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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
CDG CDG 'METHYL 4,6-O-[(1R)-1-CARBOXYETHYLIDE' non-polymer 33 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CDG
#
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
CDG O8B O OC -0.500 0.000 0.000 0.000
CDG C8 C C 0.000 -1.093 0.387 -0.471
CDG O8A O OC -0.500 -1.456 0.004 -1.605
CDG C7 C CT 0.000 -1.971 1.313 0.329
CDG C9 C CH3 0.000 -1.657 2.761 -0.055
CDG H9C3 H H 0.000 -1.849 2.904 -1.087
CDG H9C2 H H 0.000 -2.266 3.417 0.512
CDG H9C1 H H 0.000 -0.637 2.966 0.145
CDG O4 O O2 0.000 -3.339 1.035 0.035
CDG C4 C CH1 0.000 -3.533 -0.380 0.201
CDG H4 H H 0.000 -2.844 -0.921 -0.463
CDG C3 C CH1 0.000 -4.970 -0.764 -0.144
CDG H3 H H 0.000 -5.067 -1.859 -0.149
CDG O3 O OH1 0.000 -5.308 -0.247 -1.431
CDG HB H H 0.000 -6.218 -0.491 -1.647
CDG C2 C CH1 0.000 -5.911 -0.176 0.889
CDG H2 H H 0.000 -5.900 0.920 0.815
CDG O2 O OH1 0.000 -7.236 -0.659 0.660
CDG HA H H 0.000 -7.834 -0.282 1.319
CDG O6 O O2 0.000 -1.709 1.128 1.717
CDG C6 C CH2 0.000 -1.801 -0.272 1.987
CDG H6C1 H H 0.000 -1.590 -0.461 3.041
CDG H6C2 H H 0.000 -1.083 -0.816 1.370
CDG C5 C CH1 0.000 -3.224 -0.745 1.656
CDG H5 H H 0.000 -3.299 -1.833 1.794
CDG O5 O O2 0.000 -4.138 -0.077 2.526
CDG C1 C CH1 0.000 -5.440 -0.602 2.281
CDG H1 H H 0.000 -5.409 -1.699 2.336
CDG O1 O O2 0.000 -6.349 -0.103 3.264
CDG C10 C CH3 0.000 -5.858 -0.532 4.536
CDG H103 H H 0.000 -5.822 -1.590 4.562
CDG H102 H H 0.000 -4.885 -0.142 4.689
CDG H101 H H 0.000 -6.503 -0.182 5.300
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
CDG O8B n/a C8 START
CDG C8 O8B C7 .
CDG O8A C8 . .
CDG C7 C8 O6 .
CDG C9 C7 H9C1 .
CDG H9C3 C9 . .
CDG H9C2 C9 . .
CDG H9C1 C9 . .
CDG O4 C7 C4 .
CDG C4 O4 C3 .
CDG H4 C4 . .
CDG C3 C4 C2 .
CDG H3 C3 . .
CDG O3 C3 HB .
CDG HB O3 . .
CDG C2 C3 O2 .
CDG H2 C2 . .
CDG O2 C2 HA .
CDG HA O2 . .
CDG O6 C7 C6 .
CDG C6 O6 C5 .
CDG H6C1 C6 . .
CDG H6C2 C6 . .
CDG C5 C6 O5 .
CDG H5 C5 . .
CDG O5 C5 C1 .
CDG C1 O5 O1 .
CDG H1 C1 . .
CDG O1 C1 C10 .
CDG C10 O1 H101 .
CDG H103 C10 . .
CDG H102 C10 . .
CDG H101 C10 . END
CDG C1 C2 . ADD
CDG C4 C5 . 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
CDG C1 C2 single 1.524 0.020
CDG O1 C1 single 1.426 0.020
CDG C1 O5 single 1.426 0.020
CDG H1 C1 single 1.099 0.020
CDG C2 C3 single 1.524 0.020
CDG O2 C2 single 1.432 0.020
CDG H2 C2 single 1.099 0.020
CDG C3 C4 single 1.524 0.020
CDG O3 C3 single 1.432 0.020
CDG H3 C3 single 1.099 0.020
CDG C4 C5 single 1.524 0.020
CDG C4 O4 single 1.426 0.020
CDG H4 C4 single 1.099 0.020
CDG C5 C6 single 1.524 0.020
CDG O5 C5 single 1.426 0.020
CDG H5 C5 single 1.099 0.020
CDG C6 O6 single 1.426 0.020
CDG H6C1 C6 single 1.092 0.020
CDG H6C2 C6 single 1.092 0.020
CDG C7 C8 single 1.507 0.020
CDG C9 C7 single 1.524 0.020
CDG O4 C7 single 1.426 0.020
CDG O6 C7 single 1.426 0.020
CDG O8A C8 deloc 1.250 0.020
CDG C8 O8B deloc 1.250 0.020
CDG H9C1 C9 single 1.059 0.020
CDG H9C2 C9 single 1.059 0.020
CDG H9C3 C9 single 1.059 0.020
CDG C10 O1 single 1.426 0.020
CDG HA O2 single 0.967 0.020
CDG HB O3 single 0.967 0.020
CDG H101 C10 single 1.059 0.020
CDG H102 C10 single 1.059 0.020
CDG H103 C10 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
CDG O8B C8 O8A 123.000 3.000
CDG O8B C8 C7 118.500 3.000
CDG O8A C8 C7 118.500 3.000
CDG C8 C7 C9 109.470 3.000
CDG C8 C7 O4 109.470 3.000
CDG C8 C7 O6 109.470 3.000
CDG C9 C7 O4 109.470 3.000
CDG C9 C7 O6 109.470 3.000
CDG O4 C7 O6 109.500 3.000
CDG C7 C9 H9C3 109.470 3.000
CDG C7 C9 H9C2 109.470 3.000
CDG C7 C9 H9C1 109.470 3.000
CDG H9C3 C9 H9C2 109.470 3.000
CDG H9C3 C9 H9C1 109.470 3.000
CDG H9C2 C9 H9C1 109.470 3.000
CDG C7 O4 C4 111.800 3.000
CDG O4 C4 H4 109.470 3.000
CDG O4 C4 C3 109.470 3.000
CDG O4 C4 C5 109.470 3.000
CDG H4 C4 C3 108.340 3.000
CDG H4 C4 C5 108.340 3.000
CDG C3 C4 C5 111.000 3.000
CDG C4 C3 H3 108.340 3.000
CDG C4 C3 O3 109.470 3.000
CDG C4 C3 C2 111.000 3.000
CDG H3 C3 O3 109.470 3.000
CDG H3 C3 C2 108.340 3.000
CDG O3 C3 C2 109.470 3.000
CDG C3 O3 HB 109.470 3.000
CDG C3 C2 H2 108.340 3.000
CDG C3 C2 O2 109.470 3.000
CDG C3 C2 C1 111.000 3.000
CDG H2 C2 O2 109.470 3.000
CDG H2 C2 C1 108.340 3.000
CDG O2 C2 C1 109.470 3.000
CDG C2 O2 HA 109.470 3.000
CDG C7 O6 C6 111.800 3.000
CDG O6 C6 H6C1 109.470 3.000
CDG O6 C6 H6C2 109.470 3.000
CDG O6 C6 C5 109.470 3.000
CDG H6C1 C6 H6C2 107.900 3.000
CDG H6C1 C6 C5 109.470 3.000
CDG H6C2 C6 C5 109.470 3.000
CDG C6 C5 H5 108.340 3.000
CDG C6 C5 O5 109.470 3.000
CDG C6 C5 C4 111.000 3.000
CDG H5 C5 O5 109.470 3.000
CDG H5 C5 C4 108.340 3.000
CDG O5 C5 C4 109.470 3.000
CDG C5 O5 C1 111.800 3.000
CDG O5 C1 H1 109.470 3.000
CDG O5 C1 O1 109.470 3.000
CDG O5 C1 C2 109.470 3.000
CDG H1 C1 O1 109.470 3.000
CDG H1 C1 C2 108.340 3.000
CDG O1 C1 C2 109.470 3.000
CDG C1 O1 C10 111.800 3.000
CDG O1 C10 H103 109.470 3.000
CDG O1 C10 H102 109.470 3.000
CDG O1 C10 H101 109.470 3.000
CDG H103 C10 H102 109.470 3.000
CDG H103 C10 H101 109.470 3.000
CDG H102 C10 H101 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
CDG var_1 O8B C8 C7 O6 -26.464 20.000 1
CDG var_2 C8 C7 C9 H9C1 -59.465 20.000 1
CDG var_3 C8 C7 O4 C4 60.000 20.000 1
CDG var_4 C7 O4 C4 C3 180.000 20.000 1
CDG var_5 O4 C4 C5 C6 -60.000 20.000 3
CDG var_6 O4 C4 C3 C2 -60.000 20.000 3
CDG var_7 C4 C3 O3 HB -179.966 20.000 1
CDG var_8 C4 C3 C2 O2 180.000 20.000 3
CDG var_9 C3 C2 O2 HA -179.942 20.000 1
CDG var_10 C8 C7 O6 C6 -60.000 20.000 1
CDG var_11 C7 O6 C6 C5 -60.000 20.000 1
CDG var_12 O6 C6 C5 O5 -60.000 20.000 3
CDG var_13 C6 C5 O5 C1 180.000 20.000 1
CDG var_14 C5 O5 C1 O1 180.000 20.000 1
CDG var_15 O5 C1 C2 C3 60.000 20.000 3
CDG var_16 O5 C1 O1 C10 -59.893 20.000 1
CDG var_17 C1 O1 C10 H101 179.952 20.000 1
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
CDG chir_01 C1 C2 O1 O5 positiv
CDG chir_02 C2 C1 C3 O2 negativ
CDG chir_03 C3 C2 C4 O3 positiv
CDG chir_04 C4 C3 C5 O4 positiv
CDG chir_05 C5 C4 C6 O5 negativ
CDG chir_06 C7 C8 C9 O4 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
CDG plan-1 C8 0.020
CDG plan-1 C7 0.000
CDG plan-1 O8A 0.000
CDG plan-1 O8B 0.000
# ------------------------------------------------------
|
