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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
SCG SCG '"METHYL (2S,3R,4S)-2-(BETA-D-GLUCOPY' non-polymer 51 27 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_SCG
#
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
SCG O13 O O -0.500 0.000 0.000 0.000
SCG C12 C C 0.000 -0.965 -0.087 -0.792
SCG O14 O O2 -0.500 -0.785 0.080 -2.018
SCG C15 C CH3 0.000 0.593 0.485 -2.282
SCG H153 H H 0.000 1.261 -0.273 -1.955
SCG H152 H H 0.000 0.731 0.643 -3.323
SCG H151 H H 0.000 0.811 1.386 -1.763
SCG C2 C C 0.000 -2.260 -0.375 -0.299
SCG C1 C CH1 0.000 -3.372 -0.616 -1.283
SCG H1 H H 0.000 -3.737 0.347 -1.667
SCG C9 C CH2 0.000 -2.840 -1.460 -2.443
SCG H91 H H 0.000 -2.526 -2.436 -2.068
SCG H92 H H 0.000 -1.986 -0.954 -2.898
SCG C10 C C1 0.000 -3.926 -1.641 -3.471
SCG H10 H H 0.000 -4.880 -2.047 -3.181
SCG O16 O O 0.000 -3.727 -1.330 -4.621
SCG C3 C C1 0.000 -2.453 -0.419 1.024
SCG H3 H H 0.000 -1.619 -0.229 1.679
SCG O4 O O2 0.000 -3.655 -0.694 1.562
SCG C5 C CH1 0.000 -4.843 -0.643 0.722
SCG H5 H H 0.000 -5.677 -1.150 1.228
SCG C6 C CH1 0.000 -4.522 -1.362 -0.596
SCG H6 H H 0.000 -5.408 -1.354 -1.246
SCG C7 C C1 0.000 -4.116 -2.785 -0.310
SCG H7 H H 0.000 -3.259 -2.986 0.310
SCG C8 C C2 0.000 -4.806 -3.777 -0.817
SCG H82 H H 0.000 -4.513 -4.791 -0.611
SCG H81 H H 0.000 -5.661 -3.572 -1.435
SCG O11 O O2 0.000 -5.192 0.718 0.459
SCG C17 C CH1 0.000 -5.557 1.300 1.712
SCG H17 H H 0.000 -4.738 1.161 2.432
SCG C18 C CH1 0.000 -5.819 2.795 1.521
SCG H18 H H 0.000 -6.654 2.936 0.821
SCG O27 O OH1 0.000 -4.646 3.423 1.000
SCG H27 H H 0.000 -4.423 3.030 0.146
SCG C19 C CH1 0.000 -6.175 3.418 2.876
SCG H19 H H 0.000 -5.304 3.370 3.545
SCG O26 O OH1 0.000 -6.567 4.779 2.694
SCG H26 H H 0.000 -5.833 5.276 2.308
SCG C20 C CH1 0.000 -7.337 2.626 3.488
SCG H20 H H 0.000 -8.238 2.759 2.872
SCG O25 O OH1 0.000 -7.590 3.092 4.815
SCG H25 H H 0.000 -7.827 4.029 4.787
SCG C21 C CH1 0.000 -6.961 1.142 3.530
SCG H21 H H 0.000 -6.047 1.014 4.127
SCG O22 O O2 0.000 -6.734 0.663 2.205
SCG C23 C CH2 0.000 -8.102 0.349 4.169
SCG H231 H H 0.000 -8.985 0.403 3.529
SCG H232 H H 0.000 -8.336 0.774 5.147
SCG O24 O OH1 0.000 -7.705 -1.015 4.323
SCG H24 H H 0.000 -8.427 -1.517 4.727
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
SCG O13 n/a C12 START
SCG C12 O13 C2 .
SCG O14 C12 C15 .
SCG C15 O14 H151 .
SCG H153 C15 . .
SCG H152 C15 . .
SCG H151 C15 . .
SCG C2 C12 C3 .
SCG C1 C2 C9 .
SCG H1 C1 . .
SCG C9 C1 C10 .
SCG H91 C9 . .
SCG H92 C9 . .
SCG C10 C9 O16 .
SCG H10 C10 . .
SCG O16 C10 . .
SCG C3 C2 O4 .
SCG H3 C3 . .
SCG O4 C3 C5 .
SCG C5 O4 O11 .
SCG H5 C5 . .
SCG C6 C5 C7 .
SCG H6 C6 . .
SCG C7 C6 C8 .
SCG H7 C7 . .
SCG C8 C7 H81 .
SCG H82 C8 . .
SCG H81 C8 . .
SCG O11 C5 C17 .
SCG C17 O11 C18 .
SCG H17 C17 . .
SCG C18 C17 C19 .
SCG H18 C18 . .
SCG O27 C18 H27 .
SCG H27 O27 . .
SCG C19 C18 C20 .
SCG H19 C19 . .
SCG O26 C19 H26 .
SCG H26 O26 . .
SCG C20 C19 C21 .
SCG H20 C20 . .
SCG O25 C20 H25 .
SCG H25 O25 . .
SCG C21 C20 C23 .
SCG H21 C21 . .
SCG O22 C21 . .
SCG C23 C21 O24 .
SCG H231 C23 . .
SCG H232 C23 . .
SCG O24 C23 H24 .
SCG H24 O24 . END
SCG C1 C6 . ADD
SCG C17 O22 . 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
SCG O16 C10 double 1.220 0.020
SCG C10 C9 single 1.510 0.020
SCG H10 C10 single 1.077 0.020
SCG C9 C1 single 1.524 0.020
SCG H91 C9 single 1.092 0.020
SCG H92 C9 single 1.092 0.020
SCG C1 C6 single 1.524 0.020
SCG C1 C2 single 1.500 0.020
SCG H1 C1 single 1.099 0.020
SCG C7 C6 single 1.510 0.020
SCG C6 C5 single 1.524 0.020
SCG H6 C6 single 1.099 0.020
SCG C8 C7 double 1.320 0.020
SCG H7 C7 single 1.077 0.020
SCG H81 C8 single 1.077 0.020
SCG H82 C8 single 1.077 0.020
SCG C5 O4 single 1.426 0.020
SCG O11 C5 single 1.426 0.020
SCG H5 C5 single 1.099 0.020
SCG O4 C3 single 1.454 0.020
SCG C3 C2 double 1.340 0.020
SCG H3 C3 single 1.077 0.020
SCG C2 C12 single 1.460 0.020
SCG O14 C12 deloc 1.454 0.020
SCG C12 O13 deloc 1.220 0.020
SCG C15 O14 single 1.426 0.020
SCG H151 C15 single 1.059 0.020
SCG H152 C15 single 1.059 0.020
SCG H153 C15 single 1.059 0.020
SCG C17 O11 single 1.426 0.020
SCG C17 O22 single 1.426 0.020
SCG C18 C17 single 1.524 0.020
SCG H17 C17 single 1.099 0.020
SCG O22 C21 single 1.426 0.020
SCG C23 C21 single 1.524 0.020
SCG C21 C20 single 1.524 0.020
SCG H21 C21 single 1.099 0.020
SCG O24 C23 single 1.432 0.020
SCG H231 C23 single 1.092 0.020
SCG H232 C23 single 1.092 0.020
SCG H24 O24 single 0.967 0.020
SCG O25 C20 single 1.432 0.020
SCG C20 C19 single 1.524 0.020
SCG H20 C20 single 1.099 0.020
SCG H25 O25 single 0.967 0.020
SCG O26 C19 single 1.432 0.020
SCG C19 C18 single 1.524 0.020
SCG H19 C19 single 1.099 0.020
SCG H26 O26 single 0.967 0.020
SCG O27 C18 single 1.432 0.020
SCG H18 C18 single 1.099 0.020
SCG H27 O27 single 0.967 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
SCG O13 C12 O14 119.000 3.000
SCG O13 C12 C2 120.500 3.000
SCG O14 C12 C2 120.000 3.000
SCG C12 O14 C15 120.000 3.000
SCG O14 C15 H153 109.470 3.000
SCG O14 C15 H152 109.470 3.000
SCG O14 C15 H151 109.470 3.000
SCG H153 C15 H152 109.470 3.000
SCG H153 C15 H151 109.470 3.000
SCG H152 C15 H151 109.470 3.000
SCG C12 C2 C1 120.000 3.000
SCG C12 C2 C3 120.000 3.000
SCG C1 C2 C3 120.000 3.000
SCG C2 C1 H1 108.810 3.000
SCG C2 C1 C9 109.470 3.000
SCG C2 C1 C6 109.470 3.000
SCG H1 C1 C9 108.340 3.000
SCG H1 C1 C6 108.340 3.000
SCG C9 C1 C6 111.000 3.000
SCG C1 C9 H91 109.470 3.000
SCG C1 C9 H92 109.470 3.000
SCG C1 C9 C10 109.470 3.000
SCG H91 C9 H92 107.900 3.000
SCG H91 C9 C10 109.470 3.000
SCG H92 C9 C10 109.470 3.000
SCG C9 C10 H10 120.000 3.000
SCG C9 C10 O16 120.500 3.000
SCG H10 C10 O16 123.000 3.000
SCG C2 C3 H3 120.000 3.000
SCG C2 C3 O4 120.000 3.000
SCG H3 C3 O4 120.000 3.000
SCG C3 O4 C5 120.000 3.000
SCG O4 C5 H5 109.470 3.000
SCG O4 C5 C6 109.470 3.000
SCG O4 C5 O11 109.470 3.000
SCG H5 C5 C6 108.340 3.000
SCG H5 C5 O11 109.470 3.000
SCG C6 C5 O11 109.470 3.000
SCG C5 C6 H6 108.340 3.000
SCG C5 C6 C7 109.470 3.000
SCG C5 C6 C1 111.000 3.000
SCG H6 C6 C7 108.810 3.000
SCG H6 C6 C1 108.340 3.000
SCG C7 C6 C1 109.470 3.000
SCG C6 C7 H7 120.000 3.000
SCG C6 C7 C8 120.000 3.000
SCG H7 C7 C8 120.000 3.000
SCG C7 C8 H82 120.000 3.000
SCG C7 C8 H81 120.000 3.000
SCG H82 C8 H81 120.000 3.000
SCG C5 O11 C17 111.800 3.000
SCG O11 C17 H17 109.470 3.000
SCG O11 C17 C18 109.470 3.000
SCG O11 C17 O22 109.470 3.000
SCG H17 C17 C18 108.340 3.000
SCG H17 C17 O22 109.470 3.000
SCG C18 C17 O22 109.470 3.000
SCG C17 C18 H18 108.340 3.000
SCG C17 C18 O27 109.470 3.000
SCG C17 C18 C19 111.000 3.000
SCG H18 C18 O27 109.470 3.000
SCG H18 C18 C19 108.340 3.000
SCG O27 C18 C19 109.470 3.000
SCG C18 O27 H27 109.470 3.000
SCG C18 C19 H19 108.340 3.000
SCG C18 C19 O26 109.470 3.000
SCG C18 C19 C20 111.000 3.000
SCG H19 C19 O26 109.470 3.000
SCG H19 C19 C20 108.340 3.000
SCG O26 C19 C20 109.470 3.000
SCG C19 O26 H26 109.470 3.000
SCG C19 C20 H20 108.340 3.000
SCG C19 C20 O25 109.470 3.000
SCG C19 C20 C21 111.000 3.000
SCG H20 C20 O25 109.470 3.000
SCG H20 C20 C21 108.340 3.000
SCG O25 C20 C21 109.470 3.000
SCG C20 O25 H25 109.470 3.000
SCG C20 C21 H21 108.340 3.000
SCG C20 C21 O22 109.470 3.000
SCG C20 C21 C23 111.000 3.000
SCG H21 C21 O22 109.470 3.000
SCG H21 C21 C23 108.340 3.000
SCG O22 C21 C23 109.470 3.000
SCG C21 O22 C17 111.800 3.000
SCG C21 C23 H231 109.470 3.000
SCG C21 C23 H232 109.470 3.000
SCG C21 C23 O24 109.470 3.000
SCG H231 C23 H232 107.900 3.000
SCG H231 C23 O24 109.470 3.000
SCG H232 C23 O24 109.470 3.000
SCG C23 O24 H24 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
SCG var_1 O13 C12 O14 C15 -5.229 20.000 1
SCG var_2 C12 O14 C15 H151 -58.896 20.000 1
SCG var_3 O13 C12 C2 C3 6.569 20.000 1
SCG var_4 C12 C2 C1 C9 30.000 20.000 3
SCG var_5 C2 C1 C6 C5 60.000 20.000 3
SCG var_6 C2 C1 C9 C10 -176.820 20.000 3
SCG var_7 C1 C9 C10 O16 125.215 20.000 1
SCG var_8 C12 C2 C3 O4 180.000 20.000 1
SCG var_9 C2 C3 O4 C5 0.000 20.000 1
SCG var_10 C3 O4 C5 O11 -60.000 20.000 1
SCG var_11 O4 C5 C6 C7 60.000 20.000 3
SCG var_12 C5 C6 C7 C8 120.054 20.000 1
SCG CONST_1 C6 C7 C8 H81 -0.027 0.000 0
SCG var_13 O4 C5 O11 C17 -64.991 20.000 1
SCG var_14 C5 O11 C17 C18 174.846 20.000 1
SCG var_15 O11 C17 O22 C21 180.000 20.000 1
SCG var_16 O11 C17 C18 C19 180.000 20.000 3
SCG var_17 C17 C18 O27 H27 60.463 20.000 1
SCG var_18 C17 C18 C19 C20 -60.000 20.000 3
SCG var_19 C18 C19 O26 H26 -60.827 20.000 1
SCG var_20 C18 C19 C20 C21 60.000 20.000 3
SCG var_21 C19 C20 O25 H25 60.429 20.000 1
SCG var_22 C19 C20 C21 C23 180.000 20.000 3
SCG var_23 C20 C21 O22 C17 60.000 20.000 1
SCG var_24 C20 C21 C23 O24 -174.696 20.000 3
SCG var_25 C21 C23 O24 H24 -179.979 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
SCG chir_01 C1 C9 C6 C2 negativ
SCG chir_02 C6 C1 C7 C5 negativ
SCG chir_03 C5 C6 O4 O11 negativ
SCG chir_04 C17 O11 O22 C18 positiv
SCG chir_05 C21 O22 C23 C20 positiv
SCG chir_06 C20 C21 O25 C19 negativ
SCG chir_07 C19 C20 O26 C18 positiv
SCG chir_08 C18 C17 C19 O27 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
SCG plan-1 C10 0.020
SCG plan-1 O16 0.020
SCG plan-1 C9 0.020
SCG plan-1 H10 0.020
SCG plan-2 C7 0.020
SCG plan-2 C6 0.020
SCG plan-2 C8 0.020
SCG plan-2 H7 0.020
SCG plan-2 H81 0.020
SCG plan-2 H82 0.020
SCG plan-3 C3 0.020
SCG plan-3 O4 0.020
SCG plan-3 C2 0.020
SCG plan-3 H3 0.020
SCG plan-4 C2 0.020
SCG plan-4 C1 0.020
SCG plan-4 C3 0.020
SCG plan-4 C12 0.020
SCG plan-4 H3 0.020
SCG plan-5 C12 0.020
SCG plan-5 C2 0.020
SCG plan-5 O14 0.020
SCG plan-5 O13 0.020
# ------------------------------------------------------
|
