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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
MR2 MR2 '3-DIPHENOL-6-NITRO-3H-BENZO[DE]ISOCH' non-polymer 46 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MR2
#
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
MR2 O6 O O 0.000 0.000 0.000 0.000
MR2 N1 N N 1.000 -0.744 -0.934 0.237
MR2 O5 O O -1.000 -0.282 -2.025 0.519
MR2 C7 C CR6 0.000 -2.211 -0.744 0.182
MR2 C8 C CR16 0.000 -3.020 -1.374 1.079
MR2 H8 H H 0.000 -2.578 -2.021 1.827
MR2 C9 C CR16 0.000 -4.404 -1.207 1.055
MR2 H9 H H 0.000 -5.018 -1.721 1.785
MR2 C10 C CR6 0.000 -4.993 -0.405 0.126
MR2 C11 C CR66 0.000 -4.187 0.237 -0.823
MR2 C6 C CR66 0.000 -2.782 0.089 -0.796
MR2 C5 C CR16 0.000 -2.008 0.772 -1.748
MR2 H5 H H 0.000 -0.929 0.677 -1.727
MR2 C4 C CR16 0.000 -2.598 1.553 -2.697
MR2 H4 H H 0.000 -1.972 2.068 -3.416
MR2 C3 C CR16 0.000 -3.979 1.710 -2.772
MR2 H3 H H 0.000 -4.413 2.335 -3.543
MR2 C2 C CR6 0.000 -4.794 1.068 -1.863
MR2 C12 C CT 0.000 -6.484 -0.190 0.117
MR2 O1 O O2 -0.500 -6.876 0.263 -1.273
MR2 C1 C C 0.000 -6.266 1.173 -1.877
MR2 O2 O O -0.500 -6.864 2.108 -2.454
MR2 C19 C CR6 0.000 -7.171 -1.463 0.538
MR2 C24 C CR16 0.000 -7.669 -2.327 -0.418
MR2 H24 H H 0.000 -7.569 -2.088 -1.470
MR2 C23 C CR16 0.000 -8.296 -3.497 -0.034
MR2 H23 H H 0.000 -8.679 -4.178 -0.783
MR2 C22 C CR6 0.000 -8.433 -3.799 1.313
MR2 O4 O OH1 0.000 -9.053 -4.947 1.694
MR2 HO4 H H 0.000 -10.000 -4.780 1.799
MR2 C21 C CR16 0.000 -7.937 -2.927 2.271
MR2 H21 H H 0.000 -8.043 -3.161 3.323
MR2 C20 C CR16 0.000 -7.308 -1.761 1.882
MR2 H20 H H 0.000 -6.920 -1.080 2.629
MR2 C13 C CR6 0.000 -6.835 0.912 1.084
MR2 C18 C CR16 0.000 -6.044 1.131 2.197
MR2 H18 H H 0.000 -5.176 0.509 2.375
MR2 C17 C CR16 0.000 -6.361 2.143 3.081
MR2 H17 H H 0.000 -5.736 2.321 3.948
MR2 C16 C CR6 0.000 -7.480 2.932 2.860
MR2 O3 O OH1 0.000 -7.798 3.925 3.732
MR2 HO3 H H 0.000 -8.384 3.576 4.417
MR2 C15 C CR16 0.000 -8.272 2.710 1.742
MR2 H15 H H 0.000 -9.145 3.327 1.564
MR2 C14 C CR16 0.000 -7.948 1.701 0.857
MR2 H14 H H 0.000 -8.565 1.527 -0.016
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
MR2 O6 n/a N1 START
MR2 N1 O6 C7 .
MR2 O5 N1 . .
MR2 C7 N1 C8 .
MR2 C8 C7 C9 .
MR2 H8 C8 . .
MR2 C9 C8 C10 .
MR2 H9 C9 . .
MR2 C10 C9 C12 .
MR2 C11 C10 C2 .
MR2 C6 C11 C5 .
MR2 C5 C6 C4 .
MR2 H5 C5 . .
MR2 C4 C5 C3 .
MR2 H4 C4 . .
MR2 C3 C4 H3 .
MR2 H3 C3 . .
MR2 C2 C11 . .
MR2 C12 C10 C13 .
MR2 O1 C12 C1 .
MR2 C1 O1 O2 .
MR2 O2 C1 . .
MR2 C19 C12 C24 .
MR2 C24 C19 C23 .
MR2 H24 C24 . .
MR2 C23 C24 C22 .
MR2 H23 C23 . .
MR2 C22 C23 C21 .
MR2 O4 C22 HO4 .
MR2 HO4 O4 . .
MR2 C21 C22 C20 .
MR2 H21 C21 . .
MR2 C20 C21 H20 .
MR2 H20 C20 . .
MR2 C13 C12 C18 .
MR2 C18 C13 C17 .
MR2 H18 C18 . .
MR2 C17 C18 C16 .
MR2 H17 C17 . .
MR2 C16 C17 C15 .
MR2 O3 C16 HO3 .
MR2 HO3 O3 . .
MR2 C15 C16 C14 .
MR2 H15 C15 . .
MR2 C14 C15 H14 .
MR2 H14 C14 . END
MR2 C1 C2 . ADD
MR2 C2 C3 . ADD
MR2 C6 C7 . ADD
MR2 C13 C14 . ADD
MR2 C19 C20 . 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
MR2 C1 C2 single 1.500 0.020
MR2 C1 O1 deloc 1.454 0.020
MR2 O2 C1 deloc 1.220 0.020
MR2 C2 C3 double 1.390 0.020
MR2 C2 C11 single 1.490 0.020
MR2 C3 C4 single 1.390 0.020
MR2 H3 C3 single 1.083 0.020
MR2 C4 C5 double 1.390 0.020
MR2 H4 C4 single 1.083 0.020
MR2 C5 C6 single 1.390 0.020
MR2 H5 C5 single 1.083 0.020
MR2 C6 C7 double 1.490 0.020
MR2 C6 C11 single 1.490 0.020
MR2 C8 C7 single 1.390 0.020
MR2 C7 N1 single 1.400 0.020
MR2 C9 C8 double 1.390 0.020
MR2 H8 C8 single 1.083 0.020
MR2 C10 C9 single 1.390 0.020
MR2 H9 C9 single 1.083 0.020
MR2 C11 C10 double 1.490 0.020
MR2 C12 C10 single 1.500 0.020
MR2 C13 C12 single 1.500 0.020
MR2 C19 C12 single 1.500 0.020
MR2 O1 C12 single 1.426 0.020
MR2 C13 C14 double 1.390 0.020
MR2 C18 C13 single 1.390 0.020
MR2 C14 C15 single 1.390 0.020
MR2 H14 C14 single 1.083 0.020
MR2 C15 C16 double 1.390 0.020
MR2 H15 C15 single 1.083 0.020
MR2 C16 C17 single 1.390 0.020
MR2 O3 C16 single 1.362 0.020
MR2 C17 C18 double 1.390 0.020
MR2 H17 C17 single 1.083 0.020
MR2 H18 C18 single 1.083 0.020
MR2 C19 C20 double 1.390 0.020
MR2 C24 C19 single 1.390 0.020
MR2 C20 C21 single 1.390 0.020
MR2 H20 C20 single 1.083 0.020
MR2 C21 C22 double 1.390 0.020
MR2 H21 C21 single 1.083 0.020
MR2 C22 C23 single 1.390 0.020
MR2 O4 C22 single 1.362 0.020
MR2 C23 C24 double 1.390 0.020
MR2 H23 C23 single 1.083 0.020
MR2 H24 C24 single 1.083 0.020
MR2 O5 N1 single 1.400 0.020
MR2 N1 O6 double 1.220 0.020
MR2 HO3 O3 single 0.967 0.020
MR2 HO4 O4 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
MR2 O6 N1 O5 120.000 3.000
MR2 O6 N1 C7 120.000 3.000
MR2 O5 N1 C7 120.000 3.000
MR2 N1 C7 C8 120.000 3.000
MR2 N1 C7 C6 120.000 3.000
MR2 C8 C7 C6 120.000 3.000
MR2 C7 C8 H8 120.000 3.000
MR2 C7 C8 C9 120.000 3.000
MR2 H8 C8 C9 120.000 3.000
MR2 C8 C9 H9 120.000 3.000
MR2 C8 C9 C10 120.000 3.000
MR2 H9 C9 C10 120.000 3.000
MR2 C9 C10 C11 120.000 3.000
MR2 C9 C10 C12 120.000 3.000
MR2 C11 C10 C12 120.000 3.000
MR2 C10 C11 C6 120.000 3.000
MR2 C10 C11 C2 120.000 3.000
MR2 C6 C11 C2 120.000 3.000
MR2 C11 C6 C5 120.000 3.000
MR2 C11 C6 C7 120.000 3.000
MR2 C5 C6 C7 120.000 3.000
MR2 C6 C5 H5 120.000 3.000
MR2 C6 C5 C4 120.000 3.000
MR2 H5 C5 C4 120.000 3.000
MR2 C5 C4 H4 120.000 3.000
MR2 C5 C4 C3 120.000 3.000
MR2 H4 C4 C3 120.000 3.000
MR2 C4 C3 H3 120.000 3.000
MR2 C4 C3 C2 120.000 3.000
MR2 H3 C3 C2 120.000 3.000
MR2 C11 C2 C1 120.000 3.000
MR2 C11 C2 C3 120.000 3.000
MR2 C1 C2 C3 120.000 3.000
MR2 C10 C12 O1 109.500 3.000
MR2 C10 C12 C19 109.500 3.000
MR2 C10 C12 C13 109.500 3.000
MR2 O1 C12 C19 109.500 3.000
MR2 O1 C12 C13 109.500 3.000
MR2 C19 C12 C13 109.500 3.000
MR2 C12 O1 C1 120.000 3.000
MR2 O1 C1 O2 119.000 3.000
MR2 O1 C1 C2 120.000 3.000
MR2 O2 C1 C2 120.500 3.000
MR2 C12 C19 C24 120.000 3.000
MR2 C12 C19 C20 120.000 3.000
MR2 C24 C19 C20 120.000 3.000
MR2 C19 C24 H24 120.000 3.000
MR2 C19 C24 C23 120.000 3.000
MR2 H24 C24 C23 120.000 3.000
MR2 C24 C23 H23 120.000 3.000
MR2 C24 C23 C22 120.000 3.000
MR2 H23 C23 C22 120.000 3.000
MR2 C23 C22 O4 120.000 3.000
MR2 C23 C22 C21 120.000 3.000
MR2 O4 C22 C21 120.000 3.000
MR2 C22 O4 HO4 109.470 3.000
MR2 C22 C21 H21 120.000 3.000
MR2 C22 C21 C20 120.000 3.000
MR2 H21 C21 C20 120.000 3.000
MR2 C21 C20 H20 120.000 3.000
MR2 C21 C20 C19 120.000 3.000
MR2 H20 C20 C19 120.000 3.000
MR2 C12 C13 C18 120.000 3.000
MR2 C12 C13 C14 120.000 3.000
MR2 C18 C13 C14 120.000 3.000
MR2 C13 C18 H18 120.000 3.000
MR2 C13 C18 C17 120.000 3.000
MR2 H18 C18 C17 120.000 3.000
MR2 C18 C17 H17 120.000 3.000
MR2 C18 C17 C16 120.000 3.000
MR2 H17 C17 C16 120.000 3.000
MR2 C17 C16 O3 120.000 3.000
MR2 C17 C16 C15 120.000 3.000
MR2 O3 C16 C15 120.000 3.000
MR2 C16 O3 HO3 109.470 3.000
MR2 C16 C15 H15 120.000 3.000
MR2 C16 C15 C14 120.000 3.000
MR2 H15 C15 C14 120.000 3.000
MR2 C15 C14 H14 120.000 3.000
MR2 C15 C14 C13 120.000 3.000
MR2 H14 C14 C13 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
MR2 var_1 O6 N1 C7 C8 -142.589 20.000 1
MR2 CONST_1 N1 C7 C8 C9 180.000 0.000 0
MR2 CONST_2 C7 C8 C9 C10 0.000 0.000 0
MR2 CONST_3 C8 C9 C10 C12 180.000 0.000 0
MR2 CONST_4 C9 C10 C11 C2 180.000 0.000 0
MR2 CONST_5 C10 C11 C6 C5 180.000 0.000 0
MR2 CONST_6 C11 C6 C7 N1 180.000 0.000 0
MR2 CONST_7 C11 C6 C5 C4 0.000 0.000 0
MR2 CONST_8 C6 C5 C4 C3 0.000 0.000 0
MR2 CONST_9 C5 C4 C3 C2 0.000 0.000 0
MR2 CONST_10 C10 C11 C2 C1 0.000 0.000 0
MR2 CONST_11 C11 C2 C3 C4 0.000 0.000 0
MR2 var_2 C9 C10 C12 C13 90.000 20.000 1
MR2 var_3 C10 C12 O1 C1 -60.000 20.000 1
MR2 var_4 C12 O1 C1 O2 -120.000 20.000 1
MR2 var_5 O1 C1 C2 C11 -30.000 20.000 1
MR2 var_6 C10 C12 C19 C24 -97.560 20.000 1
MR2 CONST_12 C12 C19 C20 C21 180.000 0.000 0
MR2 CONST_13 C12 C19 C24 C23 180.000 0.000 0
MR2 CONST_14 C19 C24 C23 C22 0.000 0.000 0
MR2 CONST_15 C24 C23 C22 C21 0.000 0.000 0
MR2 var_7 C23 C22 O4 HO4 -89.925 20.000 1
MR2 CONST_16 C23 C22 C21 C20 0.000 0.000 0
MR2 CONST_17 C22 C21 C20 C19 0.000 0.000 0
MR2 var_8 C10 C12 C13 C18 -29.233 20.000 1
MR2 CONST_18 C12 C13 C14 C15 180.000 0.000 0
MR2 CONST_19 C12 C13 C18 C17 180.000 0.000 0
MR2 CONST_20 C13 C18 C17 C16 0.000 0.000 0
MR2 CONST_21 C18 C17 C16 C15 0.000 0.000 0
MR2 var_9 C17 C16 O3 HO3 -90.207 20.000 1
MR2 CONST_22 C17 C16 C15 C14 0.000 0.000 0
MR2 CONST_23 C16 C15 C14 C13 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
MR2 chir_01 C12 C10 C13 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
MR2 plan-1 C1 0.020
MR2 plan-1 C2 0.020
MR2 plan-1 O1 0.020
MR2 plan-1 O2 0.020
MR2 plan-2 C2 0.020
MR2 plan-2 C1 0.020
MR2 plan-2 C3 0.020
MR2 plan-2 C11 0.020
MR2 plan-2 C4 0.020
MR2 plan-2 C5 0.020
MR2 plan-2 H3 0.020
MR2 plan-2 H4 0.020
MR2 plan-2 C6 0.020
MR2 plan-2 H5 0.020
MR2 plan-2 C7 0.020
MR2 plan-2 C8 0.020
MR2 plan-2 C9 0.020
MR2 plan-2 C10 0.020
MR2 plan-2 N1 0.020
MR2 plan-2 H8 0.020
MR2 plan-2 H9 0.020
MR2 plan-2 C12 0.020
MR2 plan-3 C13 0.020
MR2 plan-3 C12 0.020
MR2 plan-3 C14 0.020
MR2 plan-3 C18 0.020
MR2 plan-3 C15 0.020
MR2 plan-3 C16 0.020
MR2 plan-3 C17 0.020
MR2 plan-3 H14 0.020
MR2 plan-3 H15 0.020
MR2 plan-3 O3 0.020
MR2 plan-3 H17 0.020
MR2 plan-3 H18 0.020
MR2 plan-4 C19 0.020
MR2 plan-4 C12 0.020
MR2 plan-4 C20 0.020
MR2 plan-4 C24 0.020
MR2 plan-4 C21 0.020
MR2 plan-4 C22 0.020
MR2 plan-4 C23 0.020
MR2 plan-4 H20 0.020
MR2 plan-4 H21 0.020
MR2 plan-4 O4 0.020
MR2 plan-4 H23 0.020
MR2 plan-4 H24 0.020
MR2 plan-5 N1 0.020
MR2 plan-5 C7 0.020
MR2 plan-5 O5 0.020
MR2 plan-5 O6 0.020
# ------------------------------------------------------
|
