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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
GSG GSG '"1S,3AS,8AS-TRIMETHYL-1-OXIDO-1,2,3,' non-polymer 55 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_GSG
#
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
GSG O3 O O -1.000 0.000 0.000 0.000
GSG N3 N NT 1.000 -0.621 -1.182 0.271
GSG C22 C CH3 0.000 -0.259 -2.174 -0.794
GSG H223 H H 0.000 -0.109 -1.673 -1.718
GSG H222 H H 0.000 0.634 -2.681 -0.526
GSG H221 H H 0.000 -1.040 -2.883 -0.907
GSG C15 C CH1 0.000 -2.097 -1.011 0.411
GSG H15 H H 0.000 -2.535 -2.016 0.337
GSG N2 N NT 0.000 -2.931 -0.137 -0.398
GSG C14 C CH3 0.000 -3.040 -0.244 -1.832
GSG H143 H H 0.000 -2.511 0.554 -2.281
GSG H142 H H 0.000 -2.629 -1.166 -2.143
GSG H141 H H 0.000 -4.060 -0.196 -2.106
GSG C21 C CH2 0.000 -0.239 -1.734 1.665
GSG H211 H H 0.000 0.562 -1.138 2.107
GSG H212 H H 0.000 0.082 -2.775 1.591
GSG C20 C CH2 0.000 -1.505 -1.644 2.556
GSG H201 H H 0.000 -1.283 -1.347 3.583
GSG H202 H H 0.000 -2.087 -2.568 2.563
GSG C16 C CT 0.000 -2.302 -0.549 1.873
GSG C19 C CH3 0.000 -1.750 0.844 2.258
GSG H193 H H 0.000 -0.791 0.740 2.700
GSG H192 H H 0.000 -1.671 1.450 1.391
GSG H191 H H 0.000 -2.404 1.310 2.951
GSG C17 C CR6 0.000 -3.789 -0.429 1.773
GSG C13 C CR6 0.000 -4.098 -0.104 0.421
GSG C12 C CR16 0.000 -5.405 0.171 0.058
GSG H12 H H 0.000 -5.654 0.439 -0.961
GSG C11 C CR16 0.000 -6.395 0.093 1.044
GSG H11 H H 0.000 -7.425 0.299 0.780
GSG C18 C CR16 0.000 -4.761 -0.509 2.749
GSG H18 H H 0.000 -4.510 -0.763 3.772
GSG C10 C CR6 0.000 -6.078 -0.249 2.371
GSG O2 O O2 0.000 -7.071 -0.314 3.302
GSG C7 C C 0.000 -7.687 -1.577 3.438
GSG O1 O O 0.000 -7.356 -2.548 2.769
GSG N1 N NH1 0.000 -8.671 -1.513 4.406
GSG HN1 H H 0.000 -8.797 -0.616 4.852
GSG C1 C CR6 0.000 -9.523 -2.551 4.850
GSG C6 C CR16 0.000 -9.395 -3.806 4.274
GSG H6 H H 0.000 -8.657 -3.980 3.501
GSG C5 C CR16 0.000 -10.227 -4.843 4.699
GSG H5 H H 0.000 -10.135 -5.827 4.256
GSG C4 C CR16 0.000 -11.175 -4.612 5.695
GSG H4 H H 0.000 -11.819 -5.417 6.026
GSG C3 C CR16 0.000 -11.293 -3.345 6.265
GSG H3 H H 0.000 -12.031 -3.166 7.038
GSG C2 C CR6 0.000 -10.462 -2.308 5.842
GSG C8 C CH2 0.000 -10.611 -0.962 6.470
GSG H81 H H 0.000 -11.657 -0.837 6.758
GSG H82 H H 0.000 -10.348 -0.209 5.724
GSG C9 C CH3 0.000 -9.721 -0.796 7.698
GSG H93 H H 0.000 -8.706 -0.918 7.421
GSG H92 H H 0.000 -9.859 0.172 8.109
GSG H91 H H 0.000 -9.977 -1.525 8.424
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
GSG O3 n/a N3 START
GSG N3 O3 C21 .
GSG C22 N3 H221 .
GSG H223 C22 . .
GSG H222 C22 . .
GSG H221 C22 . .
GSG C15 N3 N2 .
GSG H15 C15 . .
GSG N2 C15 C14 .
GSG C14 N2 H141 .
GSG H143 C14 . .
GSG H142 C14 . .
GSG H141 C14 . .
GSG C21 N3 C20 .
GSG H211 C21 . .
GSG H212 C21 . .
GSG C20 C21 C16 .
GSG H201 C20 . .
GSG H202 C20 . .
GSG C16 C20 C17 .
GSG C19 C16 H191 .
GSG H193 C19 . .
GSG H192 C19 . .
GSG H191 C19 . .
GSG C17 C16 C18 .
GSG C13 C17 C12 .
GSG C12 C13 C11 .
GSG H12 C12 . .
GSG C11 C12 H11 .
GSG H11 C11 . .
GSG C18 C17 C10 .
GSG H18 C18 . .
GSG C10 C18 O2 .
GSG O2 C10 C7 .
GSG C7 O2 N1 .
GSG O1 C7 . .
GSG N1 C7 C1 .
GSG HN1 N1 . .
GSG C1 N1 C6 .
GSG C6 C1 C5 .
GSG H6 C6 . .
GSG C5 C6 C4 .
GSG H5 C5 . .
GSG C4 C5 C3 .
GSG H4 C4 . .
GSG C3 C4 C2 .
GSG H3 C3 . .
GSG C2 C3 C8 .
GSG C8 C2 C9 .
GSG H81 C8 . .
GSG H82 C8 . .
GSG C9 C8 H91 .
GSG H93 C9 . .
GSG H92 C9 . .
GSG H91 C9 . END
GSG C1 C2 . ADD
GSG C10 C11 . ADD
GSG C13 N2 . ADD
GSG C15 C16 . 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
GSG C1 C2 single 1.487 0.020
GSG C6 C1 double 1.390 0.020
GSG C1 N1 single 1.350 0.020
GSG C2 C3 double 1.390 0.020
GSG C8 C2 single 1.511 0.020
GSG C3 C4 single 1.390 0.020
GSG H3 C3 single 1.083 0.020
GSG C4 C5 double 1.390 0.020
GSG H4 C4 single 1.083 0.020
GSG C5 C6 single 1.390 0.020
GSG H5 C5 single 1.083 0.020
GSG H6 C6 single 1.083 0.020
GSG N1 C7 single 1.330 0.020
GSG HN1 N1 single 1.010 0.020
GSG O1 C7 double 1.220 0.020
GSG C7 O2 single 1.454 0.020
GSG C9 C8 single 1.513 0.020
GSG H81 C8 single 1.092 0.020
GSG H82 C8 single 1.092 0.020
GSG H91 C9 single 1.059 0.020
GSG H92 C9 single 1.059 0.020
GSG H93 C9 single 1.059 0.020
GSG O2 C10 single 1.370 0.020
GSG C10 C11 double 1.390 0.020
GSG C10 C18 single 1.390 0.020
GSG C11 C12 single 1.390 0.020
GSG H11 C11 single 1.083 0.020
GSG C12 C13 double 1.390 0.020
GSG H12 C12 single 1.083 0.020
GSG C13 N2 single 1.405 0.020
GSG C13 C17 single 1.487 0.020
GSG C14 N2 single 1.469 0.020
GSG N2 C15 single 1.469 0.020
GSG H141 C14 single 1.059 0.020
GSG H142 C14 single 1.059 0.020
GSG H143 C14 single 1.059 0.020
GSG C15 C16 single 1.524 0.020
GSG C15 N3 single 1.469 0.020
GSG H15 C15 single 1.099 0.020
GSG C17 C16 single 1.500 0.020
GSG C19 C16 single 1.524 0.020
GSG C16 C20 single 1.524 0.020
GSG C18 C17 double 1.390 0.020
GSG H18 C18 single 1.083 0.020
GSG H191 C19 single 1.059 0.020
GSG H192 C19 single 1.059 0.020
GSG H193 C19 single 1.059 0.020
GSG C20 C21 single 1.524 0.020
GSG H201 C20 single 1.092 0.020
GSG H202 C20 single 1.092 0.020
GSG C21 N3 single 1.469 0.020
GSG H211 C21 single 1.092 0.020
GSG H212 C21 single 1.092 0.020
GSG N3 O3 single 1.250 0.020
GSG C22 N3 single 1.469 0.020
GSG H221 C22 single 1.059 0.020
GSG H222 C22 single 1.059 0.020
GSG H223 C22 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
GSG O3 N3 C22 109.500 3.000
GSG O3 N3 C15 109.500 3.000
GSG O3 N3 C21 109.500 3.000
GSG C22 N3 C15 109.470 3.000
GSG C22 N3 C21 109.470 3.000
GSG C15 N3 C21 109.470 3.000
GSG N3 C22 H223 109.470 3.000
GSG N3 C22 H222 109.470 3.000
GSG N3 C22 H221 109.470 3.000
GSG H223 C22 H222 109.470 3.000
GSG H223 C22 H221 109.470 3.000
GSG H222 C22 H221 109.470 3.000
GSG N3 C15 H15 109.500 3.000
GSG N3 C15 N2 109.500 3.000
GSG N3 C15 C16 109.500 3.000
GSG H15 C15 N2 109.500 3.000
GSG H15 C15 C16 108.340 3.000
GSG N2 C15 C16 109.500 3.000
GSG C15 N2 C14 109.470 3.000
GSG C15 N2 C13 109.500 3.000
GSG C14 N2 C13 109.500 3.000
GSG N2 C14 H143 109.470 3.000
GSG N2 C14 H142 109.470 3.000
GSG N2 C14 H141 109.470 3.000
GSG H143 C14 H142 109.470 3.000
GSG H143 C14 H141 109.470 3.000
GSG H142 C14 H141 109.470 3.000
GSG N3 C21 H211 109.470 3.000
GSG N3 C21 H212 109.470 3.000
GSG N3 C21 C20 109.470 3.000
GSG H211 C21 H212 107.900 3.000
GSG H211 C21 C20 109.470 3.000
GSG H212 C21 C20 109.470 3.000
GSG C21 C20 H201 109.470 3.000
GSG C21 C20 H202 109.470 3.000
GSG C21 C20 C16 111.000 3.000
GSG H201 C20 H202 107.900 3.000
GSG H201 C20 C16 109.470 3.000
GSG H202 C20 C16 109.470 3.000
GSG C20 C16 C19 111.000 3.000
GSG C20 C16 C17 109.500 3.000
GSG C20 C16 C15 111.000 3.000
GSG C19 C16 C17 109.500 3.000
GSG C19 C16 C15 111.000 3.000
GSG C17 C16 C15 109.500 3.000
GSG C16 C19 H193 109.470 3.000
GSG C16 C19 H192 109.470 3.000
GSG C16 C19 H191 109.470 3.000
GSG H193 C19 H192 109.470 3.000
GSG H193 C19 H191 109.470 3.000
GSG H192 C19 H191 109.470 3.000
GSG C16 C17 C13 120.000 3.000
GSG C16 C17 C18 120.000 3.000
GSG C13 C17 C18 120.000 3.000
GSG C17 C13 C12 120.000 3.000
GSG C17 C13 N2 120.000 3.000
GSG C12 C13 N2 120.000 3.000
GSG C13 C12 H12 120.000 3.000
GSG C13 C12 C11 120.000 3.000
GSG H12 C12 C11 120.000 3.000
GSG C12 C11 H11 120.000 3.000
GSG C12 C11 C10 120.000 3.000
GSG H11 C11 C10 120.000 3.000
GSG C17 C18 H18 120.000 3.000
GSG C17 C18 C10 120.000 3.000
GSG H18 C18 C10 120.000 3.000
GSG C18 C10 O2 120.000 3.000
GSG C18 C10 C11 120.000 3.000
GSG O2 C10 C11 120.000 3.000
GSG C10 O2 C7 120.000 3.000
GSG O2 C7 O1 119.000 3.000
GSG O2 C7 N1 118.000 3.000
GSG O1 C7 N1 123.000 3.000
GSG C7 N1 HN1 120.000 3.000
GSG C7 N1 C1 120.000 3.000
GSG HN1 N1 C1 120.000 3.000
GSG N1 C1 C6 120.000 3.000
GSG N1 C1 C2 120.000 3.000
GSG C6 C1 C2 120.000 3.000
GSG C1 C6 H6 120.000 3.000
GSG C1 C6 C5 120.000 3.000
GSG H6 C6 C5 120.000 3.000
GSG C6 C5 H5 120.000 3.000
GSG C6 C5 C4 120.000 3.000
GSG H5 C5 C4 120.000 3.000
GSG C5 C4 H4 120.000 3.000
GSG C5 C4 C3 120.000 3.000
GSG H4 C4 C3 120.000 3.000
GSG C4 C3 H3 120.000 3.000
GSG C4 C3 C2 120.000 3.000
GSG H3 C3 C2 120.000 3.000
GSG C3 C2 C8 120.000 3.000
GSG C3 C2 C1 120.000 3.000
GSG C8 C2 C1 120.000 3.000
GSG C2 C8 H81 109.470 3.000
GSG C2 C8 H82 109.470 3.000
GSG C2 C8 C9 109.500 3.000
GSG H81 C8 H82 107.900 3.000
GSG H81 C8 C9 109.470 3.000
GSG H82 C8 C9 109.470 3.000
GSG C8 C9 H93 109.470 3.000
GSG C8 C9 H92 109.470 3.000
GSG C8 C9 H91 109.470 3.000
GSG H93 C9 H92 109.470 3.000
GSG H93 C9 H91 109.470 3.000
GSG H92 C9 H91 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
GSG var_1 O3 N3 C22 H221 -151.786 20.000 1
GSG var_2 O3 N3 C15 N2 30.000 20.000 1
GSG var_3 N3 C15 C16 C20 -60.000 20.000 1
GSG var_4 N3 C15 N2 C14 60.000 20.000 1
GSG var_5 C15 N2 C14 H141 133.661 20.000 1
GSG var_6 O3 N3 C21 C20 120.000 20.000 1
GSG var_7 N3 C21 C20 C16 -30.000 20.000 3
GSG var_8 C21 C20 C16 C17 150.000 20.000 1
GSG var_9 C20 C16 C19 H191 -105.049 20.000 1
GSG var_10 C20 C16 C17 C18 60.000 20.000 1
GSG CONST_1 C16 C17 C13 C12 180.000 0.000 0
GSG var_11 C17 C13 N2 C15 30.000 20.000 1
GSG CONST_2 C17 C13 C12 C11 0.000 0.000 0
GSG CONST_3 C13 C12 C11 C10 0.000 0.000 0
GSG CONST_4 C16 C17 C18 C10 180.000 0.000 0
GSG CONST_5 C17 C18 C10 O2 180.000 0.000 0
GSG CONST_6 C18 C10 C11 C12 0.000 0.000 0
GSG var_12 C18 C10 O2 C7 -90.611 20.000 1
GSG var_13 C10 O2 C7 N1 -179.973 20.000 1
GSG CONST_7 O2 C7 N1 C1 180.000 0.000 0
GSG var_14 C7 N1 C1 C6 -0.017 20.000 1
GSG CONST_8 N1 C1 C2 C3 180.000 0.000 0
GSG CONST_9 N1 C1 C6 C5 180.000 0.000 0
GSG CONST_10 C1 C6 C5 C4 0.000 0.000 0
GSG CONST_11 C6 C5 C4 C3 0.000 0.000 0
GSG CONST_12 C5 C4 C3 C2 0.000 0.000 0
GSG CONST_13 C4 C3 C2 C8 180.000 0.000 0
GSG var_15 C3 C2 C8 C9 90.087 20.000 2
GSG var_16 C2 C8 C9 H91 -60.087 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
GSG chir_01 N2 C13 C14 C15 positiv
GSG chir_02 C15 N2 C16 N3 positiv
GSG chir_03 C16 C15 C17 C19 positiv
GSG chir_04 N3 C15 C21 O3 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
GSG plan-1 C1 0.020
GSG plan-1 C2 0.020
GSG plan-1 C6 0.020
GSG plan-1 N1 0.020
GSG plan-1 C3 0.020
GSG plan-1 C4 0.020
GSG plan-1 C5 0.020
GSG plan-1 C8 0.020
GSG plan-1 H3 0.020
GSG plan-1 H4 0.020
GSG plan-1 H5 0.020
GSG plan-1 H6 0.020
GSG plan-1 HN1 0.020
GSG plan-2 N1 0.020
GSG plan-2 C1 0.020
GSG plan-2 C7 0.020
GSG plan-2 HN1 0.020
GSG plan-3 C7 0.020
GSG plan-3 N1 0.020
GSG plan-3 O1 0.020
GSG plan-3 O2 0.020
GSG plan-3 HN1 0.020
GSG plan-4 C10 0.020
GSG plan-4 O2 0.020
GSG plan-4 C11 0.020
GSG plan-4 C18 0.020
GSG plan-4 C12 0.020
GSG plan-4 C13 0.020
GSG plan-4 C17 0.020
GSG plan-4 H11 0.020
GSG plan-4 H12 0.020
GSG plan-4 N2 0.020
GSG plan-4 C16 0.020
GSG plan-4 H18 0.020
# ------------------------------------------------------
|
