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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
723 723 '(6-chloro-2-oxo-4-phenyl-1,2-dihydro' non-polymer 33 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_723
#
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
723 O3 O OC -0.500 0.000 0.000 0.000
723 C17 C C 0.000 0.075 0.377 -1.191
723 O2 O OC -0.500 1.108 0.950 -1.601
723 C2 C CH2 0.000 -1.080 0.142 -2.130
723 H2 H H 0.000 -0.749 -0.477 -2.966
723 H2A H H 0.000 -1.441 1.101 -2.509
723 C1 C CR6 0.000 -2.192 -0.559 -1.393
723 C7 C CR6 0.000 -2.180 -1.960 -1.272
723 O1 O O 0.000 -1.263 -2.590 -1.769
723 N N NR16 0.000 -3.152 -2.623 -0.623
723 HN H H 0.000 -3.106 -3.660 -0.557
723 C3 C CR6 0.000 -3.213 0.169 -0.842
723 C5 C CR66 0.000 -4.280 -0.553 -0.130
723 C13 C CR16 0.000 -5.348 0.131 0.455
723 H13 H H 0.000 -5.405 1.211 0.390
723 C14 C CR6 0.000 -6.330 -0.576 1.114
723 C15 C CR16 0.000 -6.261 -1.961 1.199
723 H15 H H 0.000 -7.039 -2.505 1.721
723 C16 C CR16 0.000 -5.214 -2.649 0.626
723 H16 H H 0.000 -5.171 -3.728 0.698
723 C6 C CR66 0.000 -4.211 -1.955 -0.044
723 CL CL CL 0.000 -7.660 0.269 1.842
723 C4 C CR6 0.000 -3.243 1.643 -0.960
723 C12 C CR16 0.000 -3.135 2.440 0.182
723 H12 H H 0.000 -3.033 1.981 1.157
723 C11 C CR16 0.000 -3.158 3.815 0.065
723 H11 H H 0.000 -3.065 4.434 0.948
723 C10 C CR16 0.000 -3.300 4.404 -1.180
723 H10 H H 0.000 -3.322 5.483 -1.266
723 C9 C CR16 0.000 -3.412 3.619 -2.314
723 H9 H H 0.000 -3.523 4.086 -3.285
723 C8 C CR16 0.000 -3.384 2.244 -2.211
723 H8 H H 0.000 -3.472 1.632 -3.100
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
723 O3 n/a C17 START
723 C17 O3 C2 .
723 O2 C17 . .
723 C2 C17 C1 .
723 H2 C2 . .
723 H2A C2 . .
723 C1 C2 C3 .
723 C7 C1 N .
723 O1 C7 . .
723 N C7 HN .
723 HN N . .
723 C3 C1 C4 .
723 C5 C3 C13 .
723 C13 C5 C14 .
723 H13 C13 . .
723 C14 C13 CL .
723 C15 C14 C16 .
723 H15 C15 . .
723 C16 C15 C6 .
723 H16 C16 . .
723 C6 C16 . .
723 CL C14 . .
723 C4 C3 C12 .
723 C12 C4 C11 .
723 H12 C12 . .
723 C11 C12 C10 .
723 H11 C11 . .
723 C10 C11 C9 .
723 H10 C10 . .
723 C9 C10 C8 .
723 H9 C9 . .
723 C8 C9 H8 .
723 H8 C8 . END
723 N C6 . ADD
723 C4 C8 . ADD
723 C5 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
723 N C6 single 1.337 0.020
723 N C7 single 1.337 0.020
723 CL C14 single 1.795 0.020
723 C1 C2 single 1.511 0.020
723 C3 C1 double 1.487 0.020
723 C7 C1 single 1.487 0.020
723 O1 C7 double 1.250 0.020
723 C2 C17 single 1.510 0.020
723 O2 C17 deloc 1.250 0.020
723 C4 C3 single 1.487 0.020
723 C5 C3 single 1.490 0.020
723 C17 O3 deloc 1.250 0.020
723 C4 C8 double 1.390 0.020
723 C12 C4 single 1.390 0.020
723 C5 C6 double 1.490 0.020
723 C13 C5 single 1.390 0.020
723 C6 C16 single 1.390 0.020
723 C8 C9 single 1.390 0.020
723 C9 C10 double 1.390 0.020
723 C10 C11 single 1.390 0.020
723 C11 C12 double 1.390 0.020
723 C14 C13 double 1.390 0.020
723 C15 C14 single 1.390 0.020
723 C16 C15 double 1.390 0.020
723 HN N single 1.040 0.020
723 H2 C2 single 1.092 0.020
723 H2A C2 single 1.092 0.020
723 H8 C8 single 1.083 0.020
723 H9 C9 single 1.083 0.020
723 H10 C10 single 1.083 0.020
723 H11 C11 single 1.083 0.020
723 H12 C12 single 1.083 0.020
723 H13 C13 single 1.083 0.020
723 H15 C15 single 1.083 0.020
723 H16 C16 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
723 O3 C17 O2 123.000 3.000
723 O3 C17 C2 118.500 3.000
723 O2 C17 C2 118.500 3.000
723 C17 C2 H2 109.470 3.000
723 C17 C2 H2A 109.470 3.000
723 C17 C2 C1 109.470 3.000
723 H2 C2 H2A 107.900 3.000
723 H2 C2 C1 109.470 3.000
723 H2A C2 C1 109.470 3.000
723 C2 C1 C7 120.000 3.000
723 C2 C1 C3 120.000 3.000
723 C7 C1 C3 120.000 3.000
723 C1 C7 O1 120.000 3.000
723 C1 C7 N 120.000 3.000
723 O1 C7 N 120.000 3.000
723 C7 N HN 120.000 3.000
723 C7 N C6 120.000 3.000
723 HN N C6 120.000 3.000
723 C1 C3 C5 120.000 3.000
723 C1 C3 C4 120.000 3.000
723 C5 C3 C4 120.000 3.000
723 C3 C5 C13 120.000 3.000
723 C3 C5 C6 120.000 3.000
723 C13 C5 C6 120.000 3.000
723 C5 C13 H13 120.000 3.000
723 C5 C13 C14 120.000 3.000
723 H13 C13 C14 120.000 3.000
723 C13 C14 C15 120.000 3.000
723 C13 C14 CL 120.000 3.000
723 C15 C14 CL 120.000 3.000
723 C14 C15 H15 120.000 3.000
723 C14 C15 C16 120.000 3.000
723 H15 C15 C16 120.000 3.000
723 C15 C16 H16 120.000 3.000
723 C15 C16 C6 120.000 3.000
723 H16 C16 C6 120.000 3.000
723 C16 C6 N 120.000 3.000
723 C16 C6 C5 120.000 3.000
723 N C6 C5 120.000 3.000
723 C3 C4 C12 120.000 3.000
723 C3 C4 C8 120.000 3.000
723 C12 C4 C8 120.000 3.000
723 C4 C12 H12 120.000 3.000
723 C4 C12 C11 120.000 3.000
723 H12 C12 C11 120.000 3.000
723 C12 C11 H11 120.000 3.000
723 C12 C11 C10 120.000 3.000
723 H11 C11 C10 120.000 3.000
723 C11 C10 H10 120.000 3.000
723 C11 C10 C9 120.000 3.000
723 H10 C10 C9 120.000 3.000
723 C10 C9 H9 120.000 3.000
723 C10 C9 C8 120.000 3.000
723 H9 C9 C8 120.000 3.000
723 C9 C8 H8 120.000 3.000
723 C9 C8 C4 120.000 3.000
723 H8 C8 C4 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
723 var_1 O3 C17 C2 C1 -0.051 20.000 3
723 var_2 C17 C2 C1 C3 95.065 20.000 2
723 CONST_1 C2 C1 C7 N 180.000 0.000 0
723 CONST_2 C1 C7 N C6 0.000 0.000 0
723 CONST_3 C7 N C6 C16 180.000 0.000 0
723 CONST_4 C2 C1 C3 C4 0.000 0.000 0
723 CONST_5 C1 C3 C5 C13 180.000 0.000 0
723 CONST_6 C3 C5 C6 C16 180.000 0.000 0
723 CONST_7 C3 C5 C13 C14 180.000 0.000 0
723 CONST_8 C5 C13 C14 CL 180.000 0.000 0
723 CONST_9 C13 C14 C15 C16 0.000 0.000 0
723 CONST_10 C14 C15 C16 C6 0.000 0.000 0
723 CONST_11 C15 C16 C6 N 180.000 0.000 0
723 CONST_12 C1 C3 C4 C12 180.000 0.000 0
723 CONST_13 C3 C4 C8 C9 180.000 0.000 0
723 CONST_14 C3 C4 C12 C11 180.000 0.000 0
723 CONST_15 C4 C12 C11 C10 0.000 0.000 0
723 CONST_16 C12 C11 C10 C9 0.000 0.000 0
723 CONST_17 C11 C10 C9 C8 0.000 0.000 0
723 CONST_18 C10 C9 C8 C4 0.000 0.000 0
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
723 plan-1 N 0.020
723 plan-1 C6 0.020
723 plan-1 C7 0.020
723 plan-1 HN 0.020
723 plan-1 C1 0.020
723 plan-1 C3 0.020
723 plan-1 C2 0.020
723 plan-1 C4 0.020
723 plan-1 C5 0.020
723 plan-1 C13 0.020
723 plan-1 C14 0.020
723 plan-1 C15 0.020
723 plan-1 C16 0.020
723 plan-1 O1 0.020
723 plan-1 H13 0.020
723 plan-1 CL 0.020
723 plan-1 H15 0.020
723 plan-1 H16 0.020
723 plan-2 C4 0.020
723 plan-2 C3 0.020
723 plan-2 C8 0.020
723 plan-2 C12 0.020
723 plan-2 C9 0.020
723 plan-2 C10 0.020
723 plan-2 C11 0.020
723 plan-2 H8 0.020
723 plan-2 H9 0.020
723 plan-2 H10 0.020
723 plan-2 H11 0.020
723 plan-2 H12 0.020
723 plan-3 C17 0.020
723 plan-3 C2 0.020
723 plan-3 O2 0.020
723 plan-3 O3 0.020
# ------------------------------------------------------
|
