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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
LG7 LG7 '4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRA' non-polymer 36 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LG7
#
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
LG7 N23 N NS 0.000 0.000 0.000 0.000
LG7 C22 C CSP 0.000 -1.155 0.035 0.006
LG7 C15 C CR6 0.000 -2.590 0.078 0.011
LG7 C14 C CR16 0.000 -3.195 1.093 -0.729
LG7 H14 H H 0.000 -2.585 1.803 -1.274
LG7 C13 C CR16 0.000 -4.582 1.195 -0.768
LG7 H13 H H 0.000 -5.048 1.985 -1.344
LG7 C16 C CR66 0.000 -3.367 -0.851 0.724
LG7 C17 C CR16 0.000 -2.774 -1.879 1.475
LG7 H17 H H 0.000 -1.695 -1.963 1.510
LG7 C21 C CR66 0.000 -4.777 -0.747 0.685
LG7 C20 C CR16 0.000 -5.555 -1.675 1.397
LG7 H20 H H 0.000 -6.635 -1.601 1.372
LG7 C19 C CR16 0.000 -4.949 -2.691 2.137
LG7 H19 H H 0.000 -5.559 -3.401 2.682
LG7 C18 C CR16 0.000 -3.561 -2.793 2.176
LG7 H18 H H 0.000 -3.093 -3.582 2.751
LG7 C12 C CR6 0.000 -5.379 0.282 -0.067
LG7 N9 N N 0.000 -6.800 0.436 -0.144
LG7 C10 C C 0.000 -7.623 -0.240 -1.056
LG7 O11 O O 0.000 -7.333 -1.139 -1.837
LG7 N5 N NT 0.000 -8.920 0.206 -0.816
LG7 C4 C CH2 0.000 -10.146 -0.543 -1.011
LG7 H41 H H 0.000 -10.004 -1.617 -0.875
LG7 H42 H H 0.000 -10.596 -0.358 -1.989
LG7 C3 C CH2 0.000 -11.070 -0.004 0.089
LG7 H32 H H 0.000 -11.660 -0.797 0.554
LG7 H31 H H 0.000 -11.739 0.775 -0.282
LG7 C7 C C 0.000 -7.577 1.203 0.724
LG7 O8 O O 0.000 -7.244 1.872 1.694
LG7 C6 C CH1 0.000 -9.013 1.168 0.243
LG7 H6 H H 0.000 -9.312 2.149 -0.152
LG7 C2 C CH1 0.000 -10.105 0.596 1.128
LG7 H2 H H 0.000 -10.594 1.382 1.720
LG7 O1 O OH1 0.000 -9.591 -0.436 1.960
LG7 HO1 H H 0.000 -9.519 -1.253 1.450
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
LG7 N23 n/a C22 START
LG7 C22 N23 C15 .
LG7 C15 C22 C16 .
LG7 C14 C15 C13 .
LG7 H14 C14 . .
LG7 C13 C14 H13 .
LG7 H13 C13 . .
LG7 C16 C15 C21 .
LG7 C17 C16 H17 .
LG7 H17 C17 . .
LG7 C21 C16 C12 .
LG7 C20 C21 C19 .
LG7 H20 C20 . .
LG7 C19 C20 C18 .
LG7 H19 C19 . .
LG7 C18 C19 H18 .
LG7 H18 C18 . .
LG7 C12 C21 N9 .
LG7 N9 C12 C7 .
LG7 C10 N9 N5 .
LG7 O11 C10 . .
LG7 N5 C10 C4 .
LG7 C4 N5 C3 .
LG7 H41 C4 . .
LG7 H42 C4 . .
LG7 C3 C4 H31 .
LG7 H32 C3 . .
LG7 H31 C3 . .
LG7 C7 N9 C6 .
LG7 O8 C7 . .
LG7 C6 C7 C2 .
LG7 H6 C6 . .
LG7 C2 C6 O1 .
LG7 H2 C2 . .
LG7 O1 C2 HO1 .
LG7 HO1 O1 . END
LG7 C13 C12 . ADD
LG7 C18 C17 . ADD
LG7 C2 C3 . ADD
LG7 N5 C6 . 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
LG7 C13 C14 single 1.390 0.020
LG7 C13 C12 double 1.390 0.020
LG7 H13 C13 single 1.083 0.020
LG7 C18 C17 single 1.390 0.020
LG7 C18 C19 double 1.390 0.020
LG7 H18 C18 single 1.083 0.020
LG7 C17 C16 double 1.390 0.020
LG7 H17 C17 single 1.083 0.020
LG7 C16 C15 single 1.490 0.020
LG7 C21 C16 single 1.490 0.020
LG7 C14 C15 double 1.390 0.020
LG7 C15 C22 single 1.285 0.020
LG7 C19 C20 single 1.390 0.020
LG7 H19 C19 single 1.083 0.020
LG7 C20 C21 double 1.390 0.020
LG7 H20 C20 single 1.083 0.020
LG7 C12 C21 single 1.490 0.020
LG7 C22 N23 triple 1.158 0.020
LG7 N9 C12 single 1.400 0.020
LG7 O1 C2 single 1.432 0.020
LG7 HO1 O1 single 0.967 0.020
LG7 C2 C3 single 1.524 0.020
LG7 C2 C6 single 1.524 0.020
LG7 H2 C2 single 1.099 0.020
LG7 C3 C4 single 1.524 0.020
LG7 H31 C3 single 1.092 0.020
LG7 H32 C3 single 1.092 0.020
LG7 C4 N5 single 1.469 0.020
LG7 H41 C4 single 1.092 0.020
LG7 H42 C4 single 1.092 0.020
LG7 N5 C10 single 1.416 0.020
LG7 N5 C6 single 1.469 0.020
LG7 C6 C7 single 1.500 0.020
LG7 H6 C6 single 1.099 0.020
LG7 C7 N9 single 1.330 0.020
LG7 O8 C7 double 1.220 0.020
LG7 C10 N9 single 1.330 0.020
LG7 O11 C10 double 1.220 0.020
LG7 H14 C14 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
LG7 N23 C22 C15 180.000 3.000
LG7 C22 C15 C14 120.000 3.000
LG7 C22 C15 C16 120.000 3.000
LG7 C14 C15 C16 120.000 3.000
LG7 C15 C14 H14 120.000 3.000
LG7 C15 C14 C13 120.000 3.000
LG7 H14 C14 C13 120.000 3.000
LG7 C14 C13 H13 120.000 3.000
LG7 C14 C13 C12 120.000 3.000
LG7 H13 C13 C12 120.000 3.000
LG7 C15 C16 C17 120.000 3.000
LG7 C15 C16 C21 120.000 3.000
LG7 C17 C16 C21 120.000 3.000
LG7 C16 C17 H17 120.000 3.000
LG7 C16 C17 C18 120.000 3.000
LG7 H17 C17 C18 120.000 3.000
LG7 C16 C21 C20 120.000 3.000
LG7 C16 C21 C12 120.000 3.000
LG7 C20 C21 C12 120.000 3.000
LG7 C21 C20 H20 120.000 3.000
LG7 C21 C20 C19 120.000 3.000
LG7 H20 C20 C19 120.000 3.000
LG7 C20 C19 H19 120.000 3.000
LG7 C20 C19 C18 120.000 3.000
LG7 H19 C19 C18 120.000 3.000
LG7 C19 C18 H18 120.000 3.000
LG7 C19 C18 C17 120.000 3.000
LG7 H18 C18 C17 120.000 3.000
LG7 C21 C12 N9 120.000 3.000
LG7 C21 C12 C13 120.000 3.000
LG7 N9 C12 C13 120.000 3.000
LG7 C12 N9 C10 120.000 3.000
LG7 C12 N9 C7 120.000 3.000
LG7 C10 N9 C7 120.000 3.000
LG7 N9 C10 O11 123.000 3.000
LG7 N9 C10 N5 120.000 3.000
LG7 O11 C10 N5 120.000 3.000
LG7 C10 N5 C4 109.470 3.000
LG7 C10 N5 C6 109.470 3.000
LG7 C4 N5 C6 109.470 3.000
LG7 N5 C4 H41 109.470 3.000
LG7 N5 C4 H42 109.470 3.000
LG7 N5 C4 C3 109.470 3.000
LG7 H41 C4 H42 107.900 3.000
LG7 H41 C4 C3 109.470 3.000
LG7 H42 C4 C3 109.470 3.000
LG7 C4 C3 H32 109.470 3.000
LG7 C4 C3 H31 109.470 3.000
LG7 C4 C3 C2 111.000 3.000
LG7 H32 C3 H31 107.900 3.000
LG7 H32 C3 C2 109.470 3.000
LG7 H31 C3 C2 109.470 3.000
LG7 N9 C7 O8 123.000 3.000
LG7 N9 C7 C6 116.500 3.000
LG7 O8 C7 C6 120.500 3.000
LG7 C7 C6 H6 108.810 3.000
LG7 C7 C6 C2 109.470 3.000
LG7 C7 C6 N5 109.500 3.000
LG7 H6 C6 C2 108.340 3.000
LG7 H6 C6 N5 109.500 3.000
LG7 C2 C6 N5 109.500 3.000
LG7 C6 C2 H2 108.340 3.000
LG7 C6 C2 O1 109.470 3.000
LG7 C6 C2 C3 111.000 3.000
LG7 H2 C2 O1 109.470 3.000
LG7 H2 C2 C3 108.340 3.000
LG7 O1 C2 C3 109.470 3.000
LG7 C2 O1 HO1 109.470 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
LG7 var_1 N23 C22 C15 C16 145.687 20.000 1
LG7 CONST_1 C22 C15 C14 C13 180.000 0.000 0
LG7 CONST_2 C15 C14 C13 C12 0.000 0.000 0
LG7 CONST_3 C14 C13 C12 C21 0.000 0.000 0
LG7 CONST_4 C22 C15 C16 C21 180.000 0.000 0
LG7 CONST_5 C15 C16 C17 C18 180.000 0.000 0
LG7 CONST_6 C15 C16 C21 C12 0.000 0.000 0
LG7 CONST_7 C16 C21 C20 C19 0.000 0.000 0
LG7 CONST_8 C21 C20 C19 C18 0.000 0.000 0
LG7 CONST_9 C20 C19 C18 C17 0.000 0.000 0
LG7 CONST_10 C19 C18 C17 C16 0.000 0.000 0
LG7 CONST_11 C16 C21 C12 N9 180.000 0.000 0
LG7 var_2 C21 C12 N9 C7 90.030 20.000 1
LG7 CONST_12 C12 N9 C10 N5 180.000 0.000 0
LG7 var_3 N9 C10 N5 C4 -150.000 20.000 1
LG7 var_4 C10 N5 C6 C7 0.000 20.000 1
LG7 var_5 C10 N5 C4 C3 150.000 20.000 1
LG7 var_6 N5 C4 C3 C2 -30.000 20.000 3
LG7 CONST_13 C12 N9 C7 C6 180.000 0.000 0
LG7 var_7 N9 C7 C6 C2 120.000 20.000 3
LG7 var_8 C7 C6 C2 O1 -30.000 20.000 3
LG7 var_9 C6 C2 C3 C4 30.000 20.000 3
LG7 var_10 C6 C2 O1 HO1 -79.576 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
LG7 chir_01 C2 O1 C3 C6 positiv
LG7 chir_02 N5 C4 C6 C10 negativ
LG7 chir_03 C6 C2 N5 C7 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
LG7 plan-1 C13 0.020
LG7 plan-1 C12 0.020
LG7 plan-1 C14 0.020
LG7 plan-1 H13 0.020
LG7 plan-1 C15 0.020
LG7 plan-1 C16 0.020
LG7 plan-1 C22 0.020
LG7 plan-1 C21 0.020
LG7 plan-1 N9 0.020
LG7 plan-1 H14 0.020
LG7 plan-1 C18 0.020
LG7 plan-1 C17 0.020
LG7 plan-1 C19 0.020
LG7 plan-1 C20 0.020
LG7 plan-1 H18 0.020
LG7 plan-1 H17 0.020
LG7 plan-1 H19 0.020
LG7 plan-1 H20 0.020
LG7 plan-2 C7 0.020
LG7 plan-2 C6 0.020
LG7 plan-2 O8 0.020
LG7 plan-2 N9 0.020
LG7 plan-3 N9 0.020
LG7 plan-3 C12 0.020
LG7 plan-3 C7 0.020
LG7 plan-3 C10 0.020
LG7 plan-4 C10 0.020
LG7 plan-4 N5 0.020
LG7 plan-4 N9 0.020
LG7 plan-4 O11 0.020
# ------------------------------------------------------
|
