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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
DFV DFV '7-HYDROXY-2-(4-HYDROXY-PHENYL)-CHROM' non-polymer 31 19 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DFV
#
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
DFV O2 O O 0.000 0.000 0.000 0.000
DFV C7 C C 0.000 -1.137 -0.158 0.395
DFV C4 C CR6 0.000 -1.498 -0.060 1.820
DFV C3 C CR16 0.000 -0.499 0.085 2.788
DFV H3 H H 0.000 0.543 0.108 2.492
DFV C2 C CR16 0.000 -0.838 0.195 4.105
DFV H2 H H 0.000 -0.065 0.306 4.856
DFV C8 C CH2 0.000 -2.290 -0.474 -0.545
DFV H81 H H 0.000 -2.486 -1.547 -0.582
DFV H82 H H 0.000 -2.089 -0.106 -1.553
DFV C9 C CH1 0.000 -3.514 0.252 0.033
DFV H9 H H 0.000 -3.284 1.321 0.146
DFV O1 O O2 0.000 -3.845 -0.293 1.298
DFV C5 C CR6 0.000 -2.851 -0.109 2.190
DFV C6 C CR16 0.000 -3.176 0.015 3.537
DFV H6 H H 0.000 -4.214 -0.005 3.845
DFV C1 C CR6 0.000 -2.178 0.166 4.484
DFV O3 O OH1 0.000 -2.508 0.287 5.795
DFV HO3 H H 0.000 -2.633 1.221 6.009
DFV C10 C CR6 0.000 -4.682 0.088 -0.905
DFV C15 C CR16 0.000 -4.894 1.012 -1.913
DFV H15 H H 0.000 -4.222 1.854 -2.024
DFV C14 C CR16 0.000 -5.960 0.860 -2.777
DFV H14 H H 0.000 -6.120 1.578 -3.572
DFV C13 C CR6 0.000 -6.826 -0.212 -2.626
DFV O4 O OH1 0.000 -7.880 -0.360 -3.472
DFV HO4 H H 0.000 -8.649 0.100 -3.110
DFV C12 C CR16 0.000 -6.612 -1.136 -1.614
DFV H12 H H 0.000 -7.285 -1.977 -1.497
DFV C11 C CR16 0.000 -5.540 -0.983 -0.756
DFV H11 H H 0.000 -5.373 -1.704 0.034
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
DFV O2 n/a C7 START
DFV C7 O2 C8 .
DFV C4 C7 C3 .
DFV C3 C4 C2 .
DFV H3 C3 . .
DFV C2 C3 H2 .
DFV H2 C2 . .
DFV C8 C7 C9 .
DFV H81 C8 . .
DFV H82 C8 . .
DFV C9 C8 C10 .
DFV H9 C9 . .
DFV O1 C9 C5 .
DFV C5 O1 C6 .
DFV C6 C5 C1 .
DFV H6 C6 . .
DFV C1 C6 O3 .
DFV O3 C1 HO3 .
DFV HO3 O3 . .
DFV C10 C9 C15 .
DFV C15 C10 C14 .
DFV H15 C15 . .
DFV C14 C15 C13 .
DFV H14 C14 . .
DFV C13 C14 C12 .
DFV O4 C13 HO4 .
DFV HO4 O4 . .
DFV C12 C13 C11 .
DFV H12 C12 . .
DFV C11 C12 H11 .
DFV H11 C11 . END
DFV C1 C2 . ADD
DFV C4 C5 . ADD
DFV C10 C11 . 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
DFV C1 C2 double 1.390 0.020
DFV C1 C6 single 1.390 0.020
DFV O3 C1 single 1.362 0.020
DFV C2 C3 single 1.390 0.020
DFV H2 C2 single 1.083 0.020
DFV C3 C4 double 1.390 0.020
DFV H3 C3 single 1.083 0.020
DFV C4 C5 single 1.487 0.020
DFV C4 C7 single 1.500 0.020
DFV C6 C5 double 1.390 0.020
DFV C5 O1 single 1.370 0.020
DFV H6 C6 single 1.083 0.020
DFV C8 C7 single 1.510 0.020
DFV C7 O2 double 1.220 0.020
DFV C9 C8 single 1.524 0.020
DFV H81 C8 single 1.092 0.020
DFV H82 C8 single 1.092 0.020
DFV O1 C9 single 1.426 0.020
DFV C10 C9 single 1.480 0.020
DFV H9 C9 single 1.099 0.020
DFV C10 C11 double 1.390 0.020
DFV C15 C10 single 1.390 0.020
DFV C11 C12 single 1.390 0.020
DFV H11 C11 single 1.083 0.020
DFV C12 C13 double 1.390 0.020
DFV H12 C12 single 1.083 0.020
DFV C13 C14 single 1.390 0.020
DFV O4 C13 single 1.362 0.020
DFV C14 C15 double 1.390 0.020
DFV H14 C14 single 1.083 0.020
DFV H15 C15 single 1.083 0.020
DFV HO3 O3 single 0.967 0.020
DFV 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
DFV O2 C7 C4 120.500 3.000
DFV O2 C7 C8 120.500 3.000
DFV C4 C7 C8 120.000 3.000
DFV C7 C4 C3 120.000 3.000
DFV C7 C4 C5 120.000 3.000
DFV C3 C4 C5 120.000 3.000
DFV C4 C3 H3 120.000 3.000
DFV C4 C3 C2 120.000 3.000
DFV H3 C3 C2 120.000 3.000
DFV C3 C2 H2 120.000 3.000
DFV C3 C2 C1 120.000 3.000
DFV H2 C2 C1 120.000 3.000
DFV C7 C8 H81 109.470 3.000
DFV C7 C8 H82 109.470 3.000
DFV C7 C8 C9 109.470 3.000
DFV H81 C8 H82 107.900 3.000
DFV H81 C8 C9 109.470 3.000
DFV H82 C8 C9 109.470 3.000
DFV C8 C9 H9 108.340 3.000
DFV C8 C9 O1 109.470 3.000
DFV C8 C9 C10 109.470 3.000
DFV H9 C9 O1 109.470 3.000
DFV H9 C9 C10 109.470 3.000
DFV O1 C9 C10 109.470 3.000
DFV C9 O1 C5 120.000 3.000
DFV O1 C5 C6 120.000 3.000
DFV O1 C5 C4 120.000 3.000
DFV C6 C5 C4 120.000 3.000
DFV C5 C6 H6 120.000 3.000
DFV C5 C6 C1 120.000 3.000
DFV H6 C6 C1 120.000 3.000
DFV C6 C1 O3 120.000 3.000
DFV C6 C1 C2 120.000 3.000
DFV O3 C1 C2 120.000 3.000
DFV C1 O3 HO3 109.470 3.000
DFV C9 C10 C15 120.000 3.000
DFV C9 C10 C11 120.000 3.000
DFV C15 C10 C11 120.000 3.000
DFV C10 C15 H15 120.000 3.000
DFV C10 C15 C14 120.000 3.000
DFV H15 C15 C14 120.000 3.000
DFV C15 C14 H14 120.000 3.000
DFV C15 C14 C13 120.000 3.000
DFV H14 C14 C13 120.000 3.000
DFV C14 C13 O4 120.000 3.000
DFV C14 C13 C12 120.000 3.000
DFV O4 C13 C12 120.000 3.000
DFV C13 O4 HO4 109.470 3.000
DFV C13 C12 H12 120.000 3.000
DFV C13 C12 C11 120.000 3.000
DFV H12 C12 C11 120.000 3.000
DFV C12 C11 H11 120.000 3.000
DFV C12 C11 C10 120.000 3.000
DFV H11 C11 C10 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
DFV var_1 O2 C7 C4 C3 0.000 20.000 1
DFV CONST_1 C7 C4 C5 O1 0.000 0.000 0
DFV CONST_2 C7 C4 C3 C2 180.000 0.000 0
DFV CONST_3 C4 C3 C2 C1 0.000 0.000 0
DFV var_2 O2 C7 C8 C9 -150.000 20.000 3
DFV var_3 C7 C8 C9 C10 180.000 20.000 3
DFV var_4 C8 C9 O1 C5 60.000 20.000 1
DFV var_5 C9 O1 C5 C6 150.000 20.000 1
DFV CONST_4 O1 C5 C6 C1 180.000 0.000 0
DFV CONST_5 C5 C6 C1 O3 180.000 0.000 0
DFV CONST_6 C6 C1 C2 C3 0.000 0.000 0
DFV var_6 C6 C1 O3 HO3 -89.911 20.000 1
DFV var_7 C8 C9 C10 C15 -89.824 20.000 1
DFV CONST_7 C9 C10 C11 C12 180.000 0.000 0
DFV CONST_8 C9 C10 C15 C14 180.000 0.000 0
DFV CONST_9 C10 C15 C14 C13 0.000 0.000 0
DFV CONST_10 C15 C14 C13 C12 0.000 0.000 0
DFV var_8 C14 C13 O4 HO4 -90.231 20.000 1
DFV CONST_11 C14 C13 C12 C11 0.000 0.000 0
DFV CONST_12 C13 C12 C11 C10 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
DFV chir_01 C9 C8 O1 C10 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
DFV plan-1 C1 0.020
DFV plan-1 C2 0.020
DFV plan-1 C6 0.020
DFV plan-1 O3 0.020
DFV plan-1 C3 0.020
DFV plan-1 C4 0.020
DFV plan-1 C5 0.020
DFV plan-1 H2 0.020
DFV plan-1 H3 0.020
DFV plan-1 C7 0.020
DFV plan-1 O1 0.020
DFV plan-1 H6 0.020
DFV plan-2 C7 0.020
DFV plan-2 C4 0.020
DFV plan-2 C8 0.020
DFV plan-2 O2 0.020
DFV plan-3 C10 0.020
DFV plan-3 C9 0.020
DFV plan-3 C11 0.020
DFV plan-3 C15 0.020
DFV plan-3 C12 0.020
DFV plan-3 C13 0.020
DFV plan-3 C14 0.020
DFV plan-3 H11 0.020
DFV plan-3 H12 0.020
DFV plan-3 O4 0.020
DFV plan-3 H14 0.020
DFV plan-3 H15 0.020
# ------------------------------------------------------
|
