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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
LOB LOB 'LOBELINE ' non-polymer 52 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOB
#
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
LOB O1 O O 0.000 0.000 0.000 0.000
LOB C3 C C 0.000 -0.579 0.894 -0.581
LOB C1 C CR6 0.000 0.189 1.969 -1.228
LOB C4 C CR16 0.000 -0.475 2.998 -1.904
LOB H4 H H 0.000 -1.556 3.003 -1.957
LOB C7 C CR16 0.000 0.252 4.006 -2.502
LOB H7 H H 0.000 -0.260 4.809 -3.017
LOB C6 C CR16 0.000 1.635 3.994 -2.446
LOB H6 H H 0.000 2.200 4.786 -2.921
LOB C5 C CR16 0.000 2.300 2.976 -1.785
LOB H5 H H 0.000 3.382 2.974 -1.746
LOB C2 C CR16 0.000 1.587 1.964 -1.176
LOB H2 H H 0.000 2.108 1.168 -0.659
LOB C8 C CH2 0.000 -2.084 0.902 -0.640
LOB H8C1 H H 0.000 -2.406 0.964 -1.682
LOB H8C2 H H 0.000 -2.464 1.766 -0.091
LOB C9 C CH1 0.000 -2.626 -0.383 -0.012
LOB H9 H H 0.000 -2.212 -0.499 0.999
LOB N1 N NT 0.000 -4.090 -0.306 0.066
LOB C22 C CH3 0.000 -4.407 0.855 0.907
LOB H223 H H 0.000 -4.027 1.734 0.453
LOB H222 H H 0.000 -5.458 0.939 1.013
LOB H221 H H 0.000 -3.965 0.731 1.861
LOB C11 C CH1 0.000 -4.551 -1.493 0.796
LOB H11 H H 0.000 -4.034 -1.550 1.764
LOB C13 C CH2 0.000 -4.247 -2.752 -0.018
LOB H131 H H 0.000 -4.740 -2.687 -0.990
LOB H132 H H 0.000 -4.612 -3.631 0.517
LOB C15 C CH2 0.000 -2.732 -2.867 -0.219
LOB H151 H H 0.000 -2.511 -3.719 -0.866
LOB H152 H H 0.000 -2.242 -3.009 0.747
LOB C12 C CH2 0.000 -2.217 -1.580 -0.871
LOB H122 H H 0.000 -2.647 -1.478 -1.869
LOB H121 H H 0.000 -1.128 -1.620 -0.947
LOB C14 C CH2 0.000 -6.059 -1.391 1.030
LOB H141 H H 0.000 -6.578 -1.402 0.069
LOB H142 H H 0.000 -6.284 -0.459 1.553
LOB C16 C CH1 0.000 -6.525 -2.579 1.877
LOB H16 H H 0.000 -6.241 -3.517 1.379
LOB O2 O OH1 0.000 -5.907 -2.516 3.164
LOB HA H H 0.000 -6.202 -1.718 3.623
LOB C17 C CR6 0.000 -8.022 -2.526 2.035
LOB C19 C CR16 0.000 -8.589 -1.685 2.974
LOB H19 H H 0.000 -7.956 -1.066 3.599
LOB C10 C CR16 0.000 -9.963 -1.633 3.116
LOB H10 H H 0.000 -10.407 -0.969 3.847
LOB C21 C CR16 0.000 -10.770 -2.430 2.326
LOB H21 H H 0.000 -11.846 -2.391 2.439
LOB C20 C CR16 0.000 -10.203 -3.275 1.389
LOB H20 H H 0.000 -10.835 -3.899 0.770
LOB C18 C CR16 0.000 -8.829 -3.323 1.245
LOB H18 H H 0.000 -8.385 -3.984 0.511
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
LOB O1 n/a C3 START
LOB C3 O1 C8 .
LOB C1 C3 C4 .
LOB C4 C1 C7 .
LOB H4 C4 . .
LOB C7 C4 C6 .
LOB H7 C7 . .
LOB C6 C7 C5 .
LOB H6 C6 . .
LOB C5 C6 C2 .
LOB H5 C5 . .
LOB C2 C5 H2 .
LOB H2 C2 . .
LOB C8 C3 C9 .
LOB H8C1 C8 . .
LOB H8C2 C8 . .
LOB C9 C8 N1 .
LOB H9 C9 . .
LOB N1 C9 C11 .
LOB C22 N1 H221 .
LOB H223 C22 . .
LOB H222 C22 . .
LOB H221 C22 . .
LOB C11 N1 C14 .
LOB H11 C11 . .
LOB C13 C11 C15 .
LOB H131 C13 . .
LOB H132 C13 . .
LOB C15 C13 C12 .
LOB H151 C15 . .
LOB H152 C15 . .
LOB C12 C15 H121 .
LOB H122 C12 . .
LOB H121 C12 . .
LOB C14 C11 C16 .
LOB H141 C14 . .
LOB H142 C14 . .
LOB C16 C14 C17 .
LOB H16 C16 . .
LOB O2 C16 HA .
LOB HA O2 . .
LOB C17 C16 C19 .
LOB C19 C17 C10 .
LOB H19 C19 . .
LOB C10 C19 C21 .
LOB H10 C10 . .
LOB C21 C10 C20 .
LOB H21 C21 . .
LOB C20 C21 C18 .
LOB H20 C20 . .
LOB C18 C20 H18 .
LOB H18 C18 . END
LOB C1 C2 . ADD
LOB C9 C12 . ADD
LOB C17 C18 . 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
LOB C3 O1 double 1.220 0.020
LOB C1 C3 single 1.500 0.020
LOB C8 C3 single 1.510 0.020
LOB C1 C2 double 1.390 0.020
LOB C4 C1 single 1.390 0.020
LOB C2 C5 single 1.390 0.020
LOB H2 C2 single 1.083 0.020
LOB C5 C6 double 1.390 0.020
LOB H5 C5 single 1.083 0.020
LOB C6 C7 single 1.390 0.020
LOB H6 C6 single 1.083 0.020
LOB C7 C4 double 1.390 0.020
LOB H7 C7 single 1.083 0.020
LOB H4 C4 single 1.083 0.020
LOB C9 C8 single 1.524 0.020
LOB H8C1 C8 single 1.092 0.020
LOB H8C2 C8 single 1.092 0.020
LOB C9 C12 single 1.524 0.020
LOB N1 C9 single 1.469 0.020
LOB H9 C9 single 1.099 0.020
LOB C12 C15 single 1.524 0.020
LOB H121 C12 single 1.092 0.020
LOB H122 C12 single 1.092 0.020
LOB C15 C13 single 1.524 0.020
LOB H151 C15 single 1.092 0.020
LOB H152 C15 single 1.092 0.020
LOB C13 C11 single 1.524 0.020
LOB H131 C13 single 1.092 0.020
LOB H132 C13 single 1.092 0.020
LOB C11 N1 single 1.469 0.020
LOB C14 C11 single 1.524 0.020
LOB H11 C11 single 1.099 0.020
LOB C22 N1 single 1.469 0.020
LOB H221 C22 single 1.059 0.020
LOB H222 C22 single 1.059 0.020
LOB H223 C22 single 1.059 0.020
LOB C16 C14 single 1.524 0.020
LOB H141 C14 single 1.092 0.020
LOB H142 C14 single 1.092 0.020
LOB O2 C16 single 1.432 0.020
LOB C17 C16 single 1.480 0.020
LOB H16 C16 single 1.099 0.020
LOB HA O2 single 0.967 0.020
LOB C17 C18 double 1.390 0.020
LOB C19 C17 single 1.390 0.020
LOB C18 C20 single 1.390 0.020
LOB H18 C18 single 1.083 0.020
LOB C20 C21 double 1.390 0.020
LOB H20 C20 single 1.083 0.020
LOB C21 C10 single 1.390 0.020
LOB H21 C21 single 1.083 0.020
LOB C10 C19 double 1.390 0.020
LOB H10 C10 single 1.083 0.020
LOB H19 C19 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
LOB O1 C3 C1 120.500 3.000
LOB O1 C3 C8 120.500 3.000
LOB C1 C3 C8 120.000 3.000
LOB C3 C1 C4 120.000 3.000
LOB C3 C1 C2 120.000 3.000
LOB C4 C1 C2 120.000 3.000
LOB C1 C4 H4 120.000 3.000
LOB C1 C4 C7 120.000 3.000
LOB H4 C4 C7 120.000 3.000
LOB C4 C7 H7 120.000 3.000
LOB C4 C7 C6 120.000 3.000
LOB H7 C7 C6 120.000 3.000
LOB C7 C6 H6 120.000 3.000
LOB C7 C6 C5 120.000 3.000
LOB H6 C6 C5 120.000 3.000
LOB C6 C5 H5 120.000 3.000
LOB C6 C5 C2 120.000 3.000
LOB H5 C5 C2 120.000 3.000
LOB C5 C2 H2 120.000 3.000
LOB C5 C2 C1 120.000 3.000
LOB H2 C2 C1 120.000 3.000
LOB C3 C8 H8C1 109.470 3.000
LOB C3 C8 H8C2 109.470 3.000
LOB C3 C8 C9 109.470 3.000
LOB H8C1 C8 H8C2 107.900 3.000
LOB H8C1 C8 C9 109.470 3.000
LOB H8C2 C8 C9 109.470 3.000
LOB C8 C9 H9 108.340 3.000
LOB C8 C9 N1 109.500 3.000
LOB C8 C9 C12 109.470 3.000
LOB H9 C9 N1 109.500 3.000
LOB H9 C9 C12 108.340 3.000
LOB N1 C9 C12 109.500 3.000
LOB C9 N1 C22 109.470 3.000
LOB C9 N1 C11 109.500 3.000
LOB C22 N1 C11 109.470 3.000
LOB N1 C22 H223 109.470 3.000
LOB N1 C22 H222 109.470 3.000
LOB N1 C22 H221 109.470 3.000
LOB H223 C22 H222 109.470 3.000
LOB H223 C22 H221 109.470 3.000
LOB H222 C22 H221 109.470 3.000
LOB N1 C11 H11 109.500 3.000
LOB N1 C11 C13 109.500 3.000
LOB N1 C11 C14 109.500 3.000
LOB H11 C11 C13 108.340 3.000
LOB H11 C11 C14 108.340 3.000
LOB C13 C11 C14 109.470 3.000
LOB C11 C13 H131 109.470 3.000
LOB C11 C13 H132 109.470 3.000
LOB C11 C13 C15 111.000 3.000
LOB H131 C13 H132 107.900 3.000
LOB H131 C13 C15 109.470 3.000
LOB H132 C13 C15 109.470 3.000
LOB C13 C15 H151 109.470 3.000
LOB C13 C15 H152 109.470 3.000
LOB C13 C15 C12 111.000 3.000
LOB H151 C15 H152 107.900 3.000
LOB H151 C15 C12 109.470 3.000
LOB H152 C15 C12 109.470 3.000
LOB C15 C12 H122 109.470 3.000
LOB C15 C12 H121 109.470 3.000
LOB C15 C12 C9 111.000 3.000
LOB H122 C12 H121 107.900 3.000
LOB H122 C12 C9 109.470 3.000
LOB H121 C12 C9 109.470 3.000
LOB C11 C14 H141 109.470 3.000
LOB C11 C14 H142 109.470 3.000
LOB C11 C14 C16 111.000 3.000
LOB H141 C14 H142 107.900 3.000
LOB H141 C14 C16 109.470 3.000
LOB H142 C14 C16 109.470 3.000
LOB C14 C16 H16 108.340 3.000
LOB C14 C16 O2 109.470 3.000
LOB C14 C16 C17 109.470 3.000
LOB H16 C16 O2 109.470 3.000
LOB H16 C16 C17 109.470 3.000
LOB O2 C16 C17 109.470 3.000
LOB C16 O2 HA 109.470 3.000
LOB C16 C17 C19 120.000 3.000
LOB C16 C17 C18 120.000 3.000
LOB C19 C17 C18 120.000 3.000
LOB C17 C19 H19 120.000 3.000
LOB C17 C19 C10 120.000 3.000
LOB H19 C19 C10 120.000 3.000
LOB C19 C10 H10 120.000 3.000
LOB C19 C10 C21 120.000 3.000
LOB H10 C10 C21 120.000 3.000
LOB C10 C21 H21 120.000 3.000
LOB C10 C21 C20 120.000 3.000
LOB H21 C21 C20 120.000 3.000
LOB C21 C20 H20 120.000 3.000
LOB C21 C20 C18 120.000 3.000
LOB H20 C20 C18 120.000 3.000
LOB C20 C18 H18 120.000 3.000
LOB C20 C18 C17 120.000 3.000
LOB H18 C18 C17 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
LOB var_1 O1 C3 C1 C4 179.744 20.000 1
LOB CONST_1 C3 C1 C2 C5 180.000 0.000 0
LOB CONST_2 C3 C1 C4 C7 180.000 0.000 0
LOB CONST_3 C1 C4 C7 C6 0.000 0.000 0
LOB CONST_4 C4 C7 C6 C5 0.000 0.000 0
LOB CONST_5 C7 C6 C5 C2 0.000 0.000 0
LOB CONST_6 C6 C5 C2 C1 0.000 0.000 0
LOB var_2 O1 C3 C8 C9 -5.363 20.000 3
LOB var_3 C3 C8 C9 N1 173.714 20.000 3
LOB var_4 C8 C9 C12 C15 180.000 20.000 3
LOB var_5 C8 C9 N1 C11 180.000 20.000 1
LOB var_6 C9 N1 C22 H221 -58.643 20.000 1
LOB var_7 C9 N1 C11 C14 180.000 20.000 1
LOB var_8 N1 C11 C13 C15 60.000 20.000 3
LOB var_9 C11 C13 C15 C12 -60.000 20.000 3
LOB var_10 C13 C15 C12 C9 60.000 20.000 3
LOB var_11 N1 C11 C14 C16 -176.003 20.000 3
LOB var_12 C11 C14 C16 C17 -176.466 20.000 3
LOB var_13 C14 C16 O2 HA 63.610 20.000 1
LOB var_14 C14 C16 C17 C19 -80.269 20.000 1
LOB CONST_7 C16 C17 C18 C20 180.000 0.000 0
LOB CONST_8 C16 C17 C19 C10 180.000 0.000 0
LOB CONST_9 C17 C19 C10 C21 0.000 0.000 0
LOB CONST_10 C19 C10 C21 C20 0.000 0.000 0
LOB CONST_11 C10 C21 C20 C18 0.000 0.000 0
LOB CONST_12 C21 C20 C18 C17 0.000 0.000 0
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
LOB chir_01 C9 C8 C12 N1 positiv
LOB chir_02 C11 C13 N1 C14 negativ
LOB chir_03 N1 C9 C11 C22 negativ
LOB chir_04 C16 C14 O2 C17 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
LOB plan-1 C3 0.020
LOB plan-1 O1 0.020
LOB plan-1 C1 0.020
LOB plan-1 C8 0.020
LOB plan-2 C1 0.020
LOB plan-2 C3 0.020
LOB plan-2 C2 0.020
LOB plan-2 C4 0.020
LOB plan-2 C5 0.020
LOB plan-2 C6 0.020
LOB plan-2 C7 0.020
LOB plan-2 H2 0.020
LOB plan-2 H5 0.020
LOB plan-2 H6 0.020
LOB plan-2 H7 0.020
LOB plan-2 H4 0.020
LOB plan-3 C17 0.020
LOB plan-3 C16 0.020
LOB plan-3 C18 0.020
LOB plan-3 C19 0.020
LOB plan-3 C20 0.020
LOB plan-3 C21 0.020
LOB plan-3 C10 0.020
LOB plan-3 H18 0.020
LOB plan-3 H20 0.020
LOB plan-3 H21 0.020
LOB plan-3 H10 0.020
LOB plan-3 H19 0.020
# ------------------------------------------------------
|
