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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
OVA OVA '"3,4-DIHYDROXY-2-METHOXY-4-METHYL-3-' non-polymer 47 21 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OVA
#
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
OVA O41 O O 0.000 0.000 0.000 0.000
OVA C4 C C 0.000 -1.085 0.423 0.320
OVA C3 C CH1 0.000 -2.132 0.742 -0.723
OVA H3 H H 0.000 -2.293 1.828 -0.764
OVA O31 O O2 0.000 -1.695 0.275 -2.000
OVA C31 C CH3 0.000 -0.973 1.346 -2.609
OVA H13 H H 0.000 -1.610 2.186 -2.714
OVA H12A H H 0.000 -0.146 1.605 -2.001
OVA H11 H H 0.000 -0.629 1.043 -3.563
OVA C2 C CT 0.000 -3.439 0.043 -0.339
OVA O1 O OH1 0.000 -3.255 -1.372 -0.409
OVA HO1 H H 0.000 -2.552 -1.635 0.200
OVA C1 C CT 0.000 -3.824 0.437 1.089
OVA C11 C CH3 0.000 -5.174 -0.190 1.443
OVA H113 H H 0.000 -5.933 0.242 0.843
OVA H112 H H 0.000 -5.137 -1.234 1.266
OVA H111 H H 0.000 -5.389 -0.014 2.465
OVA O11 O OH1 0.000 -3.927 1.860 1.172
OVA H12 H H 0.000 -4.177 2.112 2.071
OVA C6 C CH2 0.000 -2.762 -0.054 2.072
OVA H61 H H 0.000 -2.638 -1.134 1.966
OVA H62 H H 0.000 -3.075 0.177 3.092
OVA C5 C CH2 0.000 -1.431 0.645 1.775
OVA H52 H H 0.000 -0.643 0.229 2.406
OVA H51 H H 0.000 -1.523 1.716 1.968
OVA C21 C CT 0.000 -4.552 0.461 -1.301
OVA C2A C CH3 0.000 -4.830 1.963 -1.381
OVA HA3 H H 0.000 -5.243 2.296 -0.464
OVA HA2 H H 0.000 -3.925 2.481 -1.568
OVA HA1 H H 0.000 -5.514 2.155 -2.166
OVA O2A O O2 0.000 -4.731 -0.313 -2.488
OVA C22 C CH1 0.000 -5.733 -0.493 -1.484
OVA H22 H H 0.000 -5.703 -1.434 -0.916
OVA C23 C CH2 0.000 -7.112 0.117 -1.735
OVA H231 H H 0.000 -7.072 0.753 -2.622
OVA H232 H H 0.000 -7.406 0.718 -0.872
OVA C24 C C1 0.000 -8.119 -0.984 -1.950
OVA H24 H H 0.000 -8.327 -1.685 -1.159
OVA C25 C C 0.000 -8.740 -1.089 -3.098
OVA C2C C CH3 0.000 -8.308 -0.245 -4.268
OVA HC3 H H 0.000 -8.113 -0.869 -5.102
OVA HC2 H H 0.000 -9.077 0.441 -4.513
OVA HC1 H H 0.000 -7.428 0.288 -4.014
OVA C2B C CH3 0.000 -9.887 -2.055 -3.249
OVA HB3 H H 0.000 -9.549 -3.040 -3.050
OVA HB2 H H 0.000 -10.656 -1.803 -2.565
OVA HB1 H H 0.000 -10.264 -2.005 -4.238
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
OVA O41 n/a C4 START
OVA C4 O41 C3 .
OVA C3 C4 C2 .
OVA H3 C3 . .
OVA O31 C3 C31 .
OVA C31 O31 H11 .
OVA H13 C31 . .
OVA H12A C31 . .
OVA H11 C31 . .
OVA C2 C3 C21 .
OVA O1 C2 HO1 .
OVA HO1 O1 . .
OVA C1 C2 C6 .
OVA C11 C1 H111 .
OVA H113 C11 . .
OVA H112 C11 . .
OVA H111 C11 . .
OVA O11 C1 H12 .
OVA H12 O11 . .
OVA C6 C1 C5 .
OVA H61 C6 . .
OVA H62 C6 . .
OVA C5 C6 H51 .
OVA H52 C5 . .
OVA H51 C5 . .
OVA C21 C2 O2A .
OVA C2A C21 HA1 .
OVA HA3 C2A . .
OVA HA2 C2A . .
OVA HA1 C2A . .
OVA O2A C21 C22 .
OVA C22 O2A C23 .
OVA H22 C22 . .
OVA C23 C22 C24 .
OVA H231 C23 . .
OVA H232 C23 . .
OVA C24 C23 C25 .
OVA H24 C24 . .
OVA C25 C24 C2B .
OVA C2C C25 HC1 .
OVA HC3 C2C . .
OVA HC2 C2C . .
OVA HC1 C2C . .
OVA C2B C25 HB1 .
OVA HB3 C2B . .
OVA HB2 C2B . .
OVA HB1 C2B . END
OVA C5 C4 . ADD
OVA C21 C22 . 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
OVA C5 C4 single 1.510 0.020
OVA C5 C6 single 1.524 0.020
OVA H51 C5 single 1.092 0.020
OVA H52 C5 single 1.092 0.020
OVA C3 C4 single 1.500 0.020
OVA C4 O41 double 1.220 0.020
OVA C2 C3 single 1.524 0.020
OVA O31 C3 single 1.426 0.020
OVA H3 C3 single 1.099 0.020
OVA C1 C2 single 1.524 0.020
OVA C21 C2 single 1.524 0.020
OVA O1 C2 single 1.432 0.020
OVA C6 C1 single 1.524 0.020
OVA O11 C1 single 1.432 0.020
OVA C11 C1 single 1.524 0.020
OVA H61 C6 single 1.092 0.020
OVA H62 C6 single 1.092 0.020
OVA H12 O11 single 0.967 0.020
OVA H111 C11 single 1.059 0.020
OVA H112 C11 single 1.059 0.020
OVA H113 C11 single 1.059 0.020
OVA C21 C22 single 1.524 0.020
OVA C2A C21 single 1.524 0.020
OVA O2A C21 single 1.426 0.020
OVA C23 C22 single 1.524 0.020
OVA C22 O2A single 1.426 0.020
OVA H22 C22 single 1.099 0.020
OVA C24 C23 single 1.510 0.020
OVA H231 C23 single 1.092 0.020
OVA H232 C23 single 1.092 0.020
OVA C25 C24 double 1.340 0.020
OVA H24 C24 single 1.077 0.020
OVA C2B C25 single 1.500 0.020
OVA C2C C25 single 1.500 0.020
OVA HA1 C2A single 1.059 0.020
OVA HA2 C2A single 1.059 0.020
OVA HA3 C2A single 1.059 0.020
OVA HB1 C2B single 1.059 0.020
OVA HB2 C2B single 1.059 0.020
OVA HB3 C2B single 1.059 0.020
OVA HC1 C2C single 1.059 0.020
OVA HC2 C2C single 1.059 0.020
OVA HC3 C2C single 1.059 0.020
OVA C31 O31 single 1.426 0.020
OVA H11 C31 single 1.059 0.020
OVA H12A C31 single 1.059 0.020
OVA H13 C31 single 1.059 0.020
OVA HO1 O1 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
OVA O41 C4 C3 120.500 3.000
OVA O41 C4 C5 120.500 3.000
OVA C3 C4 C5 120.000 3.000
OVA C4 C3 H3 108.810 3.000
OVA C4 C3 O31 109.470 3.000
OVA C4 C3 C2 109.470 3.000
OVA H3 C3 O31 109.470 3.000
OVA H3 C3 C2 108.340 3.000
OVA O31 C3 C2 109.470 3.000
OVA C3 O31 C31 111.800 3.000
OVA O31 C31 H13 109.470 3.000
OVA O31 C31 H12A 109.470 3.000
OVA O31 C31 H11 109.470 3.000
OVA H13 C31 H12A 109.470 3.000
OVA H13 C31 H11 109.470 3.000
OVA H12A C31 H11 109.470 3.000
OVA C3 C2 O1 109.470 3.000
OVA C3 C2 C1 111.000 3.000
OVA C3 C2 C21 111.000 3.000
OVA O1 C2 C1 109.470 3.000
OVA O1 C2 C21 109.470 3.000
OVA C1 C2 C21 111.000 3.000
OVA C2 O1 HO1 109.470 3.000
OVA C2 C1 C11 111.000 3.000
OVA C2 C1 O11 109.470 3.000
OVA C2 C1 C6 111.000 3.000
OVA C11 C1 O11 109.470 3.000
OVA C11 C1 C6 111.000 3.000
OVA O11 C1 C6 109.470 3.000
OVA C1 C11 H113 109.470 3.000
OVA C1 C11 H112 109.470 3.000
OVA C1 C11 H111 109.470 3.000
OVA H113 C11 H112 109.470 3.000
OVA H113 C11 H111 109.470 3.000
OVA H112 C11 H111 109.470 3.000
OVA C1 O11 H12 109.470 3.000
OVA C1 C6 H61 109.470 3.000
OVA C1 C6 H62 109.470 3.000
OVA C1 C6 C5 111.000 3.000
OVA H61 C6 H62 107.900 3.000
OVA H61 C6 C5 109.470 3.000
OVA H62 C6 C5 109.470 3.000
OVA C6 C5 H52 109.470 3.000
OVA C6 C5 H51 109.470 3.000
OVA C6 C5 C4 109.470 3.000
OVA H52 C5 H51 107.900 3.000
OVA H52 C5 C4 109.470 3.000
OVA H51 C5 C4 109.470 3.000
OVA C2 C21 C2A 111.000 3.000
OVA C2 C21 O2A 109.470 3.000
OVA C2 C21 C22 111.000 3.000
OVA C2A C21 O2A 109.470 3.000
OVA C2A C21 C22 111.000 3.000
OVA O2A C21 C22 57.699 3.000
OVA C21 C2A HA3 109.470 3.000
OVA C21 C2A HA2 109.470 3.000
OVA C21 C2A HA1 109.470 3.000
OVA HA3 C2A HA2 109.470 3.000
OVA HA3 C2A HA1 109.470 3.000
OVA HA2 C2A HA1 109.470 3.000
OVA C21 O2A C22 64.601 3.000
OVA O2A C22 H22 109.470 3.000
OVA O2A C22 C23 109.470 3.000
OVA O2A C22 C21 57.699 3.000
OVA H22 C22 C23 108.340 3.000
OVA H22 C22 C21 108.340 3.000
OVA C23 C22 C21 111.000 3.000
OVA C22 C23 H231 109.470 3.000
OVA C22 C23 H232 109.470 3.000
OVA C22 C23 C24 109.470 3.000
OVA H231 C23 H232 107.900 3.000
OVA H231 C23 C24 109.470 3.000
OVA H232 C23 C24 109.470 3.000
OVA C23 C24 H24 120.000 3.000
OVA C23 C24 C25 120.500 3.000
OVA H24 C24 C25 120.000 3.000
OVA C24 C25 C2C 120.000 3.000
OVA C24 C25 C2B 120.000 3.000
OVA C2C C25 C2B 120.000 3.000
OVA C25 C2C HC3 109.470 3.000
OVA C25 C2C HC2 109.470 3.000
OVA C25 C2C HC1 109.470 3.000
OVA HC3 C2C HC2 109.470 3.000
OVA HC3 C2C HC1 109.470 3.000
OVA HC2 C2C HC1 109.470 3.000
OVA C25 C2B HB3 109.470 3.000
OVA C25 C2B HB2 109.470 3.000
OVA C25 C2B HB1 109.470 3.000
OVA HB3 C2B HB2 109.470 3.000
OVA HB3 C2B HB1 109.470 3.000
OVA HB2 C2B HB1 109.470 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
OVA var_1 O41 C4 C3 C2 120.000 20.000 3
OVA var_2 C4 C3 O31 C31 -90.331 20.000 1
OVA var_3 C3 O31 C31 H11 -180.000 20.000 1
OVA var_4 C4 C3 C2 C21 180.000 20.000 1
OVA var_5 C3 C2 O1 HO1 59.774 20.000 1
OVA var_6 C3 C2 C1 C6 -60.000 20.000 1
OVA var_7 C2 C1 C11 H111 173.467 20.000 1
OVA var_8 C2 C1 O11 H12 179.585 20.000 1
OVA var_9 C2 C1 C6 C5 60.000 20.000 1
OVA var_10 C1 C6 C5 C4 -60.000 20.000 3
OVA var_11 C6 C5 C4 O41 -120.000 20.000 3
OVA var_12 C3 C2 C21 O2A 89.144 20.000 1
OVA var_13 C2 C21 C22 O2A -106.824 20.000 1
OVA var_14 C2 C21 C2A HA1 172.095 20.000 1
OVA var_15 C2 C21 O2A C22 106.941 20.000 1
OVA var_16 C21 O2A C22 C23 106.906 20.000 1
OVA var_17 O2A C22 C23 C24 111.427 20.000 3
OVA var_18 C22 C23 C24 C25 -117.221 20.000 1
OVA CONST_1 C23 C24 C25 C2B -171.011 0.000 0
OVA var_19 C24 C25 C2C HC1 6.244 20.000 1
OVA var_20 C24 C25 C2B HB1 -179.954 20.000 1
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
OVA chir_01 C3 C4 C2 O31 positiv
OVA chir_02 C2 C3 C1 C21 negativ
OVA chir_03 C1 C2 C6 O11 negativ
OVA chir_04 C21 C2 C22 C2A negativ
OVA chir_05 C22 C21 C23 O2A negativ
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
OVA plan-1 C4 0.020
OVA plan-1 C5 0.020
OVA plan-1 C3 0.020
OVA plan-1 O41 0.020
OVA plan-2 C24 0.020
OVA plan-2 C23 0.020
OVA plan-2 C25 0.020
OVA plan-2 H24 0.020
OVA plan-2 C2B 0.020
OVA plan-2 C2C 0.020
# ------------------------------------------------------
|
