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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
DWC DWC 'PYRIDOCARBAZOLE CYCLOPENTADIENYL OS(' non-polymer 40 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DWC
#
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
DWC O8 O O 0.000 18.639 -37.550 2.679
DWC C31 C CR5 0.000 19.232 -38.135 1.781
DWC N20 N NR15 0.000 20.115 -39.153 2.031
DWC HN20 H H 0.000 20.367 -39.529 2.967
DWC C1 C CR5 0.000 20.612 -39.592 0.816
DWC O9 O O 0.000 21.431 -40.526 0.720
DWC C30 C CR56 0.000 19.172 -37.914 0.402
DWC C2 C CR56 0.000 20.061 -38.848 -0.214
DWC C29 C CR56 0.000 18.446 -37.006 -0.417
DWC C22 C CR56 0.000 18.649 -37.145 -1.784
DWC C7 C CR66 0.000 19.504 -38.047 -2.409
DWC C3 C CR66 0.000 20.231 -38.935 -1.628
DWC C28 C CR56 0.000 17.527 -35.968 -0.291
DWC C27 C CR16 0.000 16.897 -35.365 0.812
DWC H27 H H 0.000 17.103 -35.710 1.818
DWC C26 C CR6 0.000 15.988 -34.299 0.589
DWC O15 O OH1 0.000 15.362 -33.685 1.644
DWC HO15 H H 0.000 15.998 -33.540 2.359
DWC C25 C CR16 0.000 15.704 -33.894 -0.738
DWC H25 H H 0.000 15.022 -33.070 -0.905
DWC C24 C CR16 0.000 16.282 -34.531 -1.835
DWC H24 H H 0.000 16.013 -34.244 -2.844
DWC C23 C CR56 0.000 17.214 -35.545 -1.610
DWC N19 N NR5 0.000 17.939 -36.271 -2.545
DWC OS OS OS 0.000 18.233 -36.554 -4.619
DWC C10 C CSP 0.000 19.500 -35.179 -4.711
DWC O11 O O 1.000 20.260 -34.371 -4.788
DWC C12 C CH1 0.000 16.641 -35.570 -5.768
DWC H12 H H 0.000 16.378 -34.504 -5.726
DWC C13 C C 0.000 17.573 -36.175 -6.677
DWC C14 C C 0.000 17.577 -37.591 -6.456
DWC C16 C C 0.000 16.639 -37.866 -5.401
DWC C17 C C 0.000 16.057 -36.612 -4.980
DWC N21 N NR6 1.000 19.551 -37.958 -3.803
DWC C6 C CR16 0.000 20.335 -38.834 -4.470
DWC H6 H H 0.000 20.360 -38.823 -5.553
DWC C5 C CR16 0.000 21.120 -39.762 -3.756
DWC H5 H H 0.000 21.773 -40.438 -4.294
DWC C4 C CR16 0.000 21.064 -39.820 -2.345
DWC H4 H H 0.000 21.663 -40.547 -1.811
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
DWC O8 n/a C31 START
DWC C31 O8 C30 .
DWC N20 C31 C1 .
DWC HN20 N20 . .
DWC C1 N20 O9 .
DWC O9 C1 . .
DWC C30 C31 C29 .
DWC C2 C30 . .
DWC C29 C30 C28 .
DWC C22 C29 C7 .
DWC C7 C22 C3 .
DWC C3 C7 . .
DWC C28 C29 C27 .
DWC C27 C28 C26 .
DWC H27 C27 . .
DWC C26 C27 C25 .
DWC O15 C26 HO15 .
DWC HO15 O15 . .
DWC C25 C26 C24 .
DWC H25 C25 . .
DWC C24 C25 C23 .
DWC H24 C24 . .
DWC C23 C24 N19 .
DWC N19 C23 OS .
DWC OS N19 N21 .
DWC C10 OS O11 .
DWC O11 C10 . .
DWC C12 OS C17 .
DWC H12 C12 . .
DWC C13 C12 C14 .
DWC C14 C13 C16 .
DWC C16 C14 . .
DWC C17 C12 . .
DWC N21 OS C6 .
DWC C6 N21 C5 .
DWC H6 C6 . .
DWC C5 C6 C4 .
DWC H5 C5 . .
DWC C4 C5 H4 .
DWC H4 C4 . END
DWC C1 C2 . ADD
DWC C2 C3 . ADD
DWC C3 C4 . ADD
DWC C7 N21 . ADD
DWC C22 N19 . ADD
DWC OS C17 . ADD
DWC OS C16 . ADD
DWC OS C14 . ADD
DWC OS C13 . ADD
DWC C17 C16 . ADD
DWC C28 C23 . 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
DWC C14 C13 double 1.330 0.020
DWC C13 C12 single 1.500 0.020
DWC OS C13 single 2.194 0.020
DWC C16 C14 single 1.460 0.020
DWC OS C14 single 2.209 0.020
DWC C17 C12 single 1.500 0.020
DWC C12 OS single 2.196 0.020
DWC C17 C16 double 1.330 0.020
DWC OS C16 single 2.208 0.020
DWC OS C17 single 2.207 0.020
DWC O11 C10 triple 1.130 0.020
DWC C10 OS single 1.872 0.020
DWC N21 OS single 2.091 0.020
DWC OS N19 single 2.114 0.020
DWC C6 N21 double 1.337 0.020
DWC C5 C6 single 1.390 0.020
DWC C7 N21 single 1.410 0.020
DWC C4 C5 double 1.390 0.020
DWC C22 N19 single 1.337 0.020
DWC N19 C23 single 1.337 0.020
DWC C7 C22 double 1.390 0.020
DWC C3 C7 single 1.490 0.020
DWC C3 C4 single 1.390 0.020
DWC C23 C24 double 1.390 0.020
DWC C24 C25 single 1.390 0.020
DWC C22 C29 single 1.490 0.020
DWC C2 C3 double 1.390 0.020
DWC C28 C23 single 1.490 0.020
DWC C25 C26 double 1.390 0.020
DWC C28 C29 single 1.490 0.020
DWC C29 C30 double 1.490 0.020
DWC C27 C28 double 1.390 0.020
DWC C2 C30 single 1.490 0.020
DWC C1 C2 single 1.490 0.020
DWC C30 C31 single 1.490 0.020
DWC C26 C27 single 1.390 0.020
DWC O15 C26 single 1.362 0.020
DWC O9 C1 double 1.285 0.020
DWC C1 N20 single 1.340 0.020
DWC N20 C31 single 1.340 0.020
DWC C31 O8 double 1.285 0.020
DWC H4 C4 single 1.083 0.020
DWC H5 C5 single 1.083 0.020
DWC H6 C6 single 1.083 0.020
DWC H12 C12 single 1.099 0.020
DWC HN20 N20 single 1.040 0.020
DWC H24 C24 single 1.083 0.020
DWC H25 C25 single 1.083 0.020
DWC HO15 O15 single 0.967 0.020
DWC H27 C27 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
DWC O8 C31 N20 108.000 3.000
DWC O8 C31 C30 108.000 3.000
DWC N20 C31 C30 108.000 3.000
DWC C31 N20 HN20 126.000 3.000
DWC C31 N20 C1 108.000 3.000
DWC HN20 N20 C1 126.000 3.000
DWC N20 C1 O9 108.000 3.000
DWC N20 C1 C2 108.000 3.000
DWC O9 C1 C2 108.000 3.000
DWC C31 C30 C2 108.000 3.000
DWC C31 C30 C29 108.000 3.000
DWC C2 C30 C29 120.000 3.000
DWC C30 C2 C1 108.000 3.000
DWC C30 C2 C3 120.000 3.000
DWC C1 C2 C3 120.000 3.000
DWC C30 C29 C22 120.000 3.000
DWC C30 C29 C28 120.000 3.000
DWC C22 C29 C28 120.000 3.000
DWC C29 C22 C7 120.000 3.000
DWC C29 C22 N19 108.000 3.000
DWC C7 C22 N19 120.000 3.000
DWC C22 C7 C3 120.000 3.000
DWC C22 C7 N21 120.000 3.000
DWC C3 C7 N21 120.000 3.000
DWC C7 C3 C2 120.000 3.000
DWC C7 C3 C4 120.000 3.000
DWC C2 C3 C4 120.000 3.000
DWC C29 C28 C27 120.000 3.000
DWC C29 C28 C23 120.000 3.000
DWC C27 C28 C23 120.000 3.000
DWC C28 C27 H27 120.000 3.000
DWC C28 C27 C26 120.000 3.000
DWC H27 C27 C26 120.000 3.000
DWC C27 C26 O15 120.000 3.000
DWC C27 C26 C25 120.000 3.000
DWC O15 C26 C25 120.000 3.000
DWC C26 O15 HO15 109.470 3.000
DWC C26 C25 H25 120.000 3.000
DWC C26 C25 C24 120.000 3.000
DWC H25 C25 C24 120.000 3.000
DWC C25 C24 H24 120.000 3.000
DWC C25 C24 C23 120.000 3.000
DWC H24 C24 C23 120.000 3.000
DWC C24 C23 N19 132.000 3.000
DWC C24 C23 C28 120.000 3.000
DWC N19 C23 C28 108.000 3.000
DWC C23 N19 OS 108.000 3.000
DWC C23 N19 C22 108.000 3.000
DWC OS N19 C22 108.000 3.000
DWC N19 OS C10 120.000 3.000
DWC N19 OS C12 120.000 3.000
DWC N19 OS N21 120.000 3.000
DWC N19 OS C17 120.000 3.000
DWC N19 OS C16 120.000 3.000
DWC N19 OS C14 120.000 3.000
DWC N19 OS C13 120.000 3.000
DWC C10 OS C12 120.000 3.000
DWC C10 OS N21 120.000 3.000
DWC C12 OS N21 120.000 3.000
DWC C17 OS C16 35.072 3.000
DWC C17 OS C14 120.000 3.000
DWC C16 OS C14 38.605 3.000
DWC C17 OS C13 120.000 3.000
DWC C16 OS C13 120.000 3.000
DWC C14 OS C13 35.159 3.000
DWC C10 OS C17 120.000 3.000
DWC C12 OS C17 39.839 3.000
DWC N21 OS C17 120.000 3.000
DWC C10 OS C16 120.000 3.000
DWC C12 OS C16 120.000 3.000
DWC N21 OS C16 120.000 3.000
DWC C10 OS C14 120.000 3.000
DWC C12 OS C14 120.000 3.000
DWC N21 OS C14 120.000 3.000
DWC C10 OS C13 120.000 3.000
DWC C12 OS C13 39.956 3.000
DWC N21 OS C13 120.000 3.000
DWC OS C10 O11 180.000 3.000
DWC OS C12 H12 109.500 3.000
DWC OS C12 C13 69.954 3.000
DWC OS C12 C17 70.454 3.000
DWC H12 C12 C13 108.810 3.000
DWC H12 C12 C17 108.810 3.000
DWC C13 C12 C17 111.000 3.000
DWC C12 C13 C14 120.000 3.000
DWC C12 C13 OS 70.090 3.000
DWC C14 C13 OS 73.033 3.000
DWC C13 C14 C16 120.000 3.000
DWC C13 C14 OS 71.808 3.000
DWC C16 C14 OS 70.642 3.000
DWC C14 C16 OS 70.752 3.000
DWC C14 C16 C17 120.000 3.000
DWC OS C16 C17 72.417 3.000
DWC C12 C17 OS 69.707 3.000
DWC C12 C17 C16 120.000 3.000
DWC OS C17 C16 72.511 3.000
DWC OS N21 C6 120.000 3.000
DWC OS N21 C7 120.000 3.000
DWC C6 N21 C7 120.000 3.000
DWC N21 C6 H6 120.000 3.000
DWC N21 C6 C5 120.000 3.000
DWC H6 C6 C5 120.000 3.000
DWC C6 C5 H5 120.000 3.000
DWC C6 C5 C4 120.000 3.000
DWC H5 C5 C4 120.000 3.000
DWC C5 C4 H4 120.000 3.000
DWC C5 C4 C3 120.000 3.000
DWC H4 C4 C3 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
DWC CONST_1 O8 C31 N20 C1 180.000 0.000 0
DWC CONST_2 C31 N20 C1 O9 180.000 0.000 0
DWC CONST_3 N20 C1 C2 C30 0.000 0.000 0
DWC CONST_4 O8 C31 C30 C29 0.000 0.000 0
DWC CONST_5 C31 C30 C2 C1 0.000 0.000 0
DWC CONST_6 C30 C2 C3 C7 1.041 0.000 0
DWC CONST_7 C31 C30 C29 C28 0.000 0.000 0
DWC CONST_8 C30 C29 C22 C7 0.000 0.000 0
DWC CONST_9 C29 C22 N19 C23 0.000 0.000 0
DWC CONST_10 C29 C22 C7 C3 1.271 0.000 0
DWC CONST_11 C22 C7 N21 OS 0.000 0.000 0
DWC CONST_12 C22 C7 C3 C2 -0.797 0.000 0
DWC CONST_13 C7 C3 C4 C5 0.000 0.000 0
DWC CONST_14 C30 C29 C28 C27 0.000 0.000 0
DWC CONST_15 C29 C28 C23 C24 180.000 0.000 0
DWC CONST_16 C29 C28 C27 C26 180.000 0.000 0
DWC CONST_17 C28 C27 C26 C25 0.000 0.000 0
DWC var_1 C27 C26 O15 HO15 42.870 20.000 1
DWC CONST_18 C27 C26 C25 C24 0.000 0.000 0
DWC CONST_19 C26 C25 C24 C23 0.000 0.000 0
DWC CONST_20 C25 C24 C23 N19 180.000 0.000 0
DWC CONST_21 C24 C23 N19 OS 0.000 0.000 0
DWC CONST_22 C23 N19 OS N21 -178.676 0.000 0
DWC var_2 N19 OS C17 C12 122.627 20.000 1
DWC var_3 N19 OS C16 C14 -175.319 20.000 1
DWC var_4 N19 OS C14 C13 125.487 20.000 1
DWC var_5 N19 OS C13 C12 -2.631 20.000 1
DWC var_6 N19 OS C10 O11 164.220 20.000 1
DWC var_7 N19 OS C12 C17 -64.113 20.000 1
DWC var_8 OS C12 C13 C14 61.990 20.000 3
DWC var_9 C12 C13 C14 C16 0.014 20.000 1
DWC CONST_23 C13 C14 C16 OS -61.313 0.000 0
DWC var_10 C12 C17 C16 C14 -0.331 20.000 1
DWC CONST_24 N19 OS N21 C6 177.935 0.000 0
DWC CONST_25 OS N21 C6 C5 180.000 0.000 0
DWC CONST_26 N21 C6 C5 C4 0.000 0.000 0
DWC CONST_27 C6 C5 C4 C3 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
DWC chir_01 C12 OS C17 C13 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
DWC plan-1 C1 0.020
DWC plan-1 O9 0.020
DWC plan-1 C2 0.020
DWC plan-1 N20 0.020
DWC plan-1 C31 0.020
DWC plan-1 C3 0.020
DWC plan-1 C30 0.020
DWC plan-1 C4 0.020
DWC plan-1 C7 0.020
DWC plan-1 C5 0.020
DWC plan-1 C6 0.020
DWC plan-1 N21 0.020
DWC plan-1 H4 0.020
DWC plan-1 H5 0.020
DWC plan-1 H6 0.020
DWC plan-1 C22 0.020
DWC plan-1 OS 0.020
DWC plan-1 N19 0.020
DWC plan-1 C29 0.020
DWC plan-1 C23 0.020
DWC plan-1 HN20 0.020
DWC plan-1 O8 0.020
DWC plan-1 C28 0.020
DWC plan-1 C27 0.020
DWC plan-1 C24 0.020
DWC plan-1 C25 0.020
DWC plan-1 C26 0.020
DWC plan-1 H24 0.020
DWC plan-1 H25 0.020
DWC plan-1 O15 0.020
DWC plan-1 H27 0.020
DWC plan-2 C17 0.020
DWC plan-2 OS 0.020
DWC plan-2 C16 0.020
DWC plan-2 C12 0.020
DWC plan-3 C14 0.020
DWC plan-3 OS 0.020
DWC plan-3 C16 0.020
DWC plan-3 C13 0.020
# ------------------------------------------------------
|
