-1 H8A 0.020
GP3 plan-1 C5A 0.020
GP3 plan-1 C6A 0.020
GP3 plan-1 N1A 0.020
GP3 plan-1 C2A 0.020
GP3 plan-1 N3A 0.020
GP3 plan-1 O6A 0.020
GP3 plan-1 H1A 0.020
GP3 plan-1 N2A 0.020
GP3 plan-1 H22A 0.020
GP3 plan-1 H21A 0.020
GP3 plan-2 N2A 0.020
GP3 plan-2 C2A 0.020
GP3 plan-2 H21A 0.020
GP3 plan-2 H22A 0.020
GP3 plan-3 N9B 0.020
GP3 plan-3 C1E 0.020
GP3 plan-3 C8B 0.020
GP3 plan-3 C4B 0.020
GP3 plan-3 N7B 0.020
GP3 plan-3 H8B 0.020
GP3 plan-3 C5B 0.020
GP3 plan-3 C6B 0.020
GP3 plan-3 N1B 0.020
GP3 plan-3 C2B 0.020
GP3 plan-3 N3B 0.020
GP3 plan-3 O6B 0.020
GP3 plan-3 H1B 0.020
GP3 plan-3 N2B 0.020
GP3 plan-3 H22B 0.020
GP3 plan-3 H21B 0.020
GP3 plan-4 N2B 0.020
GP3 plan-4 C2B 0.020
GP3 plan-4 H21B 0.020
GP3 plan-4 H22B 0.020
# ------------------------------------------------------
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