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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
ABH ABH '2(S)-AMINO-6-BORONOHEXANOIC ACID ' non-polymer 27 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_ABH
#
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
ABH OT O OC -0.500 0.000 0.000 0.000
ABH C C C 0.000 -0.648 0.974 -0.442
ABH O O OC -0.500 -0.214 1.624 -1.420
ABH CA C CH1 0.000 -1.954 1.366 0.201
ABH HCA H H 0.000 -1.866 1.273 1.293
ABH N N NH2 0.000 -2.273 2.757 -0.147
ABH HN2 H H 0.000 -3.169 2.987 -0.561
ABH HN1 H H 0.000 -1.601 3.495 0.025
ABH CB C CH2 0.000 -3.066 0.446 -0.302
ABH HCB1 H H 0.000 -2.786 -0.595 -0.124
ABH HCB2 H H 0.000 -3.212 0.604 -1.373
ABH CG C CH2 0.000 -4.365 0.760 0.443
ABH HCG1 H H 0.000 -4.643 1.801 0.265
ABH HCG2 H H 0.000 -4.217 0.602 1.513
ABH CD C CH2 0.000 -5.479 -0.160 -0.061
ABH HCD1 H H 0.000 -5.199 -1.200 0.117
ABH HCD2 H H 0.000 -5.625 -0.001 -1.131
ABH CE C CH2 0.000 -6.777 0.155 0.684
ABH HCE1 H H 0.000 -7.055 1.196 0.506
ABH HCE2 H H 0.000 -6.629 -0.002 1.754
ABH B B B -1.000 -7.940 -0.805 0.159
ABH O3 O OH1 0.000 -8.124 -0.608 -1.181
ABH HO3 H H 0.000 -8.788 -1.123 -1.605
ABH O1 O OH1 0.000 -9.100 -0.523 0.825
ABH HO1 H H 0.000 -9.440 0.351 0.745
ABH O2 O OH1 0.000 -7.590 -2.108 0.384
ABH HO2 H H 0.000 -6.802 -2.420 -0.027
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
ABH OT n/a C START
ABH C OT CA .
ABH O C . .
ABH CA C CB .
ABH HCA CA . .
ABH N CA HN1 .
ABH HN2 N . .
ABH HN1 N . .
ABH CB CA CG .
ABH HCB1 CB . .
ABH HCB2 CB . .
ABH CG CB CD .
ABH HCG1 CG . .
ABH HCG2 CG . .
ABH CD CG CE .
ABH HCD1 CD . .
ABH HCD2 CD . .
ABH CE CD B .
ABH HCE1 CE . .
ABH HCE2 CE . .
ABH B CE O2 .
ABH O3 B HO3 .
ABH HO3 O3 . .
ABH O1 B HO1 .
ABH HO1 O1 . .
ABH O2 B HO2 .
ABH HO2 O2 . END
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
ABH N CA single 1.450 0.020
ABH HN1 N single 1.010 0.020
ABH HN2 N single 1.010 0.020
ABH CA C single 1.500 0.020
ABH CB CA single 1.524 0.020
ABH HCA CA single 1.099 0.020
ABH O C deloc 1.250 0.020
ABH C OT deloc 1.250 0.020
ABH CG CB single 1.524 0.020
ABH HCB1 CB single 1.092 0.020
ABH HCB2 CB single 1.092 0.020
ABH CD CG single 1.524 0.020
ABH HCG1 CG single 1.092 0.020
ABH HCG2 CG single 1.092 0.020
ABH CE CD single 1.524 0.020
ABH HCD1 CD single 1.092 0.020
ABH HCD2 CD single 1.092 0.020
ABH B CE single 1.600 0.020
ABH HCE1 CE single 1.092 0.020
ABH HCE2 CE single 1.092 0.020
ABH O2 B single 1.535 0.020
ABH O1 B single 1.535 0.020
ABH O3 B single 1.535 0.020
ABH HO2 O2 single 0.967 0.020
ABH HO1 O1 single 0.967 0.020
ABH HO3 O3 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
ABH OT C O 123.000 3.000
ABH OT C CA 118.500 3.000
ABH O C CA 118.500 3.000
ABH C CA HCA 108.810 3.000
ABH C CA N 109.470 3.000
ABH C CA CB 109.470 3.000
ABH HCA CA N 109.470 3.000
ABH HCA CA CB 108.340 3.000
ABH N CA CB 109.470 3.000
ABH CA N HN2 120.000 3.000
ABH CA N HN1 120.000 3.000
ABH HN2 N HN1 120.000 3.000
ABH CA CB HCB1 109.470 3.000
ABH CA CB HCB2 109.470 3.000
ABH CA CB CG 111.000 3.000
ABH HCB1 CB HCB2 107.900 3.000
ABH HCB1 CB CG 109.470 3.000
ABH HCB2 CB CG 109.470 3.000
ABH CB CG HCG1 109.470 3.000
ABH CB CG HCG2 109.470 3.000
ABH CB CG CD 111.000 3.000
ABH HCG1 CG HCG2 107.900 3.000
ABH HCG1 CG CD 109.470 3.000
ABH HCG2 CG CD 109.470 3.000
ABH CG CD HCD1 109.470 3.000
ABH CG CD HCD2 109.470 3.000
ABH CG CD CE 111.000 3.000
ABH HCD1 CD HCD2 107.900 3.000
ABH HCD1 CD CE 109.470 3.000
ABH HCD2 CD CE 109.470 3.000
ABH CD CE HCE1 109.470 3.000
ABH CD CE HCE2 109.470 3.000
ABH CD CE B 109.500 3.000
ABH HCE1 CE HCE2 107.900 3.000
ABH HCE1 CE B 109.500 3.000
ABH HCE2 CE B 109.500 3.000
ABH CE B O3 120.000 3.000
ABH CE B O1 120.000 3.000
ABH CE B O2 120.000 3.000
ABH O3 B O1 120.000 3.000
ABH O3 B O2 120.000 3.000
ABH O1 B O2 120.000 3.000
ABH B O3 HO3 120.000 3.000
ABH B O1 HO1 120.000 3.000
ABH B O2 HO2 120.000 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
ABH var_1 OT C CA CB -79.973 20.000 3
ABH var_2 C CA N HN1 -53.735 20.000 1
ABH var_3 C CA CB CG 174.977 20.000 3
ABH var_4 CA CB CG CD 179.972 20.000 3
ABH var_5 CB CG CD CE -180.000 20.000 3
ABH var_6 CG CD CE B -179.979 20.000 3
ABH var_7 CD CE B O2 60.004 20.000 1
ABH var_8 CE B O3 HO3 179.961 20.000 1
ABH var_9 CE B O1 HO1 59.999 20.000 1
ABH var_10 CE B O2 HO2 -60.015 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
ABH chir_01 CA N C CB positiv
ABH chir_02 B CE O2 O1 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
ABH plan-1 N 0.020
ABH plan-1 CA 0.020
ABH plan-1 HN1 0.020
ABH plan-1 HN2 0.020
ABH plan-2 C 0.020
ABH plan-2 CA 0.020
ABH plan-2 O 0.020
ABH plan-2 OT 0.020
# ------------------------------------------------------
|
