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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
GP7 GP7 '"(1R)-2-{[(S)-(2-aminoethoxy)(hydrox' non-polymer 113 46 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GP7
#
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
GP7 O31 O O -0.500 0.000 0.000 0.000
GP7 C31 C C 0.000 -1.227 0.171 0.176
GP7 C32 C CH2 0.000 -1.713 0.987 1.346
GP7 H32 H H 0.000 -2.349 0.368 1.982
GP7 H32A H H 0.000 -2.287 1.841 0.980
GP7 C33 C CH2 0.000 -0.514 1.486 2.155
GP7 H33 H H 0.000 0.122 2.104 1.517
GP7 H33A H H 0.000 0.060 0.631 2.519
GP7 C34 C CH2 0.000 -1.008 2.315 3.342
GP7 H34 H H 0.000 -1.645 1.696 3.978
GP7 H34A H H 0.000 -1.581 3.169 2.976
GP7 C35 C CH2 0.000 0.192 2.813 4.151
GP7 H35 H H 0.000 0.829 3.431 3.513
GP7 H35A H H 0.000 0.765 1.958 4.515
GP7 C36 C CH2 0.000 -0.302 3.642 5.337
GP7 H36 H H 0.000 -0.939 3.023 5.973
GP7 H36A H H 0.000 -0.875 4.496 4.971
GP7 C37 C CH2 0.000 0.899 4.140 6.146
GP7 H37 H H 0.000 1.535 4.758 5.509
GP7 H37A H H 0.000 1.472 3.285 6.510
GP7 C38 C CH2 0.000 0.404 4.969 7.333
GP7 H38 H H 0.000 -0.232 4.350 7.969
GP7 H38A H H 0.000 -0.170 5.823 6.967
GP7 C39 C C1 0.000 1.586 5.460 8.129
GP7 H39 H H 0.000 2.313 4.758 8.502
GP7 C40 C C1 0.000 1.729 6.739 8.368
GP7 H40 H H 0.000 1.001 7.441 7.995
GP7 C41 C CH2 0.000 2.910 7.230 9.164
GP7 H41 H H 0.000 3.577 6.393 9.379
GP7 H41A H H 0.000 2.561 7.666 10.102
GP7 C42 C C1 0.000 3.652 8.274 8.370
GP7 H42 H H 0.000 4.002 8.047 7.377
GP7 C43 C C1 0.000 3.873 9.458 8.887
GP7 H43 H H 0.000 3.524 9.685 9.880
GP7 C44 C CH2 0.000 4.615 10.501 8.093
GP7 H44 H H 0.000 4.810 10.123 7.088
GP7 H44A H H 0.000 5.563 10.727 8.586
GP7 C45 C CH2 0.000 3.768 11.773 8.006
GP7 H45 H H 0.000 3.573 12.149 9.012
GP7 H45A H H 0.000 2.820 11.545 7.514
GP7 C46 C CH3 0.000 4.521 12.833 7.200
GP7 H46B H H 0.000 5.442 13.055 7.676
GP7 H46A H H 0.000 4.711 12.470 6.222
GP7 H46 H H 0.000 3.937 13.715 7.138
GP7 O2 O O2 -0.500 -2.049 -0.334 -0.619
GP7 C2 C CH1 0.000 -1.570 -1.145 -1.781
GP7 H2 H H 0.000 -0.580 -0.773 -2.083
GP7 C1 C CH2 0.000 -1.431 -2.609 -1.358
GP7 H1 H H 0.000 -0.829 -2.669 -0.449
GP7 H1A H H 0.000 -0.942 -3.172 -2.156
GP7 O3P O O2 0.000 -2.726 -3.158 -1.110
GP7 P P P 0.000 -2.959 -4.682 -0.645
GP7 O2P O OP -0.500 -2.365 -4.884 0.699
GP7 O4P O O2 0.000 -4.537 -4.991 -0.587
GP7 C351 C CH2 0.000 -5.066 -6.288 -0.308
GP7 H63 H H 0.000 -4.727 -6.615 0.677
GP7 H64 H H 0.000 -4.717 -6.994 -1.064
GP7 C361 C CH2 0.000 -6.596 -6.231 -0.329
GP7 H65 H H 0.000 -6.941 -5.462 0.366
GP7 H66 H H 0.000 -7.000 -7.199 -0.028
GP7 N1 N NH2 0.000 -7.055 -5.907 -1.687
GP7 H68 H H 0.000 -6.384 -5.761 -2.433
GP7 H67 H H 0.000 -8.045 -5.827 -1.887
GP7 O1P O OP -0.500 -2.311 -5.598 -1.614
GP7 C3 C CH2 0.000 -2.513 -1.048 -2.981
GP7 H3 H H 0.000 -2.033 -1.547 -3.826
GP7 H3A H H 0.000 -2.650 0.010 -3.215
GP7 O3 O O2 -0.500 -3.844 -1.679 -2.719
GP7 C11 C C 0.000 -4.725 -1.680 -3.607
GP7 O11 O O -0.500 -4.494 -1.152 -4.717
GP7 C12 C CH2 0.000 -6.065 -2.316 -3.339
GP7 H12 H H 0.000 -6.542 -1.816 -2.493
GP7 H12A H H 0.000 -5.925 -3.373 -3.104
GP7 C13 C CH2 0.000 -6.951 -2.180 -4.579
GP7 H13 H H 0.000 -6.472 -2.679 -5.424
GP7 H13A H H 0.000 -7.089 -1.123 -4.813
GP7 C14 C CH2 0.000 -8.310 -2.827 -4.307
GP7 H14 H H 0.000 -8.787 -2.328 -3.461
GP7 H14A H H 0.000 -8.170 -3.884 -4.072
GP7 C15 C CH2 0.000 -9.196 -2.691 -5.547
GP7 H15 H H 0.000 -8.717 -3.190 -6.392
GP7 H15A H H 0.000 -9.334 -1.634 -5.781
GP7 C16 C CH2 0.000 -10.556 -3.337 -5.275
GP7 H16 H H 0.000 -11.033 -2.837 -4.429
GP7 H16A H H 0.000 -10.416 -4.394 -5.039
GP7 C17 C CH2 0.000 -11.442 -3.201 -6.515
GP7 H17 H H 0.000 -10.963 -3.700 -7.360
GP7 H17A H H 0.000 -11.581 -2.144 -6.748
GP7 C18 C CH2 0.000 -12.802 -3.848 -6.243
GP7 H18 H H 0.000 -13.278 -3.348 -5.397
GP7 H18A H H 0.000 -12.660 -4.905 -6.008
GP7 C19 C CH2 0.000 -13.689 -3.713 -7.483
GP7 H19 H H 0.000 -13.210 -4.212 -8.328
GP7 H19A H H 0.000 -13.826 -2.655 -7.718
GP7 C20 C CH2 0.000 -15.048 -4.358 -7.211
GP7 H20 H H 0.000 -15.525 -3.857 -6.366
GP7 H20A H H 0.000 -14.908 -5.415 -6.975
GP7 C21 C CH2 0.000 -15.934 -4.224 -8.452
GP7 H21 H H 0.000 -15.455 -4.724 -9.296
GP7 H21A H H 0.000 -16.072 -3.166 -8.687
GP7 C22 C CH2 0.000 -17.294 -4.869 -8.180
GP7 H22 H H 0.000 -17.771 -4.370 -7.334
GP7 H22A H H 0.000 -17.154 -5.927 -7.945
GP7 C23 C CH2 0.000 -18.180 -4.734 -9.420
GP7 H23 H H 0.000 -17.701 -5.233 -10.265
GP7 H23A H H 0.000 -18.318 -3.676 -9.654
GP7 C24 C CH2 0.000 -19.540 -5.380 -9.148
GP7 H24 H H 0.000 -20.017 -4.880 -8.302
GP7 H24A H H 0.000 -19.400 -6.437 -8.912
GP7 C25 C CH3 0.000 -20.425 -5.245 -10.388
GP7 H25B H H 0.000 -20.563 -4.219 -10.618
GP7 H25A H H 0.000 -19.964 -5.730 -11.210
GP7 H25 H H 0.000 -21.369 -5.691 -10.203
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
GP7 O31 n/a C31 START
GP7 C31 O31 O2 .
GP7 C32 C31 C33 .
GP7 H32 C32 . .
GP7 H32A C32 . .
GP7 C33 C32 C34 .
GP7 H33 C33 . .
GP7 H33A C33 . .
GP7 C34 C33 C35 .
GP7 H34 C34 . .
GP7 H34A C34 . .
GP7 C35 C34 C36 .
GP7 H35 C35 . .
GP7 H35A C35 . .
GP7 C36 C35 C37 .
GP7 H36 C36 . .
GP7 H36A C36 . .
GP7 C37 C36 C38 .
GP7 H37 C37 . .
GP7 H37A C37 . .
GP7 C38 C37 C39 .
GP7 H38 C38 . .
GP7 H38A C38 . .
GP7 C39 C38 C40 .
GP7 H39 C39 . .
GP7 C40 C39 C41 .
GP7 H40 C40 . .
GP7 C41 C40 C42 .
GP7 H41 C41 . .
GP7 H41A C41 . .
GP7 C42 C41 C43 .
GP7 H42 C42 . .
GP7 C43 C42 C44 .
GP7 H43 C43 . .
GP7 C44 C43 C45 .
GP7 H44 C44 . .
GP7 H44A C44 . .
GP7 C45 C44 C46 .
GP7 H45 C45 . .
GP7 H45A C45 . .
GP7 C46 C45 H46 .
GP7 H46B C46 . .
GP7 H46A C46 . .
GP7 H46 C46 . .
GP7 O2 C31 C2 .
GP7 C2 O2 C3 .
GP7 H2 C2 . .
GP7 C1 C2 O3P .
GP7 H1 C1 . .
GP7 H1A C1 . .
GP7 O3P C1 P .
GP7 P O3P O1P .
GP7 O2P P . .
GP7 O4P P C351 .
GP7 C351 O4P C361 .
GP7 H63 C351 . .
GP7 H64 C351 . .
GP7 C361 C351 N1 .
GP7 H65 C361 . .
GP7 H66 C361 . .
GP7 N1 C361 H67 .
GP7 H68 N1 . .
GP7 H67 N1 . .
GP7 O1P P . .
GP7 C3 C2 O3 .
GP7 H3 C3 . .
GP7 H3A C3 . .
GP7 O3 C3 C11 .
GP7 C11 O3 C12 .
GP7 O11 C11 . .
GP7 C12 C11 C13 .
GP7 H12 C12 . .
GP7 H12A C12 . .
GP7 C13 C12 C14 .
GP7 H13 C13 . .
GP7 H13A C13 . .
GP7 C14 C13 C15 .
GP7 H14 C14 . .
GP7 H14A C14 . .
GP7 C15 C14 C16 .
GP7 H15 C15 . .
GP7 H15A C15 . .
GP7 C16 C15 C17 .
GP7 H16 C16 . .
GP7 H16A C16 . .
GP7 C17 C16 C18 .
GP7 H17 C17 . .
GP7 H17A C17 . .
GP7 C18 C17 C19 .
GP7 H18 C18 . .
GP7 H18A C18 . .
GP7 C19 C18 C20 .
GP7 H19 C19 . .
GP7 H19A C19 . .
GP7 C20 C19 C21 .
GP7 H20 C20 . .
GP7 H20A C20 . .
GP7 C21 C20 C22 .
GP7 H21 C21 . .
GP7 H21A C21 . .
GP7 C22 C21 C23 .
GP7 H22 C22 . .
GP7 H22A C22 . .
GP7 C23 C22 C24 .
GP7 H23 C23 . .
GP7 H23A C23 . .
GP7 C24 C23 C25 .
GP7 H24 C24 . .
GP7 H24A C24 . .
GP7 C25 C24 H25 .
GP7 H25B C25 . .
GP7 H25A C25 . .
GP7 H25 C25 . END
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
GP7 O1P P deloc 1.510 0.020
GP7 O2P P deloc 1.510 0.020
GP7 P O3P single 1.610 0.020
GP7 O4P P single 1.610 0.020
GP7 C1 C2 single 1.524 0.020
GP7 O3P C1 single 1.426 0.020
GP7 C2 O2 single 1.426 0.020
GP7 C3 C2 single 1.524 0.020
GP7 O2 C31 deloc 1.454 0.020
GP7 O3 C3 single 1.426 0.020
GP7 C11 O3 deloc 1.454 0.020
GP7 O11 C11 deloc 1.220 0.020
GP7 C12 C11 single 1.510 0.020
GP7 C13 C12 single 1.524 0.020
GP7 C14 C13 single 1.524 0.020
GP7 C15 C14 single 1.524 0.020
GP7 C16 C15 single 1.524 0.020
GP7 C17 C16 single 1.524 0.020
GP7 C18 C17 single 1.524 0.020
GP7 C19 C18 single 1.524 0.020
GP7 C20 C19 single 1.524 0.020
GP7 C21 C20 single 1.524 0.020
GP7 C22 C21 single 1.524 0.020
GP7 C23 C22 single 1.524 0.020
GP7 C24 C23 single 1.524 0.020
GP7 C25 C24 single 1.513 0.020
GP7 C31 O31 deloc 1.220 0.020
GP7 C32 C31 single 1.510 0.020
GP7 C33 C32 single 1.524 0.020
GP7 C34 C33 single 1.524 0.020
GP7 C35 C34 single 1.524 0.020
GP7 C36 C35 single 1.524 0.020
GP7 C37 C36 single 1.524 0.020
GP7 C38 C37 single 1.524 0.020
GP7 C39 C38 single 1.510 0.020
GP7 C40 C39 double 1.330 0.020
GP7 C41 C40 single 1.510 0.020
GP7 C42 C41 single 1.510 0.020
GP7 C43 C42 double 1.330 0.020
GP7 C44 C43 single 1.510 0.020
GP7 C45 C44 single 1.524 0.020
GP7 C46 C45 single 1.513 0.020
GP7 C351 O4P single 1.426 0.020
GP7 C361 C351 single 1.524 0.020
GP7 N1 C361 single 1.450 0.020
GP7 H1 C1 single 1.092 0.020
GP7 H1A C1 single 1.092 0.020
GP7 H2 C2 single 1.099 0.020
GP7 H3 C3 single 1.092 0.020
GP7 H3A C3 single 1.092 0.020
GP7 H12 C12 single 1.092 0.020
GP7 H12A C12 single 1.092 0.020
GP7 H13 C13 single 1.092 0.020
GP7 H13A C13 single 1.092 0.020
GP7 H14 C14 single 1.092 0.020
GP7 H14A C14 single 1.092 0.020
GP7 H15 C15 single 1.092 0.020
GP7 H15A C15 single 1.092 0.020
GP7 H16 C16 single 1.092 0.020
GP7 H16A C16 single 1.092 0.020
GP7 H17 C17 single 1.092 0.020
GP7 H17A C17 single 1.092 0.020
GP7 H18 C18 single 1.092 0.020
GP7 H18A C18 single 1.092 0.020
GP7 H19 C19 single 1.092 0.020
GP7 H19A C19 single 1.092 0.020
GP7 H20 C20 single 1.092 0.020
GP7 H20A C20 single 1.092 0.020
GP7 H21 C21 single 1.092 0.020
GP7 H21A C21 single 1.092 0.020
GP7 H22 C22 single 1.092 0.020
GP7 H22A C22 single 1.092 0.020
GP7 H23 C23 single 1.092 0.020
GP7 H23A C23 single 1.092 0.020
GP7 H24 C24 single 1.092 0.020
GP7 H24A C24 single 1.092 0.020
GP7 H25 C25 single 1.059 0.020
GP7 H25A C25 single 1.059 0.020
GP7 H25B C25 single 1.059 0.020
GP7 H32 C32 single 1.092 0.020
GP7 H32A C32 single 1.092 0.020
GP7 H33 C33 single 1.092 0.020
GP7 H33A C33 single 1.092 0.020
GP7 H34 C34 single 1.092 0.020
GP7 H34A C34 single 1.092 0.020
GP7 H35 C35 single 1.092 0.020
GP7 H35A C35 single 1.092 0.020
GP7 H36 C36 single 1.092 0.020
GP7 H36A C36 single 1.092 0.020
GP7 H37 C37 single 1.092 0.020
GP7 H37A C37 single 1.092 0.020
GP7 H38 C38 single 1.092 0.020
GP7 H38A C38 single 1.092 0.020
GP7 H39 C39 single 1.077 0.020
GP7 H40 C40 single 1.077 0.020
GP7 H41 C41 single 1.092 0.020
GP7 H41A C41 single 1.092 0.020
GP7 H42 C42 single 1.077 0.020
GP7 H43 C43 single 1.077 0.020
GP7 H44 C44 single 1.092 0.020
GP7 H44A C44 single 1.092 0.020
GP7 H45 C45 single 1.092 0.020
GP7 H45A C45 single 1.092 0.020
GP7 H46 C46 single 1.059 0.020
GP7 H46A C46 single 1.059 0.020
GP7 H46B C46 single 1.059 0.020
GP7 H63 C351 single 1.092 0.020
GP7 H64 C351 single 1.092 0.020
GP7 H65 C361 single 1.092 0.020
GP7 H66 C361 single 1.092 0.020
GP7 H67 N1 single 1.010 0.020
GP7 H68 N1 single 1.010 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
GP7 O31 C31 C32 120.500 3.000
GP7 O31 C31 O2 119.000 3.000
GP7 C32 C31 O2 120.000 3.000
GP7 C31 C32 H32 109.470 3.000
GP7 C31 C32 H32A 109.470 3.000
GP7 C31 C32 C33 109.470 3.000
GP7 H32 C32 H32A 107.900 3.000
GP7 H32 C32 C33 109.470 3.000
GP7 H32A C32 C33 109.470 3.000
GP7 C32 C33 H33 109.470 3.000
GP7 C32 C33 H33A 109.470 3.000
GP7 C32 C33 C34 111.000 3.000
GP7 H33 C33 H33A 107.900 3.000
GP7 H33 C33 C34 109.470 3.000
GP7 H33A C33 C34 109.470 3.000
GP7 C33 C34 H34 109.470 3.000
GP7 C33 C34 H34A 109.470 3.000
GP7 C33 C34 C35 111.000 3.000
GP7 H34 C34 H34A 107.900 3.000
GP7 H34 C34 C35 109.470 3.000
GP7 H34A C34 C35 109.470 3.000
GP7 C34 C35 H35 109.470 3.000
GP7 C34 C35 H35A 109.470 3.000
GP7 C34 C35 C36 111.000 3.000
GP7 H35 C35 H35A 107.900 3.000
GP7 H35 C35 C36 109.470 3.000
GP7 H35A C35 C36 109.470 3.000
GP7 C35 C36 H36 109.470 3.000
GP7 C35 C36 H36A 109.470 3.000
GP7 C35 C36 C37 111.000 3.000
GP7 H36 C36 H36A 107.900 3.000
GP7 H36 C36 C37 109.470 3.000
GP7 H36A C36 C37 109.470 3.000
GP7 C36 C37 H37 109.470 3.000
GP7 C36 C37 H37A 109.470 3.000
GP7 C36 C37 C38 111.000 3.000
GP7 H37 C37 H37A 107.900 3.000
GP7 H37 C37 C38 109.470 3.000
GP7 H37A C37 C38 109.470 3.000
GP7 C37 C38 H38 109.470 3.000
GP7 C37 C38 H38A 109.470 3.000
GP7 C37 C38 C39 109.470 3.000
GP7 H38 C38 H38A 107.900 3.000
GP7 H38 C38 C39 109.470 3.000
GP7 H38A C38 C39 109.470 3.000
GP7 C38 C39 H39 120.000 3.000
GP7 C38 C39 C40 120.000 3.000
GP7 H39 C39 C40 120.000 3.000
GP7 C39 C40 H40 120.000 3.000
GP7 C39 C40 C41 120.000 3.000
GP7 H40 C40 C41 120.000 3.000
GP7 C40 C41 H41 109.470 3.000
GP7 C40 C41 H41A 109.470 3.000
GP7 C40 C41 C42 109.470 3.000
GP7 H41 C41 H41A 107.900 3.000
GP7 H41 C41 C42 109.470 3.000
GP7 H41A C41 C42 109.470 3.000
GP7 C41 C42 H42 120.000 3.000
GP7 C41 C42 C43 120.000 3.000
GP7 H42 C42 C43 120.000 3.000
GP7 C42 C43 H43 120.000 3.000
GP7 C42 C43 C44 120.000 3.000
GP7 H43 C43 C44 120.000 3.000
GP7 C43 C44 H44 109.470 3.000
GP7 C43 C44 H44A 109.470 3.000
GP7 C43 C44 C45 109.470 3.000
GP7 H44 C44 H44A 107.900 3.000
GP7 H44 C44 C45 109.470 3.000
GP7 H44A C44 C45 109.470 3.000
GP7 C44 C45 H45 109.470 3.000
GP7 C44 C45 H45A 109.470 3.000
GP7 C44 C45 C46 111.000 3.000
GP7 H45 C45 H45A 107.900 3.000
GP7 H45 C45 C46 109.470 3.000
GP7 H45A C45 C46 109.470 3.000
GP7 C45 C46 H46B 109.470 3.000
GP7 C45 C46 H46A 109.470 3.000
GP7 C45 C46 H46 109.470 3.000
GP7 H46B C46 H46A 109.470 3.000
GP7 H46B C46 H46 109.470 3.000
GP7 H46A C46 H46 109.470 3.000
GP7 C31 O2 C2 111.800 3.000
GP7 O2 C2 H2 109.470 3.000
GP7 O2 C2 C1 109.470 3.000
GP7 O2 C2 C3 109.470 3.000
GP7 H2 C2 C1 108.340 3.000
GP7 H2 C2 C3 108.340 3.000
GP7 C1 C2 C3 109.470 3.000
GP7 C2 C1 H1 109.470 3.000
GP7 C2 C1 H1A 109.470 3.000
GP7 C2 C1 O3P 109.470 3.000
GP7 H1 C1 H1A 107.900 3.000
GP7 H1 C1 O3P 109.470 3.000
GP7 H1A C1 O3P 109.470 3.000
GP7 C1 O3P P 120.500 3.000
GP7 O3P P O4P 102.600 3.000
GP7 O3P P O2P 108.200 3.000
GP7 O3P P O1P 108.200 3.000
GP7 O4P P O2P 108.200 3.000
GP7 O4P P O1P 108.200 3.000
GP7 O2P P O1P 119.900 3.000
GP7 P O4P C351 120.500 3.000
GP7 O4P C351 H63 109.470 3.000
GP7 O4P C351 H64 109.470 3.000
GP7 O4P C351 C361 109.470 3.000
GP7 H63 C351 H64 107.900 3.000
GP7 H63 C351 C361 109.470 3.000
GP7 H64 C351 C361 109.470 3.000
GP7 C351 C361 H65 109.470 3.000
GP7 C351 C361 H66 109.470 3.000
GP7 C351 C361 N1 109.470 3.000
GP7 H65 C361 H66 107.900 3.000
GP7 H65 C361 N1 109.470 3.000
GP7 H66 C361 N1 109.470 3.000
GP7 C361 N1 H68 120.000 3.000
GP7 C361 N1 H67 120.000 3.000
GP7 H68 N1 H67 120.000 3.000
GP7 C2 C3 H3 109.470 3.000
GP7 C2 C3 H3A 109.470 3.000
GP7 C2 C3 O3 109.470 3.000
GP7 H3 C3 H3A 107.900 3.000
GP7 H3 C3 O3 109.470 3.000
GP7 H3A C3 O3 109.470 3.000
GP7 C3 O3 C11 120.000 3.000
GP7 O3 C11 O11 119.000 3.000
GP7 O3 C11 C12 120.000 3.000
GP7 O11 C11 C12 120.500 3.000
GP7 C11 C12 H12 109.470 3.000
GP7 C11 C12 H12A 109.470 3.000
GP7 C11 C12 C13 109.470 3.000
GP7 H12 C12 H12A 107.900 3.000
GP7 H12 C12 C13 109.470 3.000
GP7 H12A C12 C13 109.470 3.000
GP7 C12 C13 H13 109.470 3.000
GP7 C12 C13 H13A 109.470 3.000
GP7 C12 C13 C14 111.000 3.000
GP7 H13 C13 H13A 107.900 3.000
GP7 H13 C13 C14 109.470 3.000
GP7 H13A C13 C14 109.470 3.000
GP7 C13 C14 H14 109.470 3.000
GP7 C13 C14 H14A 109.470 3.000
GP7 C13 C14 C15 111.000 3.000
GP7 H14 C14 H14A 107.900 3.000
GP7 H14 C14 C15 109.470 3.000
GP7 H14A C14 C15 109.470 3.000
GP7 C14 C15 H15 109.470 3.000
GP7 C14 C15 H15A 109.470 3.000
GP7 C14 C15 C16 111.000 3.000
GP7 H15 C15 H15A 107.900 3.000
GP7 H15 C15 C16 109.470 3.000
GP7 H15A C15 C16 109.470 3.000
GP7 C15 C16 H16 109.470 3.000
GP7 C15 C16 H16A 109.470 3.000
GP7 C15 C16 C17 111.000 3.000
GP7 H16 C16 H16A 107.900 3.000
GP7 H16 C16 C17 109.470 3.000
GP7 H16A C16 C17 109.470 3.000
GP7 C16 C17 H17 109.470 3.000
GP7 C16 C17 H17A 109.470 3.000
GP7 C16 C17 C18 111.000 3.000
GP7 H17 C17 H17A 107.900 3.000
GP7 H17 C17 C18 109.470 3.000
GP7 H17A C17 C18 109.470 3.000
GP7 C17 C18 H18 109.470 3.000
GP7 C17 C18 H18A 109.470 3.000
GP7 C17 C18 C19 111.000 3.000
GP7 H18 C18 H18A 107.900 3.000
GP7 H18 C18 C19 109.470 3.000
GP7 H18A C18 C19 109.470 3.000
GP7 C18 C19 H19 109.470 3.000
GP7 C18 C19 H19A 109.470 3.000
GP7 C18 C19 C20 111.000 3.000
GP7 H19 C19 H19A 107.900 3.000
GP7 H19 C19 C20 109.470 3.000
GP7 H19A C19 C20 109.470 3.000
GP7 C19 C20 H20 109.470 3.000
GP7 C19 C20 H20A 109.470 3.000
GP7 C19 C20 C21 111.000 3.000
GP7 H20 C20 H20A 107.900 3.000
GP7 H20 C20 C21 109.470 3.000
GP7 H20A C20 C21 109.470 3.000
GP7 C20 C21 H21 109.470 3.000
GP7 C20 C21 H21A 109.470 3.000
GP7 C20 C21 C22 111.000 3.000
GP7 H21 C21 H21A 107.900 3.000
GP7 H21 C21 C22 109.470 3.000
GP7 H21A C21 C22 109.470 3.000
GP7 C21 C22 H22 109.470 3.000
GP7 C21 C22 H22A 109.470 3.000
GP7 C21 C22 C23 111.000 3.000
GP7 H22 C22 H22A 107.900 3.000
GP7 H22 C22 C23 109.470 3.000
GP7 H22A C22 C23 109.470 3.000
GP7 C22 C23 H23 109.470 3.000
GP7 C22 C23 H23A 109.470 3.000
GP7 C22 C23 C24 111.000 3.000
GP7 H23 C23 H23A 107.900 3.000
GP7 H23 C23 C24 109.470 3.000
GP7 H23A C23 C24 109.470 3.000
GP7 C23 C24 H24 109.470 3.000
GP7 C23 C24 H24A 109.470 3.000
GP7 C23 C24 C25 111.000 3.000
GP7 H24 C24 H24A 107.900 3.000
GP7 H24 C24 C25 109.470 3.000
GP7 H24A C24 C25 109.470 3.000
GP7 C24 C25 H25B 109.470 3.000
GP7 C24 C25 H25A 109.470 3.000
GP7 C24 C25 H25 109.470 3.000
GP7 H25B C25 H25A 109.470 3.000
GP7 H25B C25 H25 109.470 3.000
GP7 H25A C25 H25 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
GP7 var_1 O31 C31 C32 C33 -0.009 20.000 3
GP7 var_2 C31 C32 C33 C34 179.986 20.000 3
GP7 var_3 C32 C33 C34 C35 179.974 20.000 3
GP7 var_4 C33 C34 C35 C36 179.970 20.000 3
GP7 var_5 C34 C35 C36 C37 180.000 20.000 3
GP7 var_6 C35 C36 C37 C38 -179.970 20.000 3
GP7 var_7 C36 C37 C38 C39 -179.986 20.000 3
GP7 var_8 C37 C38 C39 C40 125.025 20.000 1
GP7 CONST_1 C38 C39 C40 C41 179.996 0.000 0
GP7 var_9 C39 C40 C41 C42 124.974 20.000 1
GP7 var_10 C40 C41 C42 C43 124.993 20.000 1
GP7 CONST_2 C41 C42 C43 C44 180.000 0.000 0
GP7 var_11 C42 C43 C44 C45 124.990 20.000 1
GP7 var_12 C43 C44 C45 C46 180.000 20.000 3
GP7 var_13 C44 C45 C46 H46 -179.956 20.000 3
GP7 var_14 O31 C31 O2 C2 0.112 20.000 1
GP7 var_15 C31 O2 C2 C3 -149.418 20.000 1
GP7 var_16 O2 C2 C1 O3P 68.316 20.000 3
GP7 var_17 C2 C1 O3P P -179.998 20.000 1
GP7 var_18 C1 O3P P O1P -55.004 20.000 1
GP7 var_19 O3P P O4P C351 175.004 20.000 1
GP7 var_20 P O4P C351 C361 -179.995 20.000 1
GP7 var_21 O4P C351 C361 N1 64.991 20.000 3
GP7 var_22 C351 C361 N1 H67 -180.000 20.000 1
GP7 var_23 O2 C2 C3 O3 -66.738 20.000 3
GP7 var_24 C2 C3 O3 C11 -179.977 20.000 1
GP7 var_25 C3 O3 C11 C12 -179.990 20.000 1
GP7 var_26 O3 C11 C12 C13 179.980 20.000 3
GP7 var_27 C11 C12 C13 C14 179.967 20.000 3
GP7 var_28 C12 C13 C14 C15 180.000 20.000 3
GP7 var_29 C13 C14 C15 C16 -179.964 20.000 3
GP7 var_30 C14 C15 C16 C17 180.000 20.000 3
GP7 var_31 C15 C16 C17 C18 179.958 20.000 3
GP7 var_32 C16 C17 C18 C19 -179.991 20.000 3
GP7 var_33 C17 C18 C19 C20 -179.949 20.000 3
GP7 var_34 C18 C19 C20 C21 -179.958 20.000 3
GP7 var_35 C19 C20 C21 C22 179.991 20.000 3
GP7 var_36 C20 C21 C22 C23 179.949 20.000 3
GP7 var_37 C21 C22 C23 C24 180.000 20.000 3
GP7 var_38 C22 C23 C24 C25 -179.964 20.000 3
GP7 var_39 C23 C24 C25 H25 -179.999 20.000 3
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
GP7 chir_01 C2 C1 O2 C3 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
GP7 plan-1 C11 0.020
GP7 plan-1 O3 0.020
GP7 plan-1 O11 0.020
GP7 plan-1 C12 0.020
GP7 plan-2 C31 0.020
GP7 plan-2 O2 0.020
GP7 plan-2 O31 0.020
GP7 plan-2 C32 0.020
GP7 plan-3 C39 0.020
GP7 plan-3 C38 0.020
GP7 plan-3 C40 0.020
GP7 plan-3 H39 0.020
GP7 plan-3 C41 0.020
GP7 plan-3 H40 0.020
GP7 plan-4 C42 0.020
GP7 plan-4 C41 0.020
GP7 plan-4 C43 0.020
GP7 plan-4 H42 0.020
GP7 plan-4 C44 0.020
GP7 plan-4 H43 0.020
GP7 plan-5 N1 0.020
GP7 plan-5 C361 0.020
GP7 plan-5 H67 0.020
GP7 plan-5 H68 0.020
# ------------------------------------------------------
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