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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
DTC DTC 'BISHYDROXY[2H-1-BENZOPYRAN-2-ONE,1,2' non-polymer 37 25 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_DTC
#
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
DTC O38 O O 0.000 0.000 0.000 0.000
DTC C14 C C 0.000 -1.056 -0.360 0.475
DTC C20 C CR6 0.000 -1.169 -0.768 1.889
DTC C13 C CH1 0.000 -2.329 -0.415 -0.354
DTC H13 H H 0.000 -2.080 -0.525 -1.419
DTC C12 C C 0.000 -3.105 -1.626 0.126
DTC O32 O O -0.500 -3.535 -2.483 -0.678
DTC O21 O O2 -0.500 -3.300 -1.735 1.356
DTC C19 C CR6 0.000 -2.309 -1.463 2.321
DTC C18 C CR16 0.000 -2.402 -1.864 3.645
DTC H18 H H 0.000 -3.273 -2.409 3.986
DTC C17 C CR16 0.000 -1.383 -1.569 4.529
DTC H17 H H 0.000 -1.460 -1.885 5.562
DTC C16 C CR16 0.000 -0.261 -0.873 4.107
DTC H16 H H 0.000 0.528 -0.644 4.812
DTC C5 C CR16 0.000 -0.147 -0.470 2.794
DTC HC5 H H 0.000 0.730 0.074 2.465
DTC C15 C CH2 0.000 -3.152 0.857 -0.137
DTC H151 H H 0.000 -2.573 1.724 -0.461
DTC H152 H H 0.000 -3.393 0.957 0.923
DTC C7 C CH1 0.000 -4.444 0.771 -0.950
DTC HC7 H H 0.000 -4.210 0.646 -2.016
DTC C6 C C 0.000 -5.301 -0.384 -0.468
DTC O16 O O -0.500 -5.494 -1.392 -1.183
DTC O5 O O2 -0.500 -5.804 -0.293 0.674
DTC C8 C C 0.000 -5.275 2.032 -0.742
DTC O17 O O 0.000 -5.236 2.956 -1.527
DTC C9 C CR6 0.000 -6.126 2.077 0.459
DTC C1 C CR16 0.000 -6.679 3.284 0.892
DTC HC1 H H 0.000 -6.474 4.200 0.352
DTC C2 C CR16 0.000 -7.487 3.304 2.008
DTC HC2 H H 0.000 -7.917 4.239 2.346
DTC C3 C CR16 0.000 -7.752 2.132 2.698
DTC HC3 H H 0.000 -8.392 2.156 3.572
DTC C4 C CR16 0.000 -7.207 0.933 2.283
DTC HC4 H H 0.000 -7.421 0.023 2.830
DTC C10 C CR6 0.000 -6.387 0.892 1.165
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
DTC O38 n/a C14 START
DTC C14 O38 C13 .
DTC C20 C14 . .
DTC C13 C14 C15 .
DTC H13 C13 . .
DTC C12 C13 O21 .
DTC O32 C12 . .
DTC O21 C12 C19 .
DTC C19 O21 C18 .
DTC C18 C19 C17 .
DTC H18 C18 . .
DTC C17 C18 C16 .
DTC H17 C17 . .
DTC C16 C17 C5 .
DTC H16 C16 . .
DTC C5 C16 HC5 .
DTC HC5 C5 . .
DTC C15 C13 C7 .
DTC H151 C15 . .
DTC H152 C15 . .
DTC C7 C15 C8 .
DTC HC7 C7 . .
DTC C6 C7 O5 .
DTC O16 C6 . .
DTC O5 C6 . .
DTC C8 C7 C9 .
DTC O17 C8 . .
DTC C9 C8 C1 .
DTC C1 C9 C2 .
DTC HC1 C1 . .
DTC C2 C1 C3 .
DTC HC2 C2 . .
DTC C3 C2 C4 .
DTC HC3 C3 . .
DTC C4 C3 C10 .
DTC HC4 C4 . .
DTC C10 C4 . END
DTC O5 C10 . ADD
DTC C10 C9 . ADD
DTC C5 C20 . ADD
DTC C20 C19 . 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
DTC O5 C10 single 1.370 0.020
DTC O5 C6 deloc 1.454 0.020
DTC C10 C9 double 1.487 0.020
DTC C10 C4 single 1.390 0.020
DTC C9 C8 single 1.500 0.020
DTC C1 C9 single 1.390 0.020
DTC O17 C8 double 1.220 0.020
DTC C8 C7 single 1.500 0.020
DTC C7 C15 single 1.524 0.020
DTC C6 C7 single 1.500 0.020
DTC HC7 C7 single 1.099 0.020
DTC C15 C13 single 1.524 0.020
DTC H151 C15 single 1.092 0.020
DTC H152 C15 single 1.092 0.020
DTC O16 C6 deloc 1.220 0.020
DTC C2 C1 double 1.390 0.020
DTC HC1 C1 single 1.083 0.020
DTC C3 C2 single 1.390 0.020
DTC HC2 C2 single 1.083 0.020
DTC C4 C3 double 1.390 0.020
DTC HC3 C3 single 1.083 0.020
DTC HC4 C4 single 1.083 0.020
DTC C5 C20 double 1.390 0.020
DTC C5 C16 single 1.390 0.020
DTC HC5 C5 single 1.083 0.020
DTC C20 C19 single 1.487 0.020
DTC C20 C14 single 1.500 0.020
DTC C18 C19 double 1.390 0.020
DTC C19 O21 single 1.370 0.020
DTC C17 C18 single 1.390 0.020
DTC H18 C18 single 1.083 0.020
DTC C16 C17 double 1.390 0.020
DTC H17 C17 single 1.083 0.020
DTC H16 C16 single 1.083 0.020
DTC O21 C12 deloc 1.454 0.020
DTC O32 C12 deloc 1.220 0.020
DTC C12 C13 single 1.500 0.020
DTC C13 C14 single 1.500 0.020
DTC H13 C13 single 1.099 0.020
DTC C14 O38 double 1.220 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
DTC O38 C14 C20 120.500 3.000
DTC O38 C14 C13 120.500 3.000
DTC C20 C14 C13 120.000 3.000
DTC C14 C20 C5 120.000 3.000
DTC C14 C20 C19 120.000 3.000
DTC C5 C20 C19 120.000 3.000
DTC C14 C13 H13 108.810 3.000
DTC C14 C13 C12 111.000 3.000
DTC C14 C13 C15 109.470 3.000
DTC H13 C13 C12 108.810 3.000
DTC H13 C13 C15 108.340 3.000
DTC C12 C13 C15 109.470 3.000
DTC C13 C12 O32 120.500 3.000
DTC C13 C12 O21 120.000 3.000
DTC O32 C12 O21 119.000 3.000
DTC C12 O21 C19 120.000 3.000
DTC O21 C19 C18 120.000 3.000
DTC O21 C19 C20 120.000 3.000
DTC C18 C19 C20 120.000 3.000
DTC C19 C18 H18 120.000 3.000
DTC C19 C18 C17 120.000 3.000
DTC H18 C18 C17 120.000 3.000
DTC C18 C17 H17 120.000 3.000
DTC C18 C17 C16 120.000 3.000
DTC H17 C17 C16 120.000 3.000
DTC C17 C16 H16 120.000 3.000
DTC C17 C16 C5 120.000 3.000
DTC H16 C16 C5 120.000 3.000
DTC C16 C5 HC5 120.000 3.000
DTC C16 C5 C20 120.000 3.000
DTC HC5 C5 C20 120.000 3.000
DTC C13 C15 H151 109.470 3.000
DTC C13 C15 H152 109.470 3.000
DTC C13 C15 C7 111.000 3.000
DTC H151 C15 H152 107.900 3.000
DTC H151 C15 C7 109.470 3.000
DTC H152 C15 C7 109.470 3.000
DTC C15 C7 HC7 108.340 3.000
DTC C15 C7 C6 109.470 3.000
DTC C15 C7 C8 109.470 3.000
DTC HC7 C7 C6 108.810 3.000
DTC HC7 C7 C8 108.810 3.000
DTC C6 C7 C8 111.000 3.000
DTC C7 C6 O16 120.500 3.000
DTC C7 C6 O5 120.000 3.000
DTC O16 C6 O5 119.000 3.000
DTC C6 O5 C10 120.000 3.000
DTC C7 C8 O17 120.500 3.000
DTC C7 C8 C9 120.000 3.000
DTC O17 C8 C9 120.500 3.000
DTC C8 C9 C1 120.000 3.000
DTC C8 C9 C10 120.000 3.000
DTC C1 C9 C10 120.000 3.000
DTC C9 C1 HC1 120.000 3.000
DTC C9 C1 C2 120.000 3.000
DTC HC1 C1 C2 120.000 3.000
DTC C1 C2 HC2 120.000 3.000
DTC C1 C2 C3 120.000 3.000
DTC HC2 C2 C3 120.000 3.000
DTC C2 C3 HC3 120.000 3.000
DTC C2 C3 C4 120.000 3.000
DTC HC3 C3 C4 120.000 3.000
DTC C3 C4 HC4 120.000 3.000
DTC C3 C4 C10 120.000 3.000
DTC HC4 C4 C10 120.000 3.000
DTC C4 C10 O5 120.000 3.000
DTC C4 C10 C9 120.000 3.000
DTC O5 C10 C9 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
DTC var_1 O38 C14 C20 C5 0.000 20.000 1
DTC CONST_1 C14 C20 C19 O21 0.000 0.000 0
DTC var_2 O38 C14 C13 C15 -90.000 20.000 3
DTC var_3 C14 C13 C12 O21 60.000 20.000 3
DTC var_4 C13 C12 O21 C19 -30.000 20.000 1
DTC var_5 C12 O21 C19 C18 -150.000 20.000 1
DTC CONST_2 O21 C19 C18 C17 180.000 0.000 0
DTC CONST_3 C19 C18 C17 C16 0.000 0.000 0
DTC CONST_4 C18 C17 C16 C5 0.000 0.000 0
DTC CONST_5 C17 C16 C5 C20 0.000 0.000 0
DTC CONST_6 C16 C5 C20 C14 180.000 0.000 0
DTC var_6 C14 C13 C15 C7 -178.616 20.000 3
DTC var_7 C13 C15 C7 C8 179.975 20.000 3
DTC var_8 C15 C7 C6 O5 60.000 20.000 3
DTC var_9 C7 C6 O5 C10 30.000 20.000 1
DTC var_10 C6 O5 C10 C4 150.000 20.000 1
DTC var_11 C15 C7 C8 C9 -90.000 20.000 3
DTC var_12 C7 C8 C9 C1 180.000 20.000 1
DTC CONST_7 C8 C9 C1 C2 180.000 0.000 0
DTC CONST_8 C9 C1 C2 C3 0.000 0.000 0
DTC CONST_9 C1 C2 C3 C4 0.000 0.000 0
DTC CONST_10 C2 C3 C4 C10 0.000 0.000 0
DTC CONST_11 C3 C4 C10 O5 180.000 0.000 0
DTC CONST_12 C4 C10 C9 C8 180.000 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
DTC chir_01 C7 C8 C15 C6 negativ
DTC chir_02 C13 C15 C12 C14 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
DTC plan-1 C10 0.020
DTC plan-1 O5 0.020
DTC plan-1 C9 0.020
DTC plan-1 C4 0.020
DTC plan-1 C1 0.020
DTC plan-1 C2 0.020
DTC plan-1 C3 0.020
DTC plan-1 C8 0.020
DTC plan-1 HC1 0.020
DTC plan-1 HC2 0.020
DTC plan-1 HC3 0.020
DTC plan-1 HC4 0.020
DTC plan-2 C8 0.020
DTC plan-2 C9 0.020
DTC plan-2 O17 0.020
DTC plan-2 C7 0.020
DTC plan-3 C6 0.020
DTC plan-3 O5 0.020
DTC plan-3 C7 0.020
DTC plan-3 O16 0.020
DTC plan-4 C5 0.020
DTC plan-4 C20 0.020
DTC plan-4 C16 0.020
DTC plan-4 HC5 0.020
DTC plan-4 C19 0.020
DTC plan-4 C18 0.020
DTC plan-4 C17 0.020
DTC plan-4 C14 0.020
DTC plan-4 O21 0.020
DTC plan-4 H18 0.020
DTC plan-4 H17 0.020
DTC plan-4 H16 0.020
DTC plan-5 C12 0.020
DTC plan-5 O21 0.020
DTC plan-5 O32 0.020
DTC plan-5 C13 0.020
DTC plan-6 C14 0.020
DTC plan-6 C20 0.020
DTC plan-6 C13 0.020
DTC plan-6 O38 0.020
# ------------------------------------------------------
|
