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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
CRB CRB '"[1R-(1ALPHA,3BETA,4ALPHA,5BETA)]-5-' non-polymer 31 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_CRB
#
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
CRB O91 O O 0.000 0.000 0.000 0.000
CRB P1 P P 0.000 -0.762 -1.243 -0.257
CRB O92 O OH1 0.000 0.264 -2.456 -0.512
CRB HOP2 H H 0.000 0.893 -2.411 -1.246
CRB O93 O OH1 0.000 -1.692 -1.042 -1.556
CRB HOP3 H H 0.000 -2.258 -1.764 -1.861
CRB C7 C CH2 0.000 -1.807 -1.622 1.187
CRB H71 H H 0.000 -1.171 -1.855 2.044
CRB H72 H H 0.000 -2.440 -2.483 0.961
CRB C6 C CH1 0.000 -2.685 -0.413 1.514
CRB H6 H H 0.000 -2.081 0.504 1.459
CRB C5 C CH1 0.000 -3.255 -0.564 2.925
CRB H5 H H 0.000 -3.859 -1.481 2.979
CRB O5 O OH1 0.000 -2.184 -0.644 3.867
CRB HO5 H H 0.000 -2.546 -0.740 4.758
CRB C4 C CH1 0.000 -4.134 0.644 3.253
CRB H4 H H 0.000 -3.530 1.560 3.198
CRB O4 O OH1 0.000 -4.667 0.504 4.571
CRB HO4 H H 0.000 -5.222 1.268 4.776
CRB C3 C CH2 0.000 -5.281 0.730 2.245
CRB H32 H H 0.000 -5.907 1.593 2.479
CRB H31 H H 0.000 -5.882 -0.180 2.300
CRB C8 C CH2 0.000 -3.831 -0.329 0.506
CRB H81 H H 0.000 -4.430 -1.241 0.560
CRB H82 H H 0.000 -3.423 -0.222 -0.501
CRB C2 C CT 0.000 -4.710 0.880 0.834
CRB O2 O OH1 0.000 -3.924 2.072 0.764
CRB HO2 H H 0.000 -4.479 2.836 0.970
CRB C1 C C 0.000 -5.840 0.965 -0.158
CRB O11 O OC -0.500 -6.654 0.020 -0.262
CRB O12 O OC -0.500 -5.965 1.979 -0.880
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
CRB O91 n/a P1 START
CRB P1 O91 C7 .
CRB O92 P1 HOP2 .
CRB HOP2 O92 . .
CRB O93 P1 HOP3 .
CRB HOP3 O93 . .
CRB C7 P1 C6 .
CRB H71 C7 . .
CRB H72 C7 . .
CRB C6 C7 C8 .
CRB H6 C6 . .
CRB C5 C6 C4 .
CRB H5 C5 . .
CRB O5 C5 HO5 .
CRB HO5 O5 . .
CRB C4 C5 C3 .
CRB H4 C4 . .
CRB O4 C4 HO4 .
CRB HO4 O4 . .
CRB C3 C4 H31 .
CRB H32 C3 . .
CRB H31 C3 . .
CRB C8 C6 C2 .
CRB H81 C8 . .
CRB H82 C8 . .
CRB C2 C8 C1 .
CRB O2 C2 HO2 .
CRB HO2 O2 . .
CRB C1 C2 O12 .
CRB O11 C1 . .
CRB O12 C1 . END
CRB C2 C3 . 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
CRB O11 C1 deloc 1.250 0.020
CRB O12 C1 deloc 1.250 0.020
CRB C1 C2 single 1.507 0.020
CRB O2 C2 single 1.432 0.020
CRB C2 C3 single 1.524 0.020
CRB C2 C8 single 1.524 0.020
CRB HO2 O2 single 0.967 0.020
CRB C3 C4 single 1.524 0.020
CRB H31 C3 single 1.092 0.020
CRB H32 C3 single 1.092 0.020
CRB O4 C4 single 1.432 0.020
CRB C4 C5 single 1.524 0.020
CRB H4 C4 single 1.099 0.020
CRB HO4 O4 single 0.967 0.020
CRB O5 C5 single 1.432 0.020
CRB C5 C6 single 1.524 0.020
CRB H5 C5 single 1.099 0.020
CRB HO5 O5 single 0.967 0.020
CRB C6 C7 single 1.524 0.020
CRB C8 C6 single 1.524 0.020
CRB H6 C6 single 1.099 0.020
CRB C7 P1 single 1.812 0.020
CRB H71 C7 single 1.092 0.020
CRB H72 C7 single 1.092 0.020
CRB H81 C8 single 1.092 0.020
CRB H82 C8 single 1.092 0.020
CRB P1 O91 double 1.480 0.020
CRB O92 P1 single 1.610 0.020
CRB O93 P1 single 1.610 0.020
CRB HOP2 O92 single 0.967 0.020
CRB HOP3 O93 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
CRB O91 P1 O92 109.500 3.000
CRB O91 P1 O93 109.500 3.000
CRB O91 P1 C7 109.500 3.000
CRB O92 P1 O93 109.500 3.000
CRB O92 P1 C7 109.500 3.000
CRB O93 P1 C7 109.500 3.000
CRB P1 O92 HOP2 120.000 3.000
CRB P1 O93 HOP3 120.000 3.000
CRB P1 C7 H71 109.500 3.000
CRB P1 C7 H72 109.500 3.000
CRB P1 C7 C6 109.500 3.000
CRB H71 C7 H72 107.900 3.000
CRB H71 C7 C6 109.470 3.000
CRB H72 C7 C6 109.470 3.000
CRB C7 C6 H6 108.340 3.000
CRB C7 C6 C5 111.000 3.000
CRB C7 C6 C8 109.470 3.000
CRB H6 C6 C5 108.340 3.000
CRB H6 C6 C8 108.340 3.000
CRB C5 C6 C8 111.000 3.000
CRB C6 C5 H5 108.340 3.000
CRB C6 C5 O5 109.470 3.000
CRB C6 C5 C4 111.000 3.000
CRB H5 C5 O5 109.470 3.000
CRB H5 C5 C4 108.340 3.000
CRB O5 C5 C4 109.470 3.000
CRB C5 O5 HO5 109.470 3.000
CRB C5 C4 H4 108.340 3.000
CRB C5 C4 O4 109.470 3.000
CRB C5 C4 C3 111.000 3.000
CRB H4 C4 O4 109.470 3.000
CRB H4 C4 C3 108.340 3.000
CRB O4 C4 C3 109.470 3.000
CRB C4 O4 HO4 109.470 3.000
CRB C4 C3 H32 109.470 3.000
CRB C4 C3 H31 109.470 3.000
CRB C4 C3 C2 111.000 3.000
CRB H32 C3 H31 107.900 3.000
CRB H32 C3 C2 109.470 3.000
CRB H31 C3 C2 109.470 3.000
CRB C6 C8 H81 109.470 3.000
CRB C6 C8 H82 109.470 3.000
CRB C6 C8 C2 111.000 3.000
CRB H81 C8 H82 107.900 3.000
CRB H81 C8 C2 109.470 3.000
CRB H82 C8 C2 109.470 3.000
CRB C8 C2 O2 109.470 3.000
CRB C8 C2 C1 109.470 3.000
CRB C8 C2 C3 111.000 3.000
CRB O2 C2 C1 109.470 3.000
CRB O2 C2 C3 109.470 3.000
CRB C1 C2 C3 109.470 3.000
CRB C2 O2 HO2 109.470 3.000
CRB C2 C1 O11 118.500 3.000
CRB C2 C1 O12 118.500 3.000
CRB O11 C1 O12 123.000 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
CRB var_1 O91 P1 O92 HOP2 -60.052 20.000 1
CRB var_2 O91 P1 O93 HOP3 -179.983 20.000 1
CRB var_3 O91 P1 C7 C6 54.480 20.000 1
CRB var_4 P1 C7 C6 C8 76.039 20.000 3
CRB var_5 C7 C6 C5 C4 180.000 20.000 3
CRB var_6 C6 C5 O5 HO5 -179.990 20.000 1
CRB var_7 C6 C5 C4 C3 60.000 20.000 3
CRB var_8 C5 C4 O4 HO4 -179.980 20.000 1
CRB var_9 C5 C4 C3 C2 -60.000 20.000 3
CRB var_10 C7 C6 C8 C2 180.000 20.000 3
CRB var_11 C6 C8 C2 C1 180.000 20.000 1
CRB var_12 C8 C2 C3 C4 60.000 20.000 1
CRB var_13 C8 C2 O2 HO2 179.949 20.000 1
CRB var_14 C8 C2 C1 O12 -119.916 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
CRB chir_01 C2 C1 O2 C3 negativ
CRB chir_02 C4 C3 O4 C5 negativ
CRB chir_03 C5 C4 O5 C6 positiv
CRB chir_04 C6 C5 C7 C8 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
CRB plan-1 C1 0.020
CRB plan-1 O11 0.000
CRB plan-1 O12 0.000
CRB plan-1 C2 0.000
# ------------------------------------------------------
|
