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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
CMG CMG '6-O-CYCLOHEXYLMETHYL GUANINE ' non-polymer 35 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CMG
#
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
CMG N2 N NH2 0.000 0.000 0.000 0.000
CMG H22 H H 0.000 0.092 -0.016 1.011
CMG H21 H H 0.000 0.839 0.064 -0.568
CMG C2 C CR6 0.000 -1.249 -0.064 -0.595
CMG N3 N NRD6 0.000 -1.331 -0.034 -1.915
CMG C4 C CR56 0.000 -2.513 -0.093 -2.519
CMG N9 N NR15 0.000 -2.931 -0.085 -3.825
CMG H9 H H 0.000 -2.323 -0.025 -4.667
CMG C8 C CR15 0.000 -4.293 -0.170 -3.818
CMG H8 H H 0.000 -4.919 -0.184 -4.701
CMG N7 N NRD5 0.000 -4.728 -0.231 -2.593
CMG C5 C CR56 0.000 -3.677 -0.187 -1.738
CMG C6 C CR6 0.000 -3.541 -0.216 -0.342
CMG N1 N NRD6 0.000 -2.324 -0.158 0.179
CMG O6 O O2 0.000 -4.631 -0.308 0.457
CMG C9 C CH2 0.000 -4.157 -0.313 1.804
CMG H92 H H 0.000 -3.608 0.611 1.999
CMG H91 H H 0.000 -3.493 -1.167 1.952
CMG C10 C CH1 0.000 -5.344 -0.415 2.763
CMG H10 H H 0.000 -5.896 -1.345 2.565
CMG C15 C CH2 0.000 -6.272 0.782 2.554
CMG H152 H H 0.000 -6.634 0.786 1.524
CMG H151 H H 0.000 -5.723 1.706 2.749
CMG C14 C CH2 0.000 -7.460 0.681 3.514
CMG H142 H H 0.000 -8.009 -0.242 3.316
CMG H141 H H 0.000 -8.122 1.536 3.364
CMG C13 C CH2 0.000 -6.951 0.675 4.956
CMG H132 H H 0.000 -7.799 0.604 5.641
CMG H131 H H 0.000 -6.403 1.599 5.152
CMG C12 C CH2 0.000 -6.024 -0.524 5.164
CMG H122 H H 0.000 -6.574 -1.447 4.968
CMG H121 H H 0.000 -5.663 -0.529 6.195
CMG C11 C CH2 0.000 -4.836 -0.422 4.206
CMG H111 H H 0.000 -4.173 -1.276 4.356
CMG H112 H H 0.000 -4.288 0.502 4.404
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
CMG N2 n/a C2 START
CMG H22 N2 . .
CMG H21 N2 . .
CMG C2 N2 N3 .
CMG N3 C2 C4 .
CMG C4 N3 N9 .
CMG N9 C4 C8 .
CMG H9 N9 . .
CMG C8 N9 N7 .
CMG H8 C8 . .
CMG N7 C8 C5 .
CMG C5 N7 C6 .
CMG C6 C5 O6 .
CMG N1 C6 . .
CMG O6 C6 C9 .
CMG C9 O6 C10 .
CMG H92 C9 . .
CMG H91 C9 . .
CMG C10 C9 C15 .
CMG H10 C10 . .
CMG C15 C10 C14 .
CMG H152 C15 . .
CMG H151 C15 . .
CMG C14 C15 C13 .
CMG H142 C14 . .
CMG H141 C14 . .
CMG C13 C14 C12 .
CMG H132 C13 . .
CMG H131 C13 . .
CMG C12 C13 C11 .
CMG H122 C12 . .
CMG H121 C12 . .
CMG C11 C12 H112 .
CMG H111 C11 . .
CMG H112 C11 . END
CMG N1 C2 . ADD
CMG C4 C5 . ADD
CMG C10 C11 . 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
CMG N1 C2 double 1.350 0.020
CMG N1 C6 single 1.350 0.020
CMG N3 C2 single 1.350 0.020
CMG C2 N2 single 1.355 0.020
CMG C4 N3 double 1.355 0.020
CMG C4 C5 single 1.490 0.020
CMG N9 C4 single 1.340 0.020
CMG C6 C5 double 1.490 0.020
CMG C5 N7 single 1.350 0.020
CMG O6 C6 single 1.370 0.020
CMG C9 O6 single 1.426 0.020
CMG C10 C9 single 1.524 0.020
CMG H92 C9 single 1.092 0.020
CMG H91 C9 single 1.092 0.020
CMG N7 C8 double 1.350 0.020
CMG C8 N9 single 1.350 0.020
CMG H8 C8 single 1.083 0.020
CMG H9 N9 single 1.040 0.020
CMG H22 N2 single 1.010 0.020
CMG H21 N2 single 1.010 0.020
CMG C10 C11 single 1.524 0.020
CMG C15 C10 single 1.524 0.020
CMG H10 C10 single 1.099 0.020
CMG C11 C12 single 1.524 0.020
CMG H112 C11 single 1.092 0.020
CMG H111 C11 single 1.092 0.020
CMG C12 C13 single 1.524 0.020
CMG H122 C12 single 1.092 0.020
CMG H121 C12 single 1.092 0.020
CMG C13 C14 single 1.524 0.020
CMG H132 C13 single 1.092 0.020
CMG H131 C13 single 1.092 0.020
CMG C14 C15 single 1.524 0.020
CMG H142 C14 single 1.092 0.020
CMG H141 C14 single 1.092 0.020
CMG H152 C15 single 1.092 0.020
CMG H151 C15 single 1.092 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
CMG H22 N2 H21 120.000 3.000
CMG H22 N2 C2 120.000 3.000
CMG H21 N2 C2 120.000 3.000
CMG N2 C2 N3 120.000 3.000
CMG N2 C2 N1 120.000 3.000
CMG N3 C2 N1 120.000 3.000
CMG C2 N3 C4 120.000 3.000
CMG N3 C4 N9 132.000 3.000
CMG N3 C4 C5 120.000 3.000
CMG N9 C4 C5 108.000 3.000
CMG C4 N9 H9 126.000 3.000
CMG C4 N9 C8 108.000 3.000
CMG H9 N9 C8 126.000 3.000
CMG N9 C8 H8 126.000 3.000
CMG N9 C8 N7 108.000 3.000
CMG H8 C8 N7 126.000 3.000
CMG C8 N7 C5 108.000 3.000
CMG N7 C5 C6 132.000 3.000
CMG N7 C5 C4 108.000 3.000
CMG C6 C5 C4 120.000 3.000
CMG C5 C6 N1 120.000 3.000
CMG C5 C6 O6 120.000 3.000
CMG N1 C6 O6 120.000 3.000
CMG C6 N1 C2 120.000 3.000
CMG C6 O6 C9 120.000 3.000
CMG O6 C9 H92 109.470 3.000
CMG O6 C9 H91 109.470 3.000
CMG O6 C9 C10 109.470 3.000
CMG H92 C9 H91 107.900 3.000
CMG H92 C9 C10 109.470 3.000
CMG H91 C9 C10 109.470 3.000
CMG C9 C10 H10 108.340 3.000
CMG C9 C10 C15 109.470 3.000
CMG C9 C10 C11 109.470 3.000
CMG H10 C10 C15 108.340 3.000
CMG H10 C10 C11 108.340 3.000
CMG C15 C10 C11 109.470 3.000
CMG C10 C15 H152 109.470 3.000
CMG C10 C15 H151 109.470 3.000
CMG C10 C15 C14 111.000 3.000
CMG H152 C15 H151 107.900 3.000
CMG H152 C15 C14 109.470 3.000
CMG H151 C15 C14 109.470 3.000
CMG C15 C14 H142 109.470 3.000
CMG C15 C14 H141 109.470 3.000
CMG C15 C14 C13 111.000 3.000
CMG H142 C14 H141 107.900 3.000
CMG H142 C14 C13 109.470 3.000
CMG H141 C14 C13 109.470 3.000
CMG C14 C13 H132 109.470 3.000
CMG C14 C13 H131 109.470 3.000
CMG C14 C13 C12 111.000 3.000
CMG H132 C13 H131 107.900 3.000
CMG H132 C13 C12 109.470 3.000
CMG H131 C13 C12 109.470 3.000
CMG C13 C12 H122 109.470 3.000
CMG C13 C12 H121 109.470 3.000
CMG C13 C12 C11 111.000 3.000
CMG H122 C12 H121 107.900 3.000
CMG H122 C12 C11 109.470 3.000
CMG H121 C12 C11 109.470 3.000
CMG C12 C11 H111 109.470 3.000
CMG C12 C11 H112 109.470 3.000
CMG C12 C11 C10 111.000 3.000
CMG H111 C11 H112 107.900 3.000
CMG H111 C11 C10 109.470 3.000
CMG H112 C11 C10 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
CMG CONST_1 H21 N2 C2 N3 -0.349 0.000 0
CMG CONST_2 N2 C2 N3 C4 180.000 0.000 0
CMG CONST_3 C2 N3 C4 N9 180.000 0.000 0
CMG CONST_4 N3 C4 C5 N7 180.000 0.000 0
CMG CONST_5 N3 C4 N9 C8 180.000 0.000 0
CMG CONST_6 C4 N9 C8 N7 0.000 0.000 0
CMG CONST_7 N9 C8 N7 C5 0.000 0.000 0
CMG CONST_8 C8 N7 C5 C6 180.000 0.000 0
CMG CONST_9 N7 C5 C6 O6 0.000 0.000 0
CMG CONST_10 C5 C6 N1 C2 0.000 0.000 0
CMG CONST_11 C6 N1 C2 N2 180.000 0.000 0
CMG var_1 C5 C6 O6 C9 -179.967 20.000 1
CMG var_2 C6 O6 C9 C10 -179.997 20.000 1
CMG var_3 O6 C9 C10 C15 -60.025 20.000 3
CMG var_4 C9 C10 C11 C12 180.000 20.000 3
CMG var_5 C9 C10 C15 C14 180.000 20.000 3
CMG var_6 C10 C15 C14 C13 60.000 20.000 3
CMG var_7 C15 C14 C13 C12 -60.000 20.000 3
CMG var_8 C14 C13 C12 C11 60.000 20.000 3
CMG var_9 C13 C12 C11 C10 -60.000 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
CMG chir_01 C10 C9 C11 C15 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
CMG plan-1 N1 0.020
CMG plan-1 C2 0.020
CMG plan-1 C6 0.020
CMG plan-1 N3 0.020
CMG plan-1 N2 0.020
CMG plan-1 C4 0.020
CMG plan-1 C5 0.020
CMG plan-1 N9 0.020
CMG plan-1 N7 0.020
CMG plan-1 C8 0.020
CMG plan-1 O6 0.020
CMG plan-1 H8 0.020
CMG plan-1 H9 0.020
CMG plan-1 H22 0.020
CMG plan-1 H21 0.020
CMG plan-2 N2 0.020
CMG plan-2 C2 0.020
CMG plan-2 H22 0.020
CMG plan-2 H21 0.020
# ------------------------------------------------------
|
