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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
OGK OGK '"(1S,2S)-2-ethyl-1-({[(3aS,4S,6R,7aS' non-polymer 49 23 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_OGK
#
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
OGK O21 O O 0.000 0.000 0.000 0.000
OGK C20 C C 0.000 -0.998 -0.103 -0.671
OGK C19 C CH2 0.000 -1.060 -0.416 -2.153
OGK H19 H H 0.000 -0.577 -1.372 -2.367
OGK H19A H H 0.000 -0.580 0.372 -2.736
OGK C18 C CH2 0.000 -2.558 -0.499 -2.530
OGK H18A H H 0.000 -2.768 -1.305 -3.236
OGK H18 H H 0.000 -2.941 0.443 -2.930
OGK C22 C CH1 0.000 -2.440 0.058 -0.188
OGK H22 H H 0.000 -2.567 -0.287 0.848
OGK C23 C CH2 0.000 -2.790 1.539 -0.346
OGK H23 H H 0.000 -2.439 1.881 -1.322
OGK H23A H H 0.000 -2.286 2.104 0.440
OGK C03 C CH1 0.000 -4.298 1.755 -0.242
OGK H03 H H 0.000 -4.661 1.372 0.721
OGK C02 C CH2 0.000 -4.611 3.249 -0.355
OGK H02 H H 0.000 -4.335 3.604 -1.351
OGK H27 H H 0.000 -4.040 3.798 0.396
OGK C01 C CH3 0.000 -6.107 3.475 -0.127
OGK H26 H H 0.000 -6.376 3.131 0.839
OGK H01A H H 0.000 -6.328 4.509 -0.205
OGK H01 H H 0.000 -6.663 2.942 -0.856
OGK C17 C CH1 0.000 -3.239 -0.802 -1.183
OGK H17 H H 0.000 -3.095 -1.864 -0.938
OGK C05 C CH1 0.000 -4.717 -0.495 -1.196
OGK H05 H H 0.000 -5.192 -1.051 -2.016
OGK C04 C CH2 0.000 -4.978 0.999 -1.388
OGK H04A H H 0.000 -6.052 1.197 -1.370
OGK H04 H H 0.000 -4.564 1.331 -2.342
OGK C06 C C 0.000 -5.321 -0.936 0.112
OGK O07 O O 0.000 -4.616 -1.411 0.976
OGK N08 N NH1 0.000 -6.646 -0.801 0.322
OGK HN08 H H 0.000 -7.221 -0.334 -0.364
OGK C09 C CT 0.000 -7.252 -1.334 1.544
OGK C10 C C 0.000 -7.141 -0.451 2.762
OGK O12 O OC -0.500 -7.201 0.793 2.641
OGK O11 O OC -0.500 -6.991 -0.963 3.893
OGK C14 C CH1 0.000 -7.194 -2.847 1.762
OGK H14 H H 0.000 -6.707 -3.439 0.974
OGK C13 C CH2 0.000 -8.519 -2.177 1.395
OGK H13A H H 0.000 -9.270 -1.837 2.112
OGK H13 H H 0.000 -8.911 -2.072 0.382
OGK C15 C CH2 0.000 -7.028 -3.349 3.197
OGK H15 H H 0.000 -7.911 -3.078 3.781
OGK H15A H H 0.000 -6.144 -2.890 3.643
OGK C16 C CH3 0.000 -6.867 -4.870 3.189
OGK H16B H H 0.000 -7.725 -5.318 2.756
OGK H16A H H 0.000 -6.010 -5.136 2.624
OGK H16 H H 0.000 -6.752 -5.222 4.183
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
OGK O21 n/a C20 START
OGK C20 O21 C22 .
OGK C19 C20 C18 .
OGK H19 C19 . .
OGK H19A C19 . .
OGK C18 C19 H18 .
OGK H18A C18 . .
OGK H18 C18 . .
OGK C22 C20 C17 .
OGK H22 C22 . .
OGK C23 C22 C03 .
OGK H23 C23 . .
OGK H23A C23 . .
OGK C03 C23 C02 .
OGK H03 C03 . .
OGK C02 C03 C01 .
OGK H02 C02 . .
OGK H27 C02 . .
OGK C01 C02 H01 .
OGK H26 C01 . .
OGK H01A C01 . .
OGK H01 C01 . .
OGK C17 C22 C05 .
OGK H17 C17 . .
OGK C05 C17 C06 .
OGK H05 C05 . .
OGK C04 C05 H04 .
OGK H04A C04 . .
OGK H04 C04 . .
OGK C06 C05 N08 .
OGK O07 C06 . .
OGK N08 C06 C09 .
OGK HN08 N08 . .
OGK C09 N08 C14 .
OGK C10 C09 O11 .
OGK O12 C10 . .
OGK O11 C10 . .
OGK C14 C09 C15 .
OGK H14 C14 . .
OGK C13 C14 H13 .
OGK H13A C13 . .
OGK H13 C13 . .
OGK C15 C14 C16 .
OGK H15 C15 . .
OGK H15A C15 . .
OGK C16 C15 H16 .
OGK H16B C16 . .
OGK H16A C16 . .
OGK H16 C16 . END
OGK C03 C04 . ADD
OGK C09 C13 . ADD
OGK C17 C18 . 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
OGK H01 C01 single 1.059 0.020
OGK H01A C01 single 1.059 0.020
OGK C01 C02 single 1.513 0.020
OGK H02 C02 single 1.092 0.020
OGK C02 C03 single 1.524 0.020
OGK C03 C23 single 1.524 0.020
OGK H03 C03 single 1.099 0.020
OGK C03 C04 single 1.524 0.020
OGK H04 C04 single 1.092 0.020
OGK H04A C04 single 1.092 0.020
OGK C04 C05 single 1.524 0.020
OGK H05 C05 single 1.099 0.020
OGK C06 C05 single 1.500 0.020
OGK O07 C06 double 1.220 0.020
OGK N08 C06 single 1.330 0.020
OGK HN08 N08 single 1.010 0.020
OGK C09 N08 single 1.450 0.020
OGK C14 C09 single 1.524 0.020
OGK C09 C13 single 1.524 0.020
OGK C10 C09 single 1.507 0.020
OGK O11 C10 deloc 1.250 0.020
OGK O12 C10 deloc 1.250 0.020
OGK H13 C13 single 1.092 0.020
OGK H13A C13 single 1.092 0.020
OGK C13 C14 single 1.524 0.020
OGK H14 C14 single 1.099 0.020
OGK C15 C14 single 1.524 0.020
OGK C16 C15 single 1.513 0.020
OGK H15 C15 single 1.092 0.020
OGK H15A C15 single 1.092 0.020
OGK H16 C16 single 1.059 0.020
OGK H16A C16 single 1.059 0.020
OGK H16B C16 single 1.059 0.020
OGK C05 C17 single 1.524 0.020
OGK C17 C22 single 1.524 0.020
OGK C17 C18 single 1.524 0.020
OGK H17 C17 single 1.099 0.020
OGK C18 C19 single 1.524 0.020
OGK H18 C18 single 1.092 0.020
OGK H18A C18 single 1.092 0.020
OGK H19 C19 single 1.092 0.020
OGK H19A C19 single 1.092 0.020
OGK C19 C20 single 1.510 0.020
OGK C20 O21 double 1.220 0.020
OGK C22 C20 single 1.500 0.020
OGK C23 C22 single 1.524 0.020
OGK H22 C22 single 1.099 0.020
OGK H23 C23 single 1.092 0.020
OGK H23A C23 single 1.092 0.020
OGK H26 C01 single 1.059 0.020
OGK H27 C02 single 1.092 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
OGK O21 C20 C19 120.500 3.000
OGK O21 C20 C22 120.500 3.000
OGK C19 C20 C22 120.000 3.000
OGK C20 C19 H19 109.470 3.000
OGK C20 C19 H19A 109.470 3.000
OGK C20 C19 C18 109.470 3.000
OGK H19 C19 H19A 107.900 3.000
OGK H19 C19 C18 109.470 3.000
OGK H19A C19 C18 109.470 3.000
OGK C19 C18 H18A 109.470 3.000
OGK C19 C18 H18 109.470 3.000
OGK C19 C18 C17 111.000 3.000
OGK H18A C18 H18 107.900 3.000
OGK H18A C18 C17 109.470 3.000
OGK H18 C18 C17 109.470 3.000
OGK C20 C22 H22 108.810 3.000
OGK C20 C22 C23 109.470 3.000
OGK C20 C22 C17 109.470 3.000
OGK H22 C22 C23 108.340 3.000
OGK H22 C22 C17 108.340 3.000
OGK C23 C22 C17 111.000 3.000
OGK C22 C23 H23 109.470 3.000
OGK C22 C23 H23A 109.470 3.000
OGK C22 C23 C03 111.000 3.000
OGK H23 C23 H23A 107.900 3.000
OGK H23 C23 C03 109.470 3.000
OGK H23A C23 C03 109.470 3.000
OGK C23 C03 H03 108.340 3.000
OGK C23 C03 C02 109.470 3.000
OGK C23 C03 C04 109.470 3.000
OGK H03 C03 C02 108.340 3.000
OGK H03 C03 C04 108.340 3.000
OGK C02 C03 C04 109.470 3.000
OGK C03 C02 H02 109.470 3.000
OGK C03 C02 H27 109.470 3.000
OGK C03 C02 C01 111.000 3.000
OGK H02 C02 H27 107.900 3.000
OGK H02 C02 C01 109.470 3.000
OGK H27 C02 C01 109.470 3.000
OGK C02 C01 H26 109.470 3.000
OGK C02 C01 H01A 109.470 3.000
OGK C02 C01 H01 109.470 3.000
OGK H26 C01 H01A 109.470 3.000
OGK H26 C01 H01 109.470 3.000
OGK H01A C01 H01 109.470 3.000
OGK C22 C17 H17 108.340 3.000
OGK C22 C17 C05 111.000 3.000
OGK C22 C17 C18 111.000 3.000
OGK H17 C17 C05 108.340 3.000
OGK H17 C17 C18 108.340 3.000
OGK C05 C17 C18 111.000 3.000
OGK C17 C05 H05 108.340 3.000
OGK C17 C05 C04 111.000 3.000
OGK C17 C05 C06 109.470 3.000
OGK H05 C05 C04 108.340 3.000
OGK H05 C05 C06 108.810 3.000
OGK C04 C05 C06 109.470 3.000
OGK C05 C04 H04A 109.470 3.000
OGK C05 C04 H04 109.470 3.000
OGK C05 C04 C03 111.000 3.000
OGK H04A C04 H04 107.900 3.000
OGK H04A C04 C03 109.470 3.000
OGK H04 C04 C03 109.470 3.000
OGK C05 C06 O07 120.500 3.000
OGK C05 C06 N08 116.500 3.000
OGK O07 C06 N08 123.000 3.000
OGK C06 N08 HN08 120.000 3.000
OGK C06 N08 C09 121.500 3.000
OGK HN08 N08 C09 118.500 3.000
OGK N08 C09 C10 111.600 3.000
OGK N08 C09 C14 110.000 3.000
OGK N08 C09 C13 110.000 3.000
OGK C10 C09 C14 109.470 3.000
OGK C10 C09 C13 109.470 3.000
OGK C14 C09 C13 60.000 3.000
OGK C09 C10 O12 118.500 3.000
OGK C09 C10 O11 118.500 3.000
OGK O12 C10 O11 123.000 3.000
OGK C09 C14 H14 108.340 3.000
OGK C09 C14 C13 60.000 3.000
OGK C09 C14 C15 111.000 3.000
OGK H14 C14 C13 108.340 3.000
OGK H14 C14 C15 108.340 3.000
OGK C13 C14 C15 109.470 3.000
OGK C14 C13 H13A 109.470 3.000
OGK C14 C13 H13 109.470 3.000
OGK C14 C13 C09 60.000 3.000
OGK H13A C13 H13 107.900 3.000
OGK H13A C13 C09 109.470 3.000
OGK H13 C13 C09 109.470 3.000
OGK C14 C15 H15 109.470 3.000
OGK C14 C15 H15A 109.470 3.000
OGK C14 C15 C16 111.000 3.000
OGK H15 C15 H15A 107.900 3.000
OGK H15 C15 C16 109.470 3.000
OGK H15A C15 C16 109.470 3.000
OGK C15 C16 H16B 109.470 3.000
OGK C15 C16 H16A 109.470 3.000
OGK C15 C16 H16 109.470 3.000
OGK H16B C16 H16A 109.470 3.000
OGK H16B C16 H16 109.470 3.000
OGK H16A C16 H16 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
OGK var_1 O21 C20 C19 C18 180.000 20.000 3
OGK var_2 C20 C19 C18 C17 -30.000 20.000 3
OGK var_3 O21 C20 C22 C17 -150.000 20.000 3
OGK var_4 C20 C22 C23 C03 180.000 20.000 3
OGK var_5 C22 C23 C03 C02 180.000 20.000 3
OGK var_6 C23 C03 C04 C05 60.000 20.000 3
OGK var_7 C23 C03 C02 C01 -175.003 20.000 3
OGK var_8 C03 C02 C01 H01 -59.973 20.000 3
OGK var_9 C20 C22 C17 C05 -150.000 20.000 3
OGK var_10 C22 C17 C18 C19 30.000 20.000 3
OGK var_11 C22 C17 C05 C06 -60.000 20.000 3
OGK var_12 C17 C05 C04 C03 -60.000 20.000 3
OGK var_13 C17 C05 C06 N08 -177.973 20.000 3
OGK CONST_1 C05 C06 N08 C09 180.000 0.000 0
OGK var_14 C06 N08 C09 C14 -63.297 20.000 1
OGK var_15 N08 C09 C13 C14 107.522 20.000 1
OGK var_16 N08 C09 C10 O11 -144.782 20.000 1
OGK var_17 N08 C09 C14 C15 145.016 20.000 1
OGK var_18 C09 C14 C15 C16 -174.972 20.000 3
OGK var_19 C14 C15 C16 H16 -179.976 20.000 3
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
OGK chir_01 C03 C02 C04 C23 negativ
OGK chir_02 C05 C04 C06 C17 positiv
OGK chir_03 C09 N08 C10 C13 negativ
OGK chir_04 C14 C09 C13 C15 positiv
OGK chir_05 C17 C05 C18 C22 negativ
OGK chir_06 C22 C17 C20 C23 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
OGK plan-1 C06 0.020
OGK plan-1 C05 0.020
OGK plan-1 O07 0.020
OGK plan-1 N08 0.020
OGK plan-1 HN08 0.020
OGK plan-2 N08 0.020
OGK plan-2 C06 0.020
OGK plan-2 C09 0.020
OGK plan-2 HN08 0.020
OGK plan-3 C10 0.020
OGK plan-3 C09 0.020
OGK plan-3 O11 0.020
OGK plan-3 O12 0.020
OGK plan-4 C20 0.020
OGK plan-4 C19 0.020
OGK plan-4 O21 0.020
OGK plan-4 C22 0.020
# ------------------------------------------------------
|
