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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
LOR LOR 'LORACABEF ' non-polymer 39 24 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOR
#
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
LOR O21 O O 0.000 0.000 0.000 0.000
LOR C21 C C 0.000 -0.982 0.630 0.328
LOR C22 C CH1 0.000 -0.865 1.726 1.356
LOR H22 H H 0.000 -1.621 2.498 1.157
LOR C23 C CR6 0.000 -1.084 1.151 2.731
LOR C28 C CR16 0.000 -0.254 0.153 3.205
LOR H28 H H 0.000 0.554 -0.218 2.585
LOR C27 C CR16 0.000 -0.453 -0.371 4.468
LOR H27 H H 0.000 0.203 -1.148 4.841
LOR C26 C CR16 0.000 -1.488 0.096 5.254
LOR H26 H H 0.000 -1.646 -0.316 6.243
LOR C25 C CR16 0.000 -2.323 1.090 4.779
LOR H25 H H 0.000 -3.136 1.455 5.394
LOR C24 C CR16 0.000 -2.121 1.618 3.518
LOR H24 H H 0.000 -2.774 2.398 3.145
LOR N22 N NH2 0.000 0.476 2.323 1.284
LOR H222 H H 0.000 0.587 3.309 1.075
LOR H221 H H 0.000 1.299 1.754 1.442
LOR N2 N NH1 0.000 -2.179 0.353 -0.226
LOR HN2 H H 0.000 -2.996 0.880 0.048
LOR C2 C CH1 0.000 -2.293 -0.713 -1.225
LOR H2 H H 0.000 -1.464 -1.433 -1.190
LOR C3 C CH1 0.000 -3.666 -1.374 -1.260
LOR H3 H H 0.000 -3.656 -2.465 -1.392
LOR C4 C CH2 0.000 -4.703 -0.847 -0.257
LOR H41 H H 0.000 -4.522 0.210 -0.050
LOR H42 H H 0.000 -4.648 -1.414 0.674
LOR C5 C CH2 0.000 -6.092 -1.017 -0.877
LOR H51 H H 0.000 -6.790 -0.454 -0.255
LOR H52 H H 0.000 -6.336 -2.080 -0.827
LOR C6 C C 0.000 -6.193 -0.547 -2.293
LOR CL CL CL 0.000 -7.777 -0.252 -2.936
LOR C7 C C 0.000 -5.139 -0.338 -3.101
LOR C8 C C 0.000 -5.285 0.096 -4.499
LOR O82 O OC -0.500 -6.425 0.285 -4.979
LOR O81 O OC -0.500 -4.270 0.276 -5.208
LOR N8 N N 0.000 -3.874 -0.582 -2.514
LOR C1 C C 0.000 -2.591 -0.205 -2.625
LOR O1 O O 0.000 -1.942 0.351 -3.485
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
LOR O21 n/a C21 START
LOR C21 O21 N2 .
LOR C22 C21 N22 .
LOR H22 C22 . .
LOR C23 C22 C28 .
LOR C28 C23 C27 .
LOR H28 C28 . .
LOR C27 C28 C26 .
LOR H27 C27 . .
LOR C26 C27 C25 .
LOR H26 C26 . .
LOR C25 C26 C24 .
LOR H25 C25 . .
LOR C24 C25 H24 .
LOR H24 C24 . .
LOR N22 C22 H221 .
LOR H222 N22 . .
LOR H221 N22 . .
LOR N2 C21 C2 .
LOR HN2 N2 . .
LOR C2 N2 C3 .
LOR H2 C2 . .
LOR C3 C2 C4 .
LOR H3 C3 . .
LOR C4 C3 C5 .
LOR H41 C4 . .
LOR H42 C4 . .
LOR C5 C4 C6 .
LOR H51 C5 . .
LOR H52 C5 . .
LOR C6 C5 C7 .
LOR CL C6 . .
LOR C7 C6 N8 .
LOR C8 C7 O81 .
LOR O82 C8 . .
LOR O81 C8 . .
LOR N8 C7 C1 .
LOR C1 N8 O1 .
LOR O1 C1 . END
LOR C1 C2 . ADD
LOR C3 N8 . ADD
LOR C23 C24 . 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
LOR O1 C1 double 1.220 0.020
LOR C1 C2 single 1.500 0.020
LOR C1 N8 single 1.330 0.020
LOR C3 C2 single 1.524 0.020
LOR C2 N2 single 1.450 0.020
LOR H2 C2 single 1.099 0.020
LOR C3 N8 single 1.455 0.020
LOR C4 C3 single 1.524 0.020
LOR H3 C3 single 1.099 0.020
LOR N8 C7 single 1.330 0.020
LOR C8 C7 single 1.460 0.020
LOR C7 C6 double 1.330 0.020
LOR O81 C8 deloc 1.250 0.020
LOR O82 C8 deloc 1.250 0.020
LOR CL C6 single 1.765 0.020
LOR C6 C5 single 1.510 0.020
LOR C5 C4 single 1.524 0.020
LOR H51 C5 single 1.092 0.020
LOR H52 C5 single 1.092 0.020
LOR H41 C4 single 1.092 0.020
LOR H42 C4 single 1.092 0.020
LOR N2 C21 single 1.330 0.020
LOR HN2 N2 single 1.010 0.020
LOR C21 O21 double 1.220 0.020
LOR C22 C21 single 1.500 0.020
LOR N22 C22 single 1.450 0.020
LOR C23 C22 single 1.480 0.020
LOR H22 C22 single 1.099 0.020
LOR H221 N22 single 1.010 0.020
LOR H222 N22 single 1.010 0.020
LOR C23 C24 double 1.390 0.020
LOR C28 C23 single 1.390 0.020
LOR C24 C25 single 1.390 0.020
LOR H24 C24 single 1.083 0.020
LOR C25 C26 double 1.390 0.020
LOR H25 C25 single 1.083 0.020
LOR C26 C27 single 1.390 0.020
LOR H26 C26 single 1.083 0.020
LOR C27 C28 double 1.390 0.020
LOR H27 C27 single 1.083 0.020
LOR H28 C28 single 1.083 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
LOR O21 C21 C22 120.500 3.000
LOR O21 C21 N2 123.000 3.000
LOR C22 C21 N2 116.500 3.000
LOR C21 C22 H22 108.810 3.000
LOR C21 C22 C23 109.500 3.000
LOR C21 C22 N22 109.470 3.000
LOR H22 C22 C23 109.470 3.000
LOR H22 C22 N22 109.470 3.000
LOR C23 C22 N22 109.470 3.000
LOR C22 C23 C28 120.000 3.000
LOR C22 C23 C24 120.000 3.000
LOR C28 C23 C24 120.000 3.000
LOR C23 C28 H28 120.000 3.000
LOR C23 C28 C27 120.000 3.000
LOR H28 C28 C27 120.000 3.000
LOR C28 C27 H27 120.000 3.000
LOR C28 C27 C26 120.000 3.000
LOR H27 C27 C26 120.000 3.000
LOR C27 C26 H26 120.000 3.000
LOR C27 C26 C25 120.000 3.000
LOR H26 C26 C25 120.000 3.000
LOR C26 C25 H25 120.000 3.000
LOR C26 C25 C24 120.000 3.000
LOR H25 C25 C24 120.000 3.000
LOR C25 C24 H24 120.000 3.000
LOR C25 C24 C23 120.000 3.000
LOR H24 C24 C23 120.000 3.000
LOR C22 N22 H222 120.000 3.000
LOR C22 N22 H221 120.000 3.000
LOR H222 N22 H221 120.000 3.000
LOR C21 N2 HN2 120.000 3.000
LOR C21 N2 C2 121.500 3.000
LOR HN2 N2 C2 118.500 3.000
LOR N2 C2 H2 108.550 3.000
LOR N2 C2 C3 110.000 3.000
LOR N2 C2 C1 111.600 3.000
LOR H2 C2 C3 108.340 3.000
LOR H2 C2 C1 108.810 3.000
LOR C3 C2 C1 109.470 3.000
LOR C2 C3 H3 108.340 3.000
LOR C2 C3 C4 111.000 3.000
LOR C2 C3 N8 105.000 3.000
LOR H3 C3 C4 108.340 3.000
LOR H3 C3 N8 109.470 3.000
LOR C4 C3 N8 105.000 3.000
LOR C3 C4 H41 109.470 3.000
LOR C3 C4 H42 109.470 3.000
LOR C3 C4 C5 111.000 3.000
LOR H41 C4 H42 107.900 3.000
LOR H41 C4 C5 109.470 3.000
LOR H42 C4 C5 109.470 3.000
LOR C4 C5 H51 109.470 3.000
LOR C4 C5 H52 109.470 3.000
LOR C4 C5 C6 109.470 3.000
LOR H51 C5 H52 107.900 3.000
LOR H51 C5 C6 109.470 3.000
LOR H52 C5 C6 109.470 3.000
LOR C5 C6 CL 120.000 3.000
LOR C5 C6 C7 120.000 3.000
LOR CL C6 C7 120.000 3.000
LOR C6 C7 C8 120.000 3.000
LOR C6 C7 N8 116.500 3.000
LOR C8 C7 N8 116.500 3.000
LOR C7 C8 O82 120.000 3.000
LOR C7 C8 O81 120.000 3.000
LOR O82 C8 O81 123.000 3.000
LOR C7 N8 C1 120.000 3.000
LOR C7 N8 C3 121.000 3.000
LOR C1 N8 C3 121.000 3.000
LOR N8 C1 O1 123.000 3.000
LOR N8 C1 C2 116.500 3.000
LOR O1 C1 C2 120.500 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
LOR var_1 O21 C21 C22 N22 29.966 20.000 3
LOR var_2 C21 C22 C23 C28 59.673 20.000 1
LOR CONST_1 C22 C23 C24 C25 180.000 0.000 0
LOR CONST_2 C22 C23 C28 C27 180.000 0.000 0
LOR CONST_3 C23 C28 C27 C26 0.000 0.000 0
LOR CONST_4 C28 C27 C26 C25 0.000 0.000 0
LOR CONST_5 C27 C26 C25 C24 0.000 0.000 0
LOR CONST_6 C26 C25 C24 C23 0.000 0.000 0
LOR var_3 C21 C22 N22 H221 -59.998 20.000 1
LOR CONST_7 O21 C21 N2 C2 0.000 0.000 0
LOR var_4 C21 N2 C2 C3 151.587 20.000 3
LOR var_5 N2 C2 C3 C4 -0.468 20.000 3
LOR var_6 C2 C3 N8 C7 -150.000 20.000 3
LOR var_7 C2 C3 C4 C5 150.000 20.000 3
LOR var_8 C3 C4 C5 C6 -60.000 20.000 3
LOR var_9 C4 C5 C6 C7 30.000 20.000 3
LOR var_10 C5 C6 C7 N8 0.000 20.000 1
LOR var_11 C6 C7 C8 O81 -179.989 20.000 1
LOR CONST_8 C6 C7 N8 C1 -150.000 0.000 0
LOR CONST_9 C7 N8 C1 O1 0.000 0.000 0
LOR var_12 N8 C1 C2 N2 -103.601 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
LOR chir_01 C2 C1 C3 N2 positiv
LOR chir_02 C3 C2 N8 C4 positiv
LOR chir_03 C22 C21 N22 C23 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
LOR plan-1 C1 0.020
LOR plan-1 O1 0.020
LOR plan-1 C2 0.020
LOR plan-1 N8 0.020
LOR plan-2 N8 0.020
LOR plan-2 C1 0.020
LOR plan-2 C3 0.020
LOR plan-2 C7 0.020
LOR plan-3 C7 0.020
LOR plan-3 N8 0.020
LOR plan-3 C8 0.020
LOR plan-3 C6 0.020
LOR plan-4 C8 0.020
LOR plan-4 C7 0.020
LOR plan-4 O81 0.020
LOR plan-4 O82 0.020
LOR plan-5 C6 0.020
LOR plan-5 C7 0.020
LOR plan-5 CL 0.020
LOR plan-5 C5 0.020
LOR plan-6 N2 0.020
LOR plan-6 C2 0.020
LOR plan-6 C21 0.020
LOR plan-6 HN2 0.020
LOR plan-7 C21 0.020
LOR plan-7 N2 0.020
LOR plan-7 O21 0.020
LOR plan-7 C22 0.020
LOR plan-7 HN2 0.020
LOR plan-8 N22 0.020
LOR plan-8 C22 0.020
LOR plan-8 H221 0.020
LOR plan-8 H222 0.020
LOR plan-9 C23 0.020
LOR plan-9 C22 0.020
LOR plan-9 C24 0.020
LOR plan-9 C28 0.020
LOR plan-9 C25 0.020
LOR plan-9 C26 0.020
LOR plan-9 C27 0.020
LOR plan-9 H24 0.020
LOR plan-9 H25 0.020
LOR plan-9 H26 0.020
LOR plan-9 H27 0.020
LOR plan-9 H28 0.020
# ------------------------------------------------------
|
