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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
2BN 2BN '(1R,4S)-2-AZABORNANE ' non-polymer 27 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2BN
#
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
2BN C11 C CH3 0.000 0.000 0.000 0.000
2BN H111 H H 0.000 0.169 -0.081 -1.043
2BN H112 H H 0.000 0.411 0.910 0.353
2BN H113 H H 0.000 0.465 -0.812 0.496
2BN C2 C CT 0.000 -1.504 -0.024 0.278
2BN C8 C CT 0.000 -1.925 0.031 1.788
2BN C9 C CH3 0.000 -1.499 1.339 2.458
2BN HC93 H H 0.000 -0.442 1.385 2.505
2BN HC92 H H 0.000 -1.863 2.160 1.896
2BN HC91 H H 0.000 -1.897 1.380 3.439
2BN C10 C CH3 0.000 -1.442 -1.192 2.568
2BN H103 H H 0.000 -1.766 -2.074 2.080
2BN H102 H H 0.000 -0.383 -1.185 2.617
2BN H101 H H 0.000 -1.839 -1.165 3.550
2BN C5 C CH1 0.000 -3.470 -0.016 1.508
2BN HC5 H H 0.000 -4.129 0.050 2.385
2BN C6 C CH2 0.000 -3.567 -1.323 0.663
2BN HC61 H H 0.000 -4.427 -1.313 -0.010
2BN HC62 H H 0.000 -3.607 -2.215 1.291
2BN C7 C CH2 0.000 -2.262 -1.333 -0.167
2BN HC72 H H 0.000 -2.461 -1.293 -1.240
2BN HC71 H H 0.000 -1.645 -2.206 0.055
2BN C4 C CH2 0.000 -3.579 1.141 0.468
2BN HC41 H H 0.000 -3.673 2.113 0.958
2BN HC42 H H 0.000 -4.423 0.993 -0.209
2BN N3 N NH1 0.000 -2.303 1.094 -0.307
2BN HN3 H H 0.000 -2.035 1.697 -1.072
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
2BN C11 n/a C2 START
2BN H111 C11 . .
2BN H112 C11 . .
2BN H113 C11 . .
2BN C2 C11 C8 .
2BN C8 C2 C5 .
2BN C9 C8 HC91 .
2BN HC93 C9 . .
2BN HC92 C9 . .
2BN HC91 C9 . .
2BN C10 C8 H101 .
2BN H103 C10 . .
2BN H102 C10 . .
2BN H101 C10 . .
2BN C5 C8 C4 .
2BN HC5 C5 . .
2BN C6 C5 C7 .
2BN HC61 C6 . .
2BN HC62 C6 . .
2BN C7 C6 HC71 .
2BN HC72 C7 . .
2BN HC71 C7 . .
2BN C4 C5 N3 .
2BN HC41 C4 . .
2BN HC42 C4 . .
2BN N3 C4 HN3 .
2BN HN3 N3 . END
2BN C2 N3 . ADD
2BN C2 C7 . 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
2BN C2 N3 single 1.450 0.020
2BN C2 C7 single 1.524 0.020
2BN C8 C2 single 1.524 0.020
2BN C2 C11 single 1.524 0.020
2BN N3 C4 single 1.450 0.020
2BN HN3 N3 single 1.010 0.020
2BN C4 C5 single 1.524 0.020
2BN HC41 C4 single 1.092 0.020
2BN HC42 C4 single 1.092 0.020
2BN C6 C5 single 1.524 0.020
2BN C5 C8 single 1.524 0.020
2BN HC5 C5 single 1.099 0.020
2BN C7 C6 single 1.524 0.020
2BN HC61 C6 single 1.092 0.020
2BN HC62 C6 single 1.092 0.020
2BN HC71 C7 single 1.092 0.020
2BN HC72 C7 single 1.092 0.020
2BN C9 C8 single 1.524 0.020
2BN C10 C8 single 1.524 0.020
2BN HC91 C9 single 1.059 0.020
2BN HC92 C9 single 1.059 0.020
2BN HC93 C9 single 1.059 0.020
2BN H101 C10 single 1.059 0.020
2BN H102 C10 single 1.059 0.020
2BN H103 C10 single 1.059 0.020
2BN H111 C11 single 1.059 0.020
2BN H112 C11 single 1.059 0.020
2BN H113 C11 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
2BN H111 C11 H112 109.470 3.000
2BN H111 C11 H113 109.470 3.000
2BN H112 C11 H113 109.470 3.000
2BN H111 C11 C2 109.470 3.000
2BN H112 C11 C2 109.470 3.000
2BN H113 C11 C2 109.470 3.000
2BN C11 C2 C8 111.000 3.000
2BN C11 C2 N3 110.000 3.000
2BN C11 C2 C7 111.000 3.000
2BN N3 C2 C7 110.000 3.000
2BN C8 C2 N3 110.000 3.000
2BN C8 C2 C7 111.000 3.000
2BN C2 C8 C9 111.000 3.000
2BN C2 C8 C10 111.000 3.000
2BN C2 C8 C5 111.000 3.000
2BN C9 C8 C10 111.000 3.000
2BN C9 C8 C5 111.000 3.000
2BN C10 C8 C5 111.000 3.000
2BN C8 C9 HC93 109.470 3.000
2BN C8 C9 HC92 109.470 3.000
2BN C8 C9 HC91 109.470 3.000
2BN HC93 C9 HC92 109.470 3.000
2BN HC93 C9 HC91 109.470 3.000
2BN HC92 C9 HC91 109.470 3.000
2BN C8 C10 H103 109.470 3.000
2BN C8 C10 H102 109.470 3.000
2BN C8 C10 H101 109.470 3.000
2BN H103 C10 H102 109.470 3.000
2BN H103 C10 H101 109.470 3.000
2BN H102 C10 H101 109.470 3.000
2BN C8 C5 HC5 108.340 3.000
2BN C8 C5 C6 111.000 3.000
2BN C8 C5 C4 111.000 3.000
2BN HC5 C5 C6 108.340 3.000
2BN HC5 C5 C4 108.340 3.000
2BN C6 C5 C4 109.470 3.000
2BN C5 C6 HC61 109.470 3.000
2BN C5 C6 HC62 109.470 3.000
2BN C5 C6 C7 111.000 3.000
2BN HC61 C6 HC62 107.900 3.000
2BN HC61 C6 C7 109.470 3.000
2BN HC62 C6 C7 109.470 3.000
2BN C6 C7 HC72 109.470 3.000
2BN C6 C7 HC71 109.470 3.000
2BN C6 C7 C2 111.000 3.000
2BN HC72 C7 HC71 107.900 3.000
2BN HC72 C7 C2 109.470 3.000
2BN HC71 C7 C2 109.470 3.000
2BN C5 C4 HC41 109.470 3.000
2BN C5 C4 HC42 109.470 3.000
2BN C5 C4 N3 110.000 3.000
2BN HC41 C4 HC42 107.900 3.000
2BN HC41 C4 N3 109.470 3.000
2BN HC42 C4 N3 109.470 3.000
2BN C4 N3 HN3 118.500 3.000
2BN C4 N3 C2 120.000 3.000
2BN HN3 N3 C2 118.500 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
2BN var_1 H113 C11 C2 C8 57.707 20.000 1
2BN var_2 C11 C2 N3 C4 -150.000 20.000 1
2BN var_3 C11 C2 C7 C6 150.000 20.000 1
2BN var_4 C11 C2 C8 C5 179.917 20.000 1
2BN var_5 C2 C8 C9 HC91 173.624 20.000 1
2BN var_6 C2 C8 C10 H101 -173.648 20.000 1
2BN var_7 C2 C8 C5 C4 -51.439 20.000 1
2BN var_8 C8 C5 C6 C7 -30.000 20.000 3
2BN var_9 C5 C6 C7 C2 0.000 20.000 3
2BN var_10 C8 C5 C4 N3 30.000 20.000 3
2BN var_11 C5 C4 N3 C2 0.000 20.000 3
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
2BN chir_01 C2 N3 C7 C8 positiv
2BN chir_02 C5 C4 C6 C8 negativ
2BN chir_03 C8 C2 C5 C9 positiv
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
2BN plan-1 N3 0.020
2BN plan-1 C2 0.000
2BN plan-1 C4 0.000
2BN plan-1 HN3 0.000
# ------------------------------------------------------
|
