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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
DW1 DW1 'Ruthenium pyridocarbazole ' non-polymer 44 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DW1
#
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
DW1 O9 O O 0.000 -4.997 2.593 -0.613
DW1 C1 C CR5 0.000 -4.511 1.489 -0.435
DW1 N19 N NR15 0.000 -5.195 0.334 -0.456
DW1 HN19 H H 0.000 -6.216 0.256 -0.636
DW1 C30 C CR5 0.000 -4.379 -0.709 -0.213
DW1 O8 O O 0.000 -4.706 -1.882 -0.174
DW1 C29 C CR56 0.000 -3.031 -0.182 -0.004
DW1 C28 C CR56 0.000 -1.790 -0.749 0.305
DW1 C27 C CR56 0.000 -1.085 -2.030 0.391
DW1 C26 C CR16 0.000 -1.472 -3.316 0.038
DW1 H26 H H 0.000 -2.502 -3.549 -0.202
DW1 C25 C CR6 0.000 -0.481 -4.292 0.005
DW1 O15 O OH1 0.000 -0.809 -5.568 -0.328
DW1 HO15 H H 0.000 -0.016 -6.120 -0.305
DW1 C24 C CR16 0.000 0.836 -3.984 0.307
DW1 H24 H H 0.000 1.586 -4.762 0.234
DW1 C23 C CR16 0.000 1.224 -2.713 0.699
DW1 H23 H H 0.000 2.260 -2.492 0.924
DW1 C22 C CR56 0.000 0.248 -1.731 0.795
DW1 C2 C CR56 0.000 -3.146 1.236 -0.178
DW1 C3 C CR66 0.000 -1.962 2.071 -0.073
DW1 C4 C CR16 0.000 -1.838 3.437 -0.317
DW1 H4 H H 0.000 -2.717 4.015 -0.574
DW1 C5 C CR16 0.000 -0.599 4.072 -0.235
DW1 H5 H H 0.000 -0.554 5.141 -0.403
DW1 C6 C CR16 0.000 0.575 3.400 0.051
DW1 H6 H H 0.000 1.520 3.924 0.129
DW1 C7 C CR66 0.000 -0.736 1.419 0.292
DW1 N20 N NR6 0.000 0.497 2.100 0.224
DW1 C21 C CR56 0.000 -0.779 0.125 0.664
DW1 N18 N NT 0.000 0.304 -0.597 1.208
DW1 RU RU RU 0.000 1.681 0.562 0.410
DW1 C10 C CSP 0.000 3.188 0.916 1.661
DW1 O11 O O 0.000 3.963 2.014 1.176
DW1 C13 C CH1 0.000 2.320 -0.117 -1.347
DW1 H13 H H 0.000 1.467 -0.340 -2.003
DW1 C14 C CR15 0.000 3.172 -1.352 -1.155
DW1 H14 H H 0.000 2.859 -2.290 -0.714
DW1 C16 C CR15 0.000 4.378 -1.065 -1.631
DW1 H16 H H 0.000 5.217 -1.749 -1.637
DW1 C17 C CR15 0.000 4.416 0.306 -2.147
DW1 H17 H H 0.000 5.288 0.775 -2.587
DW1 C12 C CR15 0.000 3.235 0.894 -2.001
DW1 H12 H H 0.000 2.976 1.904 -2.294
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
DW1 O9 n/a C1 START
DW1 C1 O9 C2 .
DW1 N19 C1 C30 .
DW1 HN19 N19 . .
DW1 C30 N19 C29 .
DW1 O8 C30 . .
DW1 C29 C30 C28 .
DW1 C28 C29 C27 .
DW1 C27 C28 C26 .
DW1 C26 C27 C25 .
DW1 H26 C26 . .
DW1 C25 C26 C24 .
DW1 O15 C25 HO15 .
DW1 HO15 O15 . .
DW1 C24 C25 C23 .
DW1 H24 C24 . .
DW1 C23 C24 C22 .
DW1 H23 C23 . .
DW1 C22 C23 . .
DW1 C2 C1 C3 .
DW1 C3 C2 C7 .
DW1 C4 C3 C5 .
DW1 H4 C4 . .
DW1 C5 C4 C6 .
DW1 H5 C5 . .
DW1 C6 C5 H6 .
DW1 H6 C6 . .
DW1 C7 C3 C21 .
DW1 N20 C7 . .
DW1 C21 C7 N18 .
DW1 N18 C21 RU .
DW1 RU N18 C13 .
DW1 C10 RU O11 .
DW1 O11 C10 . .
DW1 C13 RU C14 .
DW1 H13 C13 . .
DW1 C14 C13 C16 .
DW1 H14 C14 . .
DW1 C16 C14 C17 .
DW1 H16 C16 . .
DW1 C17 C16 C12 .
DW1 H17 C17 . .
DW1 C12 C17 H12 .
DW1 H12 C12 . END
DW1 RU N20 . ADD
DW1 C12 C13 . ADD
DW1 N20 C6 . ADD
DW1 N18 C22 . ADD
DW1 C22 C27 . ADD
DW1 C28 C21 . ADD
DW1 C29 C2 . 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
DW1 O11 C10 triple 1.130 0.020
DW1 C10 RU single 1.990 0.020
DW1 C13 RU single 1.989 0.020
DW1 RU N20 single 1.950 0.020
DW1 RU N18 single 1.969 0.020
DW1 C12 C13 single 1.510 0.020
DW1 C12 C17 double 1.380 0.020
DW1 H12 C12 single 1.083 0.020
DW1 C14 C13 single 1.510 0.020
DW1 H13 C13 single 1.099 0.020
DW1 C16 C14 double 1.380 0.020
DW1 H14 C14 single 1.083 0.020
DW1 C17 C16 single 1.380 0.020
DW1 H16 C16 single 1.083 0.020
DW1 H17 C17 single 1.083 0.020
DW1 N20 C6 single 1.337 0.020
DW1 N20 C7 single 1.410 0.020
DW1 C6 C5 double 1.390 0.020
DW1 H6 C6 single 1.083 0.020
DW1 C5 C4 single 1.390 0.020
DW1 H5 C5 single 1.083 0.020
DW1 C4 C3 double 1.390 0.020
DW1 H4 C4 single 1.083 0.020
DW1 N18 C22 double 1.405 0.020
DW1 N18 C21 single 1.405 0.020
DW1 C22 C23 single 1.390 0.020
DW1 C22 C27 single 1.490 0.020
DW1 C26 C27 single 1.390 0.020
DW1 C27 C28 double 1.490 0.020
DW1 C25 C26 double 1.390 0.020
DW1 H26 C26 single 1.083 0.020
DW1 C24 C25 single 1.390 0.020
DW1 O15 C25 single 1.362 0.020
DW1 C23 C24 double 1.390 0.020
DW1 H24 C24 single 1.083 0.020
DW1 H23 C23 single 1.083 0.020
DW1 HO15 O15 single 0.967 0.020
DW1 C28 C21 single 1.490 0.020
DW1 C28 C29 single 1.490 0.020
DW1 C21 C7 double 1.390 0.020
DW1 C7 C3 single 1.490 0.020
DW1 C3 C2 single 1.390 0.020
DW1 C29 C2 double 1.490 0.020
DW1 C29 C30 single 1.490 0.020
DW1 C2 C1 single 1.490 0.020
DW1 O8 C30 double 1.285 0.020
DW1 C30 N19 single 1.340 0.020
DW1 N19 C1 single 1.340 0.020
DW1 HN19 N19 single 1.040 0.020
DW1 C1 O9 double 1.285 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
DW1 O9 C1 N19 108.000 3.000
DW1 O9 C1 C2 108.000 3.000
DW1 N19 C1 C2 108.000 3.000
DW1 C1 N19 HN19 126.000 3.000
DW1 C1 N19 C30 108.000 3.000
DW1 HN19 N19 C30 126.000 3.000
DW1 N19 C30 O8 108.000 3.000
DW1 N19 C30 C29 108.000 3.000
DW1 O8 C30 C29 108.000 3.000
DW1 C30 C29 C28 108.000 3.000
DW1 C30 C29 C2 108.000 3.000
DW1 C28 C29 C2 120.000 3.000
DW1 C29 C28 C27 120.000 3.000
DW1 C29 C28 C21 120.000 3.000
DW1 C27 C28 C21 120.000 3.000
DW1 C28 C27 C26 120.000 3.000
DW1 C28 C27 C22 120.000 3.000
DW1 C26 C27 C22 120.000 3.000
DW1 C27 C26 H26 120.000 3.000
DW1 C27 C26 C25 120.000 3.000
DW1 H26 C26 C25 120.000 3.000
DW1 C26 C25 O15 120.000 3.000
DW1 C26 C25 C24 120.000 3.000
DW1 O15 C25 C24 120.000 3.000
DW1 C25 O15 HO15 109.470 3.000
DW1 C25 C24 H24 120.000 3.000
DW1 C25 C24 C23 120.000 3.000
DW1 H24 C24 C23 120.000 3.000
DW1 C24 C23 H23 120.000 3.000
DW1 C24 C23 C22 120.000 3.000
DW1 H23 C23 C22 120.000 3.000
DW1 C23 C22 N18 120.000 3.000
DW1 C23 C22 C27 120.000 3.000
DW1 N18 C22 C27 120.000 3.000
DW1 C1 C2 C3 120.000 3.000
DW1 C1 C2 C29 108.000 3.000
DW1 C3 C2 C29 120.000 3.000
DW1 C2 C3 C4 120.000 3.000
DW1 C2 C3 C7 120.000 3.000
DW1 C4 C3 C7 120.000 3.000
DW1 C3 C4 H4 120.000 3.000
DW1 C3 C4 C5 120.000 3.000
DW1 H4 C4 C5 120.000 3.000
DW1 C4 C5 H5 120.000 3.000
DW1 C4 C5 C6 120.000 3.000
DW1 H5 C5 C6 120.000 3.000
DW1 C5 C6 H6 120.000 3.000
DW1 C5 C6 N20 120.000 3.000
DW1 H6 C6 N20 120.000 3.000
DW1 C3 C7 N20 120.000 3.000
DW1 C3 C7 C21 120.000 3.000
DW1 N20 C7 C21 120.000 3.000
DW1 C7 N20 RU 120.000 3.000
DW1 C7 N20 C6 120.000 3.000
DW1 RU N20 C6 120.000 3.000
DW1 C7 C21 N18 120.000 3.000
DW1 C7 C21 C28 120.000 3.000
DW1 N18 C21 C28 120.000 3.000
DW1 C21 N18 RU 109.500 3.000
DW1 C21 N18 C22 109.500 3.000
DW1 RU N18 C22 109.500 3.000
DW1 N18 RU C10 112.303 3.000
DW1 N18 RU C13 112.443 3.000
DW1 N18 RU N20 94.491 3.000
DW1 C10 RU C13 111.881 3.000
DW1 C10 RU N20 112.299 3.000
DW1 C13 RU N20 112.338 3.000
DW1 RU C10 O11 180.000 3.000
DW1 RU C13 H13 109.500 3.000
DW1 RU C13 C14 109.500 3.000
DW1 RU C13 C12 109.500 3.000
DW1 H13 C13 C14 109.500 3.000
DW1 H13 C13 C12 109.500 3.000
DW1 C14 C13 C12 109.500 3.000
DW1 C13 C14 H14 108.000 3.000
DW1 C13 C14 C16 108.000 3.000
DW1 H14 C14 C16 126.000 3.000
DW1 C14 C16 H16 126.000 3.000
DW1 C14 C16 C17 108.000 3.000
DW1 H16 C16 C17 126.000 3.000
DW1 C16 C17 H17 126.000 3.000
DW1 C16 C17 C12 108.000 3.000
DW1 H17 C17 C12 126.000 3.000
DW1 C17 C12 H12 126.000 3.000
DW1 C17 C12 C13 108.000 3.000
DW1 H12 C12 C13 108.000 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
DW1 CONST_1 O9 C1 N19 C30 180.000 0.000 0
DW1 CONST_2 C1 N19 C30 C29 0.000 0.000 0
DW1 CONST_3 N19 C30 C29 C28 180.000 0.000 0
DW1 CONST_4 C30 C29 C2 C1 0.000 0.000 0
DW1 CONST_5 C30 C29 C28 C27 0.000 0.000 0
DW1 CONST_6 C29 C28 C21 C7 0.000 0.000 0
DW1 CONST_7 C29 C28 C27 C26 0.000 0.000 0
DW1 CONST_8 C28 C27 C26 C25 180.000 0.000 0
DW1 CONST_9 C27 C26 C25 C24 0.000 0.000 0
DW1 var_1 C26 C25 O15 HO15 179.995 20.000 1
DW1 CONST_10 C26 C25 C24 C23 0.000 0.000 0
DW1 CONST_11 C25 C24 C23 C22 0.000 0.000 0
DW1 CONST_12 C24 C23 C22 N18 180.000 0.000 0
DW1 CONST_13 C23 C22 C27 C28 180.000 0.000 0
DW1 CONST_14 O9 C1 C2 C3 0.000 0.000 0
DW1 CONST_15 C1 C2 C3 C7 176.193 0.000 0
DW1 CONST_16 C2 C3 C4 C5 180.000 0.000 0
DW1 CONST_17 C3 C4 C5 C6 0.000 0.000 0
DW1 CONST_18 C4 C5 C6 N20 0.000 0.000 0
DW1 CONST_19 C2 C3 C7 C21 -7.618 0.000 0
DW1 CONST_20 C3 C7 N20 RU 180.000 0.000 0
DW1 CONST_21 C7 N20 C6 C5 0.000 0.000 0
DW1 CONST_22 C3 C7 C21 N18 -171.533 0.000 0
DW1 CONST_23 C7 C21 N18 RU -24.122 0.000 0
DW1 CONST_24 C21 N18 C22 C23 159.095 0.000 0
DW1 var_2 C21 N18 RU C13 -93.137 20.000 1
DW1 CONST_25 N18 RU N20 C7 -20.020 0.000 0
DW1 var_3 N18 RU C10 O11 -165.062 20.000 1
DW1 var_4 N18 RU C13 C14 -71.791 20.000 1
DW1 CONST_26 RU C13 C14 C16 0.000 0.000 0
DW1 CONST_27 C13 C14 C16 C17 -0.022 0.000 0
DW1 CONST_28 C14 C16 C17 C12 -0.019 0.000 0
DW1 CONST_29 C16 C17 C12 C13 0.050 0.000 0
DW1 CONST_30 C17 C12 C13 RU 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
DW1 chir_01 C13 RU C12 C14 negativ
DW1 chir_02 N18 RU C22 C21 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
DW1 plan-1 C12 0.020
DW1 plan-1 C13 0.020
DW1 plan-1 C17 0.020
DW1 plan-1 H12 0.020
DW1 plan-1 C14 0.020
DW1 plan-1 C16 0.020
DW1 plan-1 H14 0.020
DW1 plan-1 H16 0.020
DW1 plan-1 H17 0.020
DW1 plan-2 N20 0.020
DW1 plan-2 RU 0.020
DW1 plan-2 C6 0.020
DW1 plan-2 C7 0.020
DW1 plan-2 C5 0.020
DW1 plan-2 C4 0.020
DW1 plan-2 H6 0.020
DW1 plan-2 H5 0.020
DW1 plan-2 C3 0.020
DW1 plan-2 H4 0.020
DW1 plan-2 C28 0.020
DW1 plan-2 C27 0.020
DW1 plan-2 C21 0.020
DW1 plan-2 C29 0.020
DW1 plan-2 N18 0.020
DW1 plan-2 C2 0.020
DW1 plan-2 C30 0.020
DW1 plan-2 N19 0.020
DW1 plan-2 C1 0.020
DW1 plan-2 O8 0.020
DW1 plan-2 HN19 0.020
DW1 plan-2 O9 0.020
DW1 plan-2 C22 0.020
DW1 plan-2 C26 0.020
DW1 plan-2 C25 0.020
DW1 plan-2 C24 0.020
DW1 plan-2 C23 0.020
DW1 plan-2 H26 0.020
DW1 plan-2 O15 0.020
DW1 plan-2 H24 0.020
DW1 plan-2 H23 0.020
# ------------------------------------------------------
|
