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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
2BH 2BH '[(1E,5S)-5-AMINO-5-CARBOXYPENT-1-ENY' non-polymer 25 13 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BH
#
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
2BH O05 O OC -0.500 0.000 0.000 0.000
2BH C03 C C 0.000 -0.902 -0.427 0.755
2BH O04 O OC -0.500 -0.834 -1.589 1.214
2BH C02 C CH1 0.000 -2.068 0.457 1.111
2BH H02 H H 0.000 -2.323 0.317 2.171
2BH NP1 N NH2 0.000 -1.708 1.861 0.875
2BH HP11 H H 0.000 -0.761 2.110 0.614
2BH HP12 H H 0.000 -2.404 2.591 0.972
2BH C06 C CH2 0.000 -3.273 0.086 0.244
2BH H061 H H 0.000 -3.484 -0.980 0.352
2BH H062 H H 0.000 -3.050 0.308 -0.801
2BH C07 C CH2 0.000 -4.491 0.897 0.691
2BH H071 H H 0.000 -4.278 1.963 0.584
2BH H072 H H 0.000 -4.712 0.675 1.737
2BH C08 C C1 0.000 -5.678 0.532 -0.163
2BH H08 H H 0.000 -5.613 0.607 -1.236
2BH C09 C C1 0.000 -6.789 0.123 0.399
2BH H09 H H 0.000 -6.854 0.047 1.472
2BH B B B -1.000 -8.014 -0.255 -0.483
2BH O13 O OH1 0.000 -9.073 0.548 -0.159
2BH H13 H H 0.000 -9.877 0.412 -0.630
2BH O12 O OH1 0.000 -8.349 -1.561 -0.262
2BH H12 H H 0.000 -8.588 -1.802 0.617
2BH O11 O OH1 0.000 -7.697 -0.081 -1.801
2BH H11 H H 0.000 -7.448 0.786 -2.074
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
2BH O05 n/a C03 START
2BH C03 O05 C02 .
2BH O04 C03 . .
2BH C02 C03 C06 .
2BH H02 C02 . .
2BH NP1 C02 HP12 .
2BH HP11 NP1 . .
2BH HP12 NP1 . .
2BH C06 C02 C07 .
2BH H061 C06 . .
2BH H062 C06 . .
2BH C07 C06 C08 .
2BH H071 C07 . .
2BH H072 C07 . .
2BH C08 C07 C09 .
2BH H08 C08 . .
2BH C09 C08 B .
2BH H09 C09 . .
2BH B C09 O11 .
2BH O13 B H13 .
2BH H13 O13 . .
2BH O12 B H12 .
2BH H12 O12 . .
2BH O11 B H11 .
2BH H11 O11 . 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
2BH NP1 C02 single 1.450 0.020
2BH HP12 NP1 single 1.010 0.020
2BH HP11 NP1 single 1.010 0.020
2BH C02 C03 single 1.500 0.020
2BH C06 C02 single 1.524 0.020
2BH H02 C02 single 1.099 0.020
2BH O04 C03 deloc 1.250 0.020
2BH C03 O05 deloc 1.250 0.020
2BH C07 C06 single 1.524 0.020
2BH H061 C06 single 1.092 0.020
2BH H062 C06 single 1.092 0.020
2BH C08 C07 single 1.510 0.020
2BH H071 C07 single 1.092 0.020
2BH H072 C07 single 1.092 0.020
2BH C09 C08 double 1.330 0.020
2BH H08 C08 single 1.077 0.020
2BH B C09 single 1.465 0.020
2BH H09 C09 single 1.077 0.020
2BH O11 B single 1.535 0.020
2BH O12 B single 1.535 0.020
2BH O13 B single 1.535 0.020
2BH H11 O11 single 0.967 0.020
2BH H12 O12 single 0.967 0.020
2BH H13 O13 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
2BH O05 C03 O04 123.000 3.000
2BH O05 C03 C02 118.500 3.000
2BH O04 C03 C02 118.500 3.000
2BH C03 C02 H02 108.810 3.000
2BH C03 C02 NP1 109.470 3.000
2BH C03 C02 C06 109.470 3.000
2BH H02 C02 NP1 109.470 3.000
2BH H02 C02 C06 108.340 3.000
2BH NP1 C02 C06 109.470 3.000
2BH C02 NP1 HP11 120.000 3.000
2BH C02 NP1 HP12 120.000 3.000
2BH HP11 NP1 HP12 120.000 3.000
2BH C02 C06 H061 109.470 3.000
2BH C02 C06 H062 109.470 3.000
2BH C02 C06 C07 111.000 3.000
2BH H061 C06 H062 107.900 3.000
2BH H061 C06 C07 109.470 3.000
2BH H062 C06 C07 109.470 3.000
2BH C06 C07 H071 109.470 3.000
2BH C06 C07 H072 109.470 3.000
2BH C06 C07 C08 109.470 3.000
2BH H071 C07 H072 107.900 3.000
2BH H071 C07 C08 109.470 3.000
2BH H072 C07 C08 109.470 3.000
2BH C07 C08 H08 120.000 3.000
2BH C07 C08 C09 120.000 3.000
2BH H08 C08 C09 120.000 3.000
2BH C08 C09 H09 120.000 3.000
2BH C08 C09 B 120.000 3.000
2BH H09 C09 B 120.000 3.000
2BH C09 B O13 120.000 3.000
2BH C09 B O12 120.000 3.000
2BH C09 B O11 120.000 3.000
2BH O13 B O12 120.000 3.000
2BH O13 B O11 120.000 3.000
2BH O12 B O11 120.000 3.000
2BH B O13 H13 120.000 3.000
2BH B O12 H12 120.000 3.000
2BH B O11 H11 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
2BH var_1 O05 C03 C02 C06 99.997 20.000 3
2BH var_2 C03 C02 NP1 HP12 173.778 20.000 1
2BH var_3 C03 C02 C06 C07 175.003 20.000 3
2BH var_4 C02 C06 C07 C08 179.989 20.000 3
2BH var_5 C06 C07 C08 C09 124.993 20.000 1
2BH CONST_1 C07 C08 C09 B 179.989 0.000 0
2BH var_6 C08 C09 B O11 0.005 20.000 1
2BH var_7 C09 B O13 H13 -179.994 20.000 1
2BH var_8 C09 B O12 H12 60.011 20.000 1
2BH var_9 C09 B O11 H11 -60.009 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
2BH chir_01 C02 NP1 C03 C06 positiv
2BH chir_02 B C09 O11 O12 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
2BH plan-1 NP1 0.020
2BH plan-1 C02 0.020
2BH plan-1 HP12 0.020
2BH plan-1 HP11 0.020
2BH plan-2 C03 0.020
2BH plan-2 C02 0.020
2BH plan-2 O04 0.020
2BH plan-2 O05 0.020
2BH plan-3 C08 0.020
2BH plan-3 C07 0.020
2BH plan-3 C09 0.020
2BH plan-3 H08 0.020
2BH plan-3 B 0.020
2BH plan-3 H09 0.020
# ------------------------------------------------------
|
