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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
LWG LWG '6,9-dichloro[1]benzothieno[3,2-d]pyr' non-polymer 20 16 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LWG
#
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
LWG CL2 CL CL 0.000 0.000 0.000 0.000
LWG C9 C CR6 0.000 -1.669 0.476 0.000
LWG C8 C CR16 0.000 -2.000 1.808 0.001
LWG H8 H H 0.000 -1.218 2.557 0.002
LWG C7 C CR16 0.000 -3.331 2.199 0.001
LWG H7 H H 0.000 -3.584 3.252 0.002
LWG C6 C CR6 0.000 -4.330 1.255 0.000
LWG CL1 CL CL 0.000 -5.992 1.756 0.000
LWG C10 C CR56 0.000 -2.681 -0.510 0.000
LWG C5 C CR56 0.000 -4.014 -0.112 0.000
LWG S1 S S2 0.000 -5.073 -1.512 -0.001
LWG C3 C CR56 0.000 -2.525 -1.970 -0.001
LWG C4 C CR56 0.000 -3.728 -2.639 -0.001
LWG C1 C CR6 0.000 -3.719 -4.062 -0.001
LWG O1 O O 0.000 -4.765 -4.691 0.004
LWG N2 N NRD6 0.000 -1.371 -2.692 -0.001
LWG C2 C CR16 0.000 -1.377 -3.989 -0.001
LWG H2 H H 0.000 -0.433 -4.520 -0.001
LWG N1 N NR16 0.000 -2.532 -4.701 -0.001
LWG HN1 H H 0.000 -2.502 -5.741 -0.001
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
LWG CL2 n/a C9 START
LWG C9 CL2 C10 .
LWG C8 C9 C7 .
LWG H8 C8 . .
LWG C7 C8 C6 .
LWG H7 C7 . .
LWG C6 C7 CL1 .
LWG CL1 C6 . .
LWG C10 C9 C3 .
LWG C5 C10 S1 .
LWG S1 C5 . .
LWG C3 C10 N2 .
LWG C4 C3 C1 .
LWG C1 C4 O1 .
LWG O1 C1 . .
LWG N2 C3 C2 .
LWG C2 N2 N1 .
LWG H2 C2 . .
LWG N1 C2 HN1 .
LWG HN1 N1 . END
LWG C1 N1 . ADD
LWG S1 C4 . ADD
LWG 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
LWG O1 C1 double 1.250 0.020
LWG C1 C4 single 1.490 0.020
LWG C1 N1 single 1.337 0.020
LWG N1 C2 single 1.337 0.020
LWG HN1 N1 single 1.040 0.020
LWG S1 C4 single 1.695 0.020
LWG S1 C5 single 1.695 0.020
LWG CL1 C6 single 1.795 0.020
LWG C2 N2 double 1.337 0.020
LWG H2 C2 single 1.083 0.020
LWG N2 C3 single 1.355 0.020
LWG C9 CL2 single 1.795 0.020
LWG C4 C3 double 1.490 0.020
LWG C3 C10 single 1.490 0.020
LWG C5 C6 single 1.490 0.020
LWG C5 C10 double 1.490 0.020
LWG C6 C7 double 1.390 0.020
LWG C7 C8 single 1.390 0.020
LWG H7 C7 single 1.083 0.020
LWG C8 C9 double 1.390 0.020
LWG H8 C8 single 1.083 0.020
LWG C10 C9 single 1.490 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
LWG CL2 C9 C8 120.000 3.000
LWG CL2 C9 C10 120.000 3.000
LWG C8 C9 C10 120.000 3.000
LWG C9 C8 H8 120.000 3.000
LWG C9 C8 C7 120.000 3.000
LWG H8 C8 C7 120.000 3.000
LWG C8 C7 H7 120.000 3.000
LWG C8 C7 C6 120.000 3.000
LWG H7 C7 C6 120.000 3.000
LWG C7 C6 CL1 120.000 3.000
LWG C7 C6 C5 120.000 3.000
LWG CL1 C6 C5 120.000 3.000
LWG C9 C10 C5 120.000 3.000
LWG C9 C10 C3 120.000 3.000
LWG C5 C10 C3 120.000 3.000
LWG C10 C5 S1 120.000 3.000
LWG C10 C5 C6 120.000 3.000
LWG S1 C5 C6 120.000 3.000
LWG C5 S1 C4 92.843 3.000
LWG C10 C3 C4 120.000 3.000
LWG C10 C3 N2 120.000 3.000
LWG C4 C3 N2 120.000 3.000
LWG C3 C4 C1 120.000 3.000
LWG C3 C4 S1 120.000 3.000
LWG C1 C4 S1 120.000 3.000
LWG C4 C1 O1 120.000 3.000
LWG C4 C1 N1 120.000 3.000
LWG O1 C1 N1 120.000 3.000
LWG C3 N2 C2 120.000 3.000
LWG N2 C2 H2 120.000 3.000
LWG N2 C2 N1 120.000 3.000
LWG H2 C2 N1 120.000 3.000
LWG C2 N1 HN1 120.000 3.000
LWG C2 N1 C1 120.000 3.000
LWG HN1 N1 C1 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
LWG CONST_1 CL2 C9 C8 C7 180.000 0.000 0
LWG CONST_2 C9 C8 C7 C6 0.000 0.000 0
LWG CONST_3 C8 C7 C6 CL1 180.000 0.000 0
LWG CONST_4 CL2 C9 C10 C3 0.000 0.000 0
LWG CONST_5 C9 C10 C5 S1 180.000 0.000 0
LWG CONST_6 C10 C5 C6 C7 0.000 0.000 0
LWG CONST_7 C10 C5 S1 C4 0.000 0.000 0
LWG CONST_8 C5 S1 C4 C3 0.000 0.000 0
LWG CONST_9 C9 C10 C3 N2 0.000 0.000 0
LWG CONST_10 C10 C3 C4 C1 180.000 0.000 0
LWG CONST_11 C3 C4 C1 O1 180.000 0.000 0
LWG CONST_12 C4 C1 N1 C2 0.000 0.000 0
LWG CONST_13 C10 C3 N2 C2 180.000 0.000 0
LWG CONST_14 C3 N2 C2 N1 0.000 0.000 0
LWG CONST_15 N2 C2 N1 C1 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
LWG plan-1 C1 0.020
LWG plan-1 N1 0.020
LWG plan-1 O1 0.020
LWG plan-1 C4 0.020
LWG plan-1 C2 0.020
LWG plan-1 N2 0.020
LWG plan-1 HN1 0.020
LWG plan-1 H2 0.020
LWG plan-1 C3 0.020
LWG plan-1 C10 0.020
LWG plan-1 S1 0.020
LWG plan-1 C5 0.020
LWG plan-1 C9 0.020
LWG plan-1 C6 0.020
LWG plan-1 C7 0.020
LWG plan-1 C8 0.020
LWG plan-1 CL1 0.020
LWG plan-1 H7 0.020
LWG plan-1 H8 0.020
LWG plan-1 CL2 0.020
# ------------------------------------------------------
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