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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
IBC IBC '3-(3-HYDROXY-7,8-DIHYDRO-6H-CYCLOHEP' non-polymer 30 17 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_IBC
#
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
IBC O3 O OC -0.500 0.000 0.000 0.000
IBC C11 C C 0.000 -1.116 0.014 0.565
IBC O4 O OC -0.500 -1.222 -0.372 1.750
IBC C10 C CH1 0.000 -2.333 0.496 -0.180
IBC H10 H H 0.000 -3.045 0.942 0.529
IBC N2 N NH2 0.000 -1.932 1.504 -1.171
IBC HN22 H H 0.000 -2.309 2.444 -1.126
IBC HN21 H H 0.000 -1.277 1.266 -1.906
IBC C9 C CH2 0.000 -2.997 -0.684 -0.893
IBC H91 H H 0.000 -3.294 -1.433 -0.156
IBC H92 H H 0.000 -2.289 -1.128 -1.596
IBC C4 C C 0.000 -4.213 -0.202 -1.639
IBC C5 C C1 0.000 -4.130 0.215 -2.904
IBC H5 H H 0.000 -3.216 0.105 -3.464
IBC C6 C CH2 0.000 -5.341 0.841 -3.527
IBC H61 H H 0.000 -4.980 1.458 -4.353
IBC H62 H H 0.000 -5.785 1.483 -2.762
IBC C7 C CH2 0.000 -6.396 -0.144 -4.044
IBC H71 H H 0.000 -6.051 -0.590 -4.979
IBC H72 H H 0.000 -7.335 0.386 -4.220
IBC C8 C CH2 0.000 -6.616 -1.246 -3.000
IBC H81 H H 0.000 -5.801 -1.971 -3.064
IBC H82 H H 0.000 -7.565 -1.749 -3.202
IBC C3 C CR5 0.000 -6.649 -0.646 -1.627
IBC O1 O O2 0.000 -7.660 -0.456 -0.782
IBC N1 N NRD5 0.000 -7.309 0.059 0.261
IBC C2 C CR5 0.000 -6.018 0.300 0.284
IBC C1 C CR5 0.000 -5.538 -0.177 -1.006
IBC O2 O OH1 0.000 -5.296 0.863 1.284
IBC HO2 H H 0.000 -4.925 0.288 1.940
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
IBC O3 n/a C11 START
IBC C11 O3 C10 .
IBC O4 C11 . .
IBC C10 C11 C9 .
IBC H10 C10 . .
IBC N2 C10 HN21 .
IBC HN22 N2 . .
IBC HN21 N2 . .
IBC C9 C10 C4 .
IBC H91 C9 . .
IBC H92 C9 . .
IBC C4 C9 C5 .
IBC C5 C4 C6 .
IBC H5 C5 . .
IBC C6 C5 C7 .
IBC H61 C6 . .
IBC H62 C6 . .
IBC C7 C6 C8 .
IBC H71 C7 . .
IBC H72 C7 . .
IBC C8 C7 C3 .
IBC H81 C8 . .
IBC H82 C8 . .
IBC C3 C8 O1 .
IBC O1 C3 N1 .
IBC N1 O1 C2 .
IBC C2 N1 O2 .
IBC C1 C2 . .
IBC O2 C2 HO2 .
IBC HO2 O2 . END
IBC C4 C1 . ADD
IBC C1 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
IBC O4 C11 deloc 1.250 0.020
IBC C11 O3 deloc 1.250 0.020
IBC C10 C11 single 1.500 0.020
IBC N2 C10 single 1.450 0.020
IBC C9 C10 single 1.524 0.020
IBC H10 C10 single 1.099 0.020
IBC HN21 N2 single 1.010 0.020
IBC HN22 N2 single 1.010 0.020
IBC C4 C9 single 1.510 0.020
IBC H91 C9 single 1.092 0.020
IBC H92 C9 single 1.092 0.020
IBC C4 C1 single 1.490 0.020
IBC C5 C4 double 1.340 0.020
IBC C1 C3 double 1.490 0.020
IBC C1 C2 single 1.490 0.020
IBC C6 C5 single 1.510 0.020
IBC H5 C5 single 1.077 0.020
IBC C7 C6 single 1.524 0.020
IBC H61 C6 single 1.092 0.020
IBC H62 C6 single 1.092 0.020
IBC C8 C7 single 1.524 0.020
IBC H71 C7 single 1.092 0.020
IBC H72 C7 single 1.092 0.020
IBC C3 C8 single 1.510 0.020
IBC H81 C8 single 1.092 0.020
IBC H82 C8 single 1.092 0.020
IBC O1 C3 single 1.370 0.020
IBC N1 O1 single 1.337 0.020
IBC C2 N1 double 1.350 0.020
IBC O2 C2 single 1.480 0.020
IBC HO2 O2 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
IBC O3 C11 O4 123.000 3.000
IBC O3 C11 C10 118.500 3.000
IBC O4 C11 C10 118.500 3.000
IBC C11 C10 H10 108.810 3.000
IBC C11 C10 N2 109.470 3.000
IBC C11 C10 C9 109.470 3.000
IBC H10 C10 N2 109.470 3.000
IBC H10 C10 C9 108.340 3.000
IBC N2 C10 C9 109.470 3.000
IBC C10 N2 HN22 120.000 3.000
IBC C10 N2 HN21 120.000 3.000
IBC HN22 N2 HN21 120.000 3.000
IBC C10 C9 H91 109.470 3.000
IBC C10 C9 H92 109.470 3.000
IBC C10 C9 C4 109.470 3.000
IBC H91 C9 H92 107.900 3.000
IBC H91 C9 C4 109.470 3.000
IBC H92 C9 C4 109.470 3.000
IBC C9 C4 C5 120.000 3.000
IBC C9 C4 C1 116.500 3.000
IBC C5 C4 C1 120.000 3.000
IBC C4 C5 H5 120.000 3.000
IBC C4 C5 C6 120.500 3.000
IBC H5 C5 C6 120.000 3.000
IBC C5 C6 H61 109.470 3.000
IBC C5 C6 H62 109.470 3.000
IBC C5 C6 C7 109.470 3.000
IBC H61 C6 H62 107.900 3.000
IBC H61 C6 C7 109.470 3.000
IBC H62 C6 C7 109.470 3.000
IBC C6 C7 H71 109.470 3.000
IBC C6 C7 H72 109.470 3.000
IBC C6 C7 C8 111.000 3.000
IBC H71 C7 H72 107.900 3.000
IBC H71 C7 C8 109.470 3.000
IBC H72 C7 C8 109.470 3.000
IBC C7 C8 H81 109.470 3.000
IBC C7 C8 H82 109.470 3.000
IBC C7 C8 C3 109.470 3.000
IBC H81 C8 H82 107.900 3.000
IBC H81 C8 C3 109.470 3.000
IBC H82 C8 C3 109.470 3.000
IBC C8 C3 O1 126.000 3.000
IBC C8 C3 C1 126.000 3.000
IBC O1 C3 C1 108.000 3.000
IBC C3 O1 N1 120.000 3.000
IBC O1 N1 C2 108.000 3.000
IBC N1 C2 C1 108.000 3.000
IBC N1 C2 O2 108.000 3.000
IBC C1 C2 O2 108.000 3.000
IBC C2 C1 C4 117.000 3.000
IBC C2 C1 C3 108.000 3.000
IBC C4 C1 C3 117.000 3.000
IBC C2 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
IBC var_1 O3 C11 C10 C9 89.987 20.000 3
IBC var_2 C11 C10 N2 HN21 60.029 20.000 1
IBC var_3 C11 C10 C9 C4 -179.948 20.000 3
IBC var_4 C10 C9 C4 C5 90.012 20.000 3
IBC var_5 C9 C4 C1 C2 47.151 20.000 1
IBC CONST_1 C9 C4 C5 C6 -172.419 0.000 0
IBC var_6 C4 C5 C6 C7 -80.877 20.000 1
IBC var_7 C5 C6 C7 C8 44.525 20.000 3
IBC var_8 C6 C7 C8 C3 41.622 20.000 3
IBC var_9 C7 C8 C3 O1 107.714 20.000 2
IBC CONST_2 C8 C3 O1 N1 180.000 0.000 0
IBC CONST_3 C3 O1 N1 C2 0.000 0.000 0
IBC CONST_4 O1 N1 C2 O2 180.000 0.000 0
IBC CONST_5 N1 C2 C1 C4 180.000 0.000 0
IBC CONST_6 C2 C1 C3 C8 180.000 0.000 0
IBC var_10 N1 C2 O2 HO2 89.928 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
IBC chir_01 C10 C11 N2 C9 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
IBC plan-1 C11 0.020
IBC plan-1 O4 0.020
IBC plan-1 O3 0.020
IBC plan-1 C10 0.020
IBC plan-2 N2 0.020
IBC plan-2 C10 0.020
IBC plan-2 HN21 0.020
IBC plan-2 HN22 0.020
IBC plan-3 C4 0.020
IBC plan-3 C9 0.020
IBC plan-3 C1 0.020
IBC plan-3 C5 0.020
IBC plan-3 C6 0.020
IBC plan-3 H5 0.020
IBC plan-4 C1 0.020
IBC plan-4 C4 0.020
IBC plan-4 C3 0.020
IBC plan-4 C2 0.020
IBC plan-4 O1 0.020
IBC plan-4 N1 0.020
IBC plan-4 C8 0.020
IBC plan-4 O2 0.020
# ------------------------------------------------------
|
