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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
N7O N7O '"(S)-[(1S)-1-(5-chloro-1-benzothioph' non-polymer 43 28 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_N7O
#
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
N7O CL26 CL CL 0.000 0.000 0.000 0.000
N7O C25 C CR6 0.000 -1.391 0.229 1.013
N7O C24 C CR16 0.000 -1.295 -0.006 2.379
N7O H24 H H 0.000 -0.354 -0.330 2.806
N7O C23 C CR16 0.000 -2.390 0.172 3.189
N7O H23 H H 0.000 -2.310 -0.013 4.253
N7O C22 C CR56 0.000 -3.608 0.592 2.645
N7O S21 S S2 0.000 -5.159 0.902 3.414
N7O C20 C CR15 0.000 -5.904 1.341 1.889
N7O H20 H H 0.000 -6.938 1.644 1.779
N7O C27 C CR16 0.000 -2.567 0.638 0.462
N7O H27 H H 0.000 -2.628 0.818 -0.605
N7O C28 C CR56 0.000 -3.708 0.830 1.271
N7O C19 C CR5 0.000 -5.045 1.257 0.893
N7O C05 C CH1 0.000 -5.421 1.578 -0.531
N7O H05 H H 0.000 -4.564 2.038 -1.042
N7O P02 P P 0.000 -6.827 2.739 -0.542
N7O O03 O O 0.000 -8.004 2.093 0.082
N7O O04 O OH1 0.000 -6.437 4.061 0.291
N7O H15 H H 0.000 -5.685 4.602 0.015
N7O C01 C CH3 0.000 -7.224 3.198 -2.260
N7O H01B H H 0.000 -6.401 3.708 -2.690
N7O H01A H H 0.000 -7.428 2.324 -2.823
N7O H01 H H 0.000 -8.074 3.830 -2.272
N7O C06 C C 0.000 -5.811 0.310 -1.246
N7O O07 O O 0.000 -5.076 -0.164 -2.086
N7O N08 N NH1 0.000 -6.978 -0.297 -0.952
N7O HN08 H H 0.000 -7.628 0.140 -0.314
N7O C09 C C1 0.000 -7.287 -1.523 -1.526
N7O H09 H H 0.000 -6.594 -1.988 -2.207
N7O C10 C C1 0.000 -8.442 -2.125 -1.234
N7O H10 H H 0.000 -9.135 -1.660 -0.553
N7O C11 C CR6 0.000 -8.771 -3.428 -1.845
N7O C12 C CR16 0.000 -9.979 -4.060 -1.541
N7O H12 H H 0.000 -10.677 -3.595 -0.856
N7O C18 C CR16 0.000 -7.874 -4.033 -2.728
N7O H18 H H 0.000 -6.936 -3.547 -2.967
N7O C16 C CR6 0.000 -8.187 -5.253 -3.296
N7O F17 F F 0.000 -7.322 -5.840 -4.151
N7O C14 C CR6 0.000 -9.390 -5.874 -2.991
N7O F15 F F 0.000 -9.691 -7.067 -3.549
N7O C13 C CR16 0.000 -10.281 -5.277 -2.114
N7O H13 H H 0.000 -11.217 -5.767 -1.879
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
N7O CL26 n/a C25 START
N7O C25 CL26 C27 .
N7O C24 C25 C23 .
N7O H24 C24 . .
N7O C23 C24 C22 .
N7O H23 C23 . .
N7O C22 C23 S21 .
N7O S21 C22 C20 .
N7O C20 S21 H20 .
N7O H20 C20 . .
N7O C27 C25 C28 .
N7O H27 C27 . .
N7O C28 C27 C19 .
N7O C19 C28 C05 .
N7O C05 C19 C06 .
N7O H05 C05 . .
N7O P02 C05 C01 .
N7O O03 P02 . .
N7O O04 P02 H15 .
N7O H15 O04 . .
N7O C01 P02 H01 .
N7O H01B C01 . .
N7O H01A C01 . .
N7O H01 C01 . .
N7O C06 C05 N08 .
N7O O07 C06 . .
N7O N08 C06 C09 .
N7O HN08 N08 . .
N7O C09 N08 C10 .
N7O H09 C09 . .
N7O C10 C09 C11 .
N7O H10 C10 . .
N7O C11 C10 C18 .
N7O C12 C11 H12 .
N7O H12 C12 . .
N7O C18 C11 C16 .
N7O H18 C18 . .
N7O C16 C18 C14 .
N7O F17 C16 . .
N7O C14 C16 C13 .
N7O F15 C14 . .
N7O C13 C14 H13 .
N7O H13 C13 . END
N7O C13 C12 . ADD
N7O C20 C19 . ADD
N7O C22 C28 . 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
N7O C10 C09 double 1.330 0.020
N7O C11 C10 single 1.480 0.020
N7O H10 C10 single 1.077 0.020
N7O C13 C12 double 1.390 0.020
N7O C13 C14 single 1.390 0.020
N7O H13 C13 single 1.083 0.020
N7O C20 C19 double 1.387 0.020
N7O C20 S21 single 1.745 0.020
N7O H20 C20 single 1.083 0.020
N7O C22 C28 double 1.490 0.020
N7O S21 C22 single 1.695 0.020
N7O C22 C23 single 1.390 0.020
N7O C23 C24 double 1.390 0.020
N7O C24 C25 single 1.390 0.020
N7O H24 C24 single 1.083 0.020
N7O C19 C28 single 1.490 0.020
N7O C28 C27 single 1.390 0.020
N7O C01 P02 single 1.812 0.020
N7O H01 C01 single 1.059 0.020
N7O H01A C01 single 1.059 0.020
N7O H01B C01 single 1.059 0.020
N7O O03 P02 double 1.480 0.020
N7O O04 P02 single 1.610 0.020
N7O P02 C05 single 1.815 0.020
N7O C06 C05 single 1.500 0.020
N7O C05 C19 single 1.480 0.020
N7O H05 C05 single 1.099 0.020
N7O O07 C06 double 1.220 0.020
N7O N08 C06 single 1.330 0.020
N7O C09 N08 single 1.330 0.020
N7O HN08 N08 single 1.010 0.020
N7O H09 C09 single 1.077 0.020
N7O C12 C11 single 1.390 0.020
N7O C18 C11 double 1.390 0.020
N7O H12 C12 single 1.083 0.020
N7O F15 C14 single 1.345 0.020
N7O C14 C16 double 1.487 0.020
N7O F17 C16 single 1.345 0.020
N7O C16 C18 single 1.390 0.020
N7O H18 C18 single 1.083 0.020
N7O H23 C23 single 1.083 0.020
N7O C25 CL26 single 1.795 0.020
N7O C27 C25 double 1.390 0.020
N7O H27 C27 single 1.083 0.020
N7O H15 O04 single 0.967 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
N7O CL26 C25 C24 120.000 3.000
N7O CL26 C25 C27 120.000 3.000
N7O C24 C25 C27 120.000 3.000
N7O C25 C24 H24 120.000 3.000
N7O C25 C24 C23 120.000 3.000
N7O H24 C24 C23 120.000 3.000
N7O C24 C23 H23 120.000 3.000
N7O C24 C23 C22 120.000 3.000
N7O H23 C23 C22 120.000 3.000
N7O C23 C22 S21 120.000 3.000
N7O C23 C22 C28 120.000 3.000
N7O S21 C22 C28 120.000 3.000
N7O C22 S21 C20 92.188 3.000
N7O S21 C20 H20 108.000 3.000
N7O S21 C20 C19 108.000 3.000
N7O H20 C20 C19 126.000 3.000
N7O C25 C27 H27 120.000 3.000
N7O C25 C27 C28 120.000 3.000
N7O H27 C27 C28 120.000 3.000
N7O C27 C28 C19 126.000 3.000
N7O C27 C28 C22 120.000 3.000
N7O C19 C28 C22 108.000 3.000
N7O C28 C19 C05 108.000 3.000
N7O C28 C19 C20 108.000 3.000
N7O C05 C19 C20 108.000 3.000
N7O C19 C05 H05 109.470 3.000
N7O C19 C05 P02 109.500 3.000
N7O C19 C05 C06 109.500 3.000
N7O H05 C05 P02 109.500 3.000
N7O H05 C05 C06 108.810 3.000
N7O P02 C05 C06 109.500 3.000
N7O C05 P02 O03 109.500 3.000
N7O C05 P02 O04 109.500 3.000
N7O C05 P02 C01 109.500 3.000
N7O O03 P02 O04 109.500 3.000
N7O O03 P02 C01 109.500 3.000
N7O O04 P02 C01 109.500 3.000
N7O P02 O04 H15 120.000 3.000
N7O P02 C01 H01B 109.500 3.000
N7O P02 C01 H01A 109.500 3.000
N7O P02 C01 H01 109.500 3.000
N7O H01B C01 H01A 109.470 3.000
N7O H01B C01 H01 109.470 3.000
N7O H01A C01 H01 109.470 3.000
N7O C05 C06 O07 120.500 3.000
N7O C05 C06 N08 116.500 3.000
N7O O07 C06 N08 123.000 3.000
N7O C06 N08 HN08 120.000 3.000
N7O C06 N08 C09 120.000 3.000
N7O HN08 N08 C09 120.000 3.000
N7O N08 C09 H09 120.000 3.000
N7O N08 C09 C10 120.000 3.000
N7O H09 C09 C10 120.000 3.000
N7O C09 C10 H10 120.000 3.000
N7O C09 C10 C11 120.000 3.000
N7O H10 C10 C11 120.000 3.000
N7O C10 C11 C12 120.000 3.000
N7O C10 C11 C18 120.000 3.000
N7O C12 C11 C18 120.000 3.000
N7O C11 C12 H12 120.000 3.000
N7O C11 C12 C13 120.000 3.000
N7O H12 C12 C13 120.000 3.000
N7O C11 C18 H18 120.000 3.000
N7O C11 C18 C16 120.000 3.000
N7O H18 C18 C16 120.000 3.000
N7O C18 C16 F17 120.000 3.000
N7O C18 C16 C14 120.000 3.000
N7O F17 C16 C14 120.000 3.000
N7O C16 C14 F15 120.000 3.000
N7O C16 C14 C13 120.000 3.000
N7O F15 C14 C13 120.000 3.000
N7O C14 C13 H13 120.000 3.000
N7O C14 C13 C12 120.000 3.000
N7O H13 C13 C12 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
N7O CONST_1 CL26 C25 C24 C23 180.000 0.000 0
N7O CONST_2 C25 C24 C23 C22 0.000 0.000 0
N7O CONST_3 C24 C23 C22 S21 180.000 0.000 0
N7O CONST_4 C23 C22 C28 C27 0.000 0.000 0
N7O CONST_5 C23 C22 S21 C20 180.000 0.000 0
N7O CONST_6 C22 S21 C20 C19 0.000 0.000 0
N7O CONST_7 S21 C20 C19 C28 0.000 0.000 0
N7O CONST_8 CL26 C25 C27 C28 180.000 0.000 0
N7O CONST_9 C25 C27 C28 C19 180.000 0.000 0
N7O CONST_10 C27 C28 C19 C05 0.000 0.000 0
N7O var_1 C28 C19 C05 C06 85.309 20.000 1
N7O var_2 C19 C05 P02 C01 176.951 20.000 1
N7O var_3 C05 P02 O04 H15 60.027 20.000 1
N7O var_4 C05 P02 C01 H01 176.874 20.000 1
N7O var_5 C19 C05 C06 N08 72.003 20.000 3
N7O CONST_11 C05 C06 N08 C09 180.000 0.000 0
N7O var_6 C06 N08 C09 C10 179.961 20.000 1
N7O CONST_12 N08 C09 C10 C11 179.967 0.000 0
N7O var_7 C09 C10 C11 C18 0.021 20.000 1
N7O CONST_13 C10 C11 C12 C13 180.000 0.000 0
N7O CONST_14 C10 C11 C18 C16 180.000 0.000 0
N7O CONST_15 C11 C18 C16 C14 0.000 0.000 0
N7O CONST_16 C18 C16 C14 C13 0.000 0.000 0
N7O CONST_17 C16 C14 C13 C12 0.000 0.000 0
N7O CONST_18 C14 C13 C12 C11 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
N7O chir_01 C05 P02 C06 C19 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
N7O plan-1 C10 0.020
N7O plan-1 C09 0.020
N7O plan-1 C11 0.020
N7O plan-1 H10 0.020
N7O plan-1 N08 0.020
N7O plan-1 H09 0.020
N7O plan-1 HN08 0.020
N7O plan-2 C13 0.020
N7O plan-2 C12 0.020
N7O plan-2 C14 0.020
N7O plan-2 H13 0.020
N7O plan-2 C11 0.020
N7O plan-2 C16 0.020
N7O plan-2 C18 0.020
N7O plan-2 C10 0.020
N7O plan-2 H12 0.020
N7O plan-2 F15 0.020
N7O plan-2 F17 0.020
N7O plan-2 H18 0.020
N7O plan-2 H10 0.020
N7O plan-3 C20 0.020
N7O plan-3 C19 0.020
N7O plan-3 S21 0.020
N7O plan-3 H20 0.020
N7O plan-3 C28 0.020
N7O plan-3 C05 0.020
N7O plan-3 C22 0.020
N7O plan-3 C24 0.020
N7O plan-3 C23 0.020
N7O plan-3 C25 0.020
N7O plan-3 C27 0.020
N7O plan-3 H24 0.020
N7O plan-3 H23 0.020
N7O plan-3 CL26 0.020
N7O plan-3 H27 0.020
N7O plan-4 C06 0.020
N7O plan-4 C05 0.020
N7O plan-4 O07 0.020
N7O plan-4 N08 0.020
N7O plan-4 HN08 0.020
N7O plan-5 N08 0.020
N7O plan-5 C06 0.020
N7O plan-5 C09 0.020
N7O plan-5 HN08 0.020
N7O plan-5 H09 0.020
# ------------------------------------------------------
|
