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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
LP7 LP7 'ethyl 1,4-dihydroxy-2-oxo-1,2-dihydr' non-polymer 30 18 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LP7
#
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
LP7 O12 O O -0.500 0.000 0.000 0.000
LP7 C11 C C 0.000 -0.751 -0.760 0.651
LP7 O13 O O2 -0.500 -0.293 -1.805 1.162
LP7 C14 C CH2 0.000 1.153 -2.150 0.997
LP7 H14 H H 0.000 1.743 -1.334 1.419
LP7 H14A H H 0.000 1.358 -2.231 -0.073
LP7 C15 C CH3 0.000 1.528 -3.462 1.689
LP7 H15B H H 0.000 0.957 -4.257 1.281
LP7 H15A H H 0.000 2.559 -3.661 1.544
LP7 H15 H H 0.000 1.329 -3.387 2.728
LP7 C7 C CH1 0.000 -2.208 -0.415 0.819
LP7 H7 H H 0.000 -2.438 -0.313 1.889
LP7 C8 C CH1 0.000 -2.505 0.906 0.107
LP7 H12 H H 0.000 -2.055 1.735 0.671
LP7 O O OH1 0.000 -1.950 0.872 -1.210
LP7 H11 H H 0.000 -2.137 1.708 -1.660
LP7 C3 C CR6 0.000 -3.994 1.109 0.019
LP7 C2 C CR16 0.000 -4.524 2.385 0.064
LP7 H2 H H 0.000 -3.882 3.249 0.186
LP7 C C CR16 0.000 -5.901 2.533 -0.051
LP7 H H H 0.000 -6.351 3.517 -0.020
LP7 C6 C C 0.000 -3.054 -1.511 0.227
LP7 O10 O O 0.000 -2.590 -2.624 0.098
LP7 N5 N N 0.000 -4.318 -1.270 -0.159
LP7 O9 O OH1 0.000 -5.127 -2.342 -0.609
LP7 HO9 H H 0.000 -4.624 -3.169 -0.576
LP7 C4 C CR6 0.000 -4.845 0.020 -0.123
LP7 N N NRD6 0.000 -6.151 0.204 -0.236
LP7 C1 C CR16 0.000 -6.688 1.408 -0.205
LP7 H1 H H 0.000 -7.761 1.516 -0.301
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
LP7 O12 n/a C11 START
LP7 C11 O12 C7 .
LP7 O13 C11 C14 .
LP7 C14 O13 C15 .
LP7 H14 C14 . .
LP7 H14A C14 . .
LP7 C15 C14 H15 .
LP7 H15B C15 . .
LP7 H15A C15 . .
LP7 H15 C15 . .
LP7 C7 C11 C6 .
LP7 H7 C7 . .
LP7 C8 C7 C3 .
LP7 H12 C8 . .
LP7 O C8 H11 .
LP7 H11 O . .
LP7 C3 C8 C2 .
LP7 C2 C3 C .
LP7 H2 C2 . .
LP7 C C2 H .
LP7 H C . .
LP7 C6 C7 N5 .
LP7 O10 C6 . .
LP7 N5 C6 C4 .
LP7 O9 N5 HO9 .
LP7 HO9 O9 . .
LP7 C4 N5 N .
LP7 N C4 C1 .
LP7 C1 N H1 .
LP7 H1 C1 . END
LP7 C C1 . ADD
LP7 C3 C4 . 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
LP7 C C1 double 1.390 0.020
LP7 C C2 single 1.390 0.020
LP7 H C single 1.083 0.020
LP7 N C4 double 1.350 0.020
LP7 O C8 single 1.432 0.020
LP7 C1 N single 1.337 0.020
LP7 H1 C1 single 1.083 0.020
LP7 C2 C3 double 1.390 0.020
LP7 H2 C2 single 1.083 0.020
LP7 C3 C4 single 1.487 0.020
LP7 C3 C8 single 1.480 0.020
LP7 C4 N5 single 1.400 0.020
LP7 O9 N5 single 1.392 0.020
LP7 N5 C6 single 1.330 0.020
LP7 O10 C6 double 1.220 0.020
LP7 C6 C7 single 1.500 0.020
LP7 C7 C11 single 1.500 0.020
LP7 H7 C7 single 1.099 0.020
LP7 C8 C7 single 1.524 0.020
LP7 HO9 O9 single 0.967 0.020
LP7 C11 O12 deloc 1.220 0.020
LP7 O13 C11 deloc 1.454 0.020
LP7 C14 O13 single 1.426 0.020
LP7 C15 C14 single 1.513 0.020
LP7 H14 C14 single 1.092 0.020
LP7 H14A C14 single 1.092 0.020
LP7 H15 C15 single 1.059 0.020
LP7 H15A C15 single 1.059 0.020
LP7 H15B C15 single 1.059 0.020
LP7 H11 O single 0.967 0.020
LP7 H12 C8 single 1.099 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
LP7 O12 C11 O13 119.000 3.000
LP7 O12 C11 C7 120.500 3.000
LP7 O13 C11 C7 120.000 3.000
LP7 C11 O13 C14 120.000 3.000
LP7 O13 C14 H14 109.470 3.000
LP7 O13 C14 H14A 109.470 3.000
LP7 O13 C14 C15 109.470 3.000
LP7 H14 C14 H14A 107.900 3.000
LP7 H14 C14 C15 109.470 3.000
LP7 H14A C14 C15 109.470 3.000
LP7 C14 C15 H15B 109.470 3.000
LP7 C14 C15 H15A 109.470 3.000
LP7 C14 C15 H15 109.470 3.000
LP7 H15B C15 H15A 109.470 3.000
LP7 H15B C15 H15 109.470 3.000
LP7 H15A C15 H15 109.470 3.000
LP7 C11 C7 H7 108.810 3.000
LP7 C11 C7 C8 109.470 3.000
LP7 C11 C7 C6 111.000 3.000
LP7 H7 C7 C8 108.340 3.000
LP7 H7 C7 C6 108.810 3.000
LP7 C8 C7 C6 109.470 3.000
LP7 C7 C8 H12 108.340 3.000
LP7 C7 C8 O 109.470 3.000
LP7 C7 C8 C3 109.470 3.000
LP7 H12 C8 O 109.470 3.000
LP7 H12 C8 C3 109.470 3.000
LP7 O C8 C3 109.470 3.000
LP7 C8 O H11 109.470 3.000
LP7 C8 C3 C2 120.000 3.000
LP7 C8 C3 C4 120.000 3.000
LP7 C2 C3 C4 120.000 3.000
LP7 C3 C2 H2 120.000 3.000
LP7 C3 C2 C 120.000 3.000
LP7 H2 C2 C 120.000 3.000
LP7 C2 C H 120.000 3.000
LP7 C2 C C1 120.000 3.000
LP7 H C C1 120.000 3.000
LP7 C7 C6 O10 120.500 3.000
LP7 C7 C6 N5 116.500 3.000
LP7 O10 C6 N5 123.000 3.000
LP7 C6 N5 O9 120.000 3.000
LP7 C6 N5 C4 120.000 3.000
LP7 O9 N5 C4 120.000 3.000
LP7 N5 O9 HO9 109.470 3.000
LP7 N5 C4 N 120.000 3.000
LP7 N5 C4 C3 120.000 3.000
LP7 N C4 C3 120.000 3.000
LP7 C4 N C1 120.000 3.000
LP7 N C1 H1 120.000 3.000
LP7 N C1 C 120.000 3.000
LP7 H1 C1 C 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
LP7 var_1 O12 C11 O13 C14 -0.032 20.000 1
LP7 var_2 C11 O13 C14 C15 -179.963 20.000 1
LP7 var_3 O13 C14 C15 H15 -59.959 20.000 3
LP7 var_4 O12 C11 C7 C6 120.013 20.000 3
LP7 var_5 C11 C7 C8 C3 180.000 20.000 3
LP7 var_6 C7 C8 O H11 -179.933 20.000 1
LP7 var_7 C7 C8 C3 C2 150.000 20.000 1
LP7 CONST_1 C8 C3 C4 N5 0.000 0.000 0
LP7 CONST_2 C8 C3 C2 C 180.000 0.000 0
LP7 CONST_3 C3 C2 C C1 0.000 0.000 0
LP7 CONST_4 C2 C C1 N 0.000 0.000 0
LP7 var_8 C11 C7 C6 N5 -150.000 20.000 3
LP7 CONST_5 C7 C6 N5 C4 0.000 0.000 0
LP7 var_9 C6 N5 O9 HO9 -0.050 20.000 1
LP7 var_10 C6 N5 C4 N 180.000 20.000 1
LP7 CONST_6 N5 C4 N C1 180.000 0.000 0
LP7 CONST_7 C4 N C1 C 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
LP7 chir_01 C7 C6 C8 C11 positiv
LP7 chir_02 C8 O C3 C7 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
LP7 plan-1 C 0.020
LP7 plan-1 C1 0.020
LP7 plan-1 C2 0.020
LP7 plan-1 H 0.020
LP7 plan-1 N 0.020
LP7 plan-1 C3 0.020
LP7 plan-1 C4 0.020
LP7 plan-1 H1 0.020
LP7 plan-1 H2 0.020
LP7 plan-1 C8 0.020
LP7 plan-1 N5 0.020
LP7 plan-2 N5 0.020
LP7 plan-2 C4 0.020
LP7 plan-2 C6 0.020
LP7 plan-2 O9 0.020
LP7 plan-3 C6 0.020
LP7 plan-3 N5 0.020
LP7 plan-3 C7 0.020
LP7 plan-3 O10 0.020
LP7 plan-4 C11 0.020
LP7 plan-4 C7 0.020
LP7 plan-4 O12 0.020
LP7 plan-4 O13 0.020
# ------------------------------------------------------
|
