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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
VBZ VBZ '(1R,4R,5R,7R,8R)-2-Benzyl-5-hydroxym' non-polymer 41 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_VBZ
#
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
VBZ O6 O OH1 0.000 0.000 0.000 0.000
VBZ H6 H H 0.000 -0.202 0.441 -0.835
VBZ C6 C CH2 0.000 -0.618 0.705 1.064
VBZ H6C1 H H 0.000 -1.138 1.583 0.676
VBZ H6C2 H H 0.000 0.136 1.021 1.788
VBZ C5 C CH1 0.000 -1.624 -0.226 1.746
VBZ H5 H H 0.000 -2.171 0.407 2.458
VBZ C7 C CH2 0.000 -2.686 -0.768 0.783
VBZ H7C1 H H 0.000 -2.295 -0.855 -0.233
VBZ H7C2 H H 0.000 -3.577 -0.137 0.777
VBZ C1 C CH1 0.000 -3.043 -2.144 1.307
VBZ H1 H H 0.000 -3.938 -2.497 0.776
VBZ C2 C CH1 0.000 -3.401 -1.959 2.805
VBZ HA H H 0.000 -3.976 -1.026 2.892
VBZ O2 O OH1 0.000 -4.207 -3.003 3.333
VBZ H2 H H 0.000 -4.623 -3.485 2.606
VBZ N1 N NT 0.000 -1.922 -3.092 1.030
VBZ C8 C CH2 0.000 -0.704 -2.624 1.735
VBZ H8C1 H H 0.000 0.063 -2.358 1.004
VBZ H8C2 H H 0.000 -0.328 -3.419 2.382
VBZ C4 C CT 0.000 -1.053 -1.391 2.585
VBZ O4 O OH1 0.000 0.108 -0.918 3.318
VBZ H4 H H 0.000 -0.069 -0.957 4.270
VBZ C3 C CH1 0.000 -2.131 -1.781 3.603
VBZ H3 H H 0.000 -2.256 -0.989 4.354
VBZ O3 O OH1 0.000 -1.859 -3.009 4.224
VBZ HB H H 0.000 -1.590 -3.649 3.555
VBZ C9 C CH2 0.000 -1.765 -3.220 -0.465
VBZ H9C1 H H 0.000 -1.707 -2.199 -0.850
VBZ H9C2 H H 0.000 -2.682 -3.691 -0.825
VBZ C10 C CR6 0.000 -0.560 -4.015 -0.948
VBZ C15 C CR16 0.000 0.390 -3.414 -1.787
VBZ H15 H H 0.000 0.250 -2.385 -2.092
VBZ C14 C CR16 0.000 1.520 -4.118 -2.241
VBZ H14 H H 0.000 2.244 -3.629 -2.882
VBZ C13 C CR16 0.000 1.708 -5.451 -1.862
VBZ H13 H H 0.000 2.567 -6.006 -2.218
VBZ C12 C CR16 0.000 0.770 -6.062 -1.016
VBZ H12 H H 0.000 0.907 -7.094 -0.716
VBZ C11 C CR16 0.000 -0.351 -5.339 -0.553
VBZ H11 H H 0.000 -1.056 -5.816 0.116
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
VBZ O6 n/a C6 START
VBZ H6 O6 . .
VBZ C6 O6 C5 .
VBZ H6C1 C6 . .
VBZ H6C2 C6 . .
VBZ C5 C6 C7 .
VBZ H5 C5 . .
VBZ C7 C5 C1 .
VBZ H7C1 C7 . .
VBZ H7C2 C7 . .
VBZ C1 C7 N1 .
VBZ H1 C1 . .
VBZ C2 C1 O2 .
VBZ HA C2 . .
VBZ O2 C2 H2 .
VBZ H2 O2 . .
VBZ N1 C1 C9 .
VBZ C8 N1 C4 .
VBZ H8C1 C8 . .
VBZ H8C2 C8 . .
VBZ C4 C8 C3 .
VBZ O4 C4 H4 .
VBZ H4 O4 . .
VBZ C3 C4 O3 .
VBZ H3 C3 . .
VBZ O3 C3 HB .
VBZ HB O3 . .
VBZ C9 N1 C10 .
VBZ H9C1 C9 . .
VBZ H9C2 C9 . .
VBZ C10 C9 C15 .
VBZ C15 C10 C14 .
VBZ H15 C15 . .
VBZ C14 C15 C13 .
VBZ H14 C14 . .
VBZ C13 C14 C12 .
VBZ H13 C13 . .
VBZ C12 C13 C11 .
VBZ H12 C12 . .
VBZ C11 C12 H11 .
VBZ H11 C11 . END
VBZ C2 C3 . ADD
VBZ C4 C5 . ADD
VBZ 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
VBZ O2 C2 single 1.432 0.020
VBZ C2 C3 single 1.524 0.020
VBZ C2 C1 single 1.524 0.020
VBZ O3 C3 single 1.432 0.020
VBZ C3 C4 single 1.524 0.020
VBZ O4 C4 single 1.432 0.020
VBZ C4 C5 single 1.524 0.020
VBZ C4 C8 single 1.524 0.020
VBZ C5 C6 single 1.524 0.020
VBZ C7 C5 single 1.524 0.020
VBZ C6 O6 single 1.432 0.020
VBZ C1 C7 single 1.524 0.020
VBZ C8 N1 single 1.469 0.020
VBZ N1 C1 single 1.469 0.020
VBZ C9 N1 single 1.469 0.020
VBZ C10 C9 single 1.511 0.020
VBZ C10 C11 single 1.390 0.020
VBZ C15 C10 double 1.390 0.020
VBZ C11 C12 double 1.390 0.020
VBZ C12 C13 single 1.390 0.020
VBZ C14 C15 single 1.390 0.020
VBZ C13 C14 double 1.390 0.020
VBZ H2 O2 single 0.967 0.020
VBZ HA C2 single 1.099 0.020
VBZ H3 C3 single 1.099 0.020
VBZ H1 C1 single 1.099 0.020
VBZ HB O3 single 0.967 0.020
VBZ H4 O4 single 0.967 0.020
VBZ H5 C5 single 1.099 0.020
VBZ H8C1 C8 single 1.092 0.020
VBZ H8C2 C8 single 1.092 0.020
VBZ H6C1 C6 single 1.092 0.020
VBZ H6C2 C6 single 1.092 0.020
VBZ H7C1 C7 single 1.092 0.020
VBZ H7C2 C7 single 1.092 0.020
VBZ H6 O6 single 0.967 0.020
VBZ H9C1 C9 single 1.092 0.020
VBZ H9C2 C9 single 1.092 0.020
VBZ H11 C11 single 1.083 0.020
VBZ H15 C15 single 1.083 0.020
VBZ H12 C12 single 1.083 0.020
VBZ H13 C13 single 1.083 0.020
VBZ H14 C14 single 1.083 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
VBZ H6 O6 C6 109.470 3.000
VBZ O6 C6 H6C1 109.470 3.000
VBZ O6 C6 H6C2 109.470 3.000
VBZ O6 C6 C5 109.470 3.000
VBZ H6C1 C6 H6C2 107.900 3.000
VBZ H6C1 C6 C5 109.470 3.000
VBZ H6C2 C6 C5 109.470 3.000
VBZ C6 C5 H5 108.340 3.000
VBZ C6 C5 C7 109.470 3.000
VBZ C6 C5 C4 111.000 3.000
VBZ H5 C5 C7 108.340 3.000
VBZ H5 C5 C4 108.340 3.000
VBZ C7 C5 C4 111.000 3.000
VBZ C5 C7 H7C1 109.470 3.000
VBZ C5 C7 H7C2 109.470 3.000
VBZ C5 C7 C1 111.000 3.000
VBZ H7C1 C7 H7C2 107.900 3.000
VBZ H7C1 C7 C1 109.470 3.000
VBZ H7C2 C7 C1 109.470 3.000
VBZ C7 C1 H1 108.340 3.000
VBZ C7 C1 C2 111.000 3.000
VBZ C7 C1 N1 109.500 3.000
VBZ H1 C1 C2 108.340 3.000
VBZ H1 C1 N1 109.500 3.000
VBZ C2 C1 N1 109.500 3.000
VBZ C1 C2 HA 108.340 3.000
VBZ C1 C2 O2 109.470 3.000
VBZ C1 C2 C3 111.000 3.000
VBZ HA C2 O2 109.470 3.000
VBZ HA C2 C3 108.340 3.000
VBZ O2 C2 C3 109.470 3.000
VBZ C2 O2 H2 109.470 3.000
VBZ C1 N1 C8 109.470 3.000
VBZ C1 N1 C9 109.470 3.000
VBZ C8 N1 C9 109.470 3.000
VBZ N1 C8 H8C1 109.470 3.000
VBZ N1 C8 H8C2 109.470 3.000
VBZ N1 C8 C4 109.500 3.000
VBZ H8C1 C8 H8C2 107.900 3.000
VBZ H8C1 C8 C4 109.470 3.000
VBZ H8C2 C8 C4 109.470 3.000
VBZ C8 C4 O4 109.470 3.000
VBZ C8 C4 C3 111.000 3.000
VBZ C8 C4 C5 111.000 3.000
VBZ O4 C4 C3 109.470 3.000
VBZ O4 C4 C5 109.470 3.000
VBZ C3 C4 C5 111.000 3.000
VBZ C4 O4 H4 109.470 3.000
VBZ C4 C3 H3 108.340 3.000
VBZ C4 C3 O3 109.470 3.000
VBZ C4 C3 C2 111.000 3.000
VBZ H3 C3 O3 109.470 3.000
VBZ H3 C3 C2 108.340 3.000
VBZ O3 C3 C2 109.470 3.000
VBZ C3 O3 HB 109.470 3.000
VBZ N1 C9 H9C1 109.470 3.000
VBZ N1 C9 H9C2 109.470 3.000
VBZ N1 C9 C10 109.500 3.000
VBZ H9C1 C9 H9C2 107.900 3.000
VBZ H9C1 C9 C10 109.470 3.000
VBZ H9C2 C9 C10 109.470 3.000
VBZ C9 C10 C15 120.000 3.000
VBZ C9 C10 C11 120.000 3.000
VBZ C15 C10 C11 120.000 3.000
VBZ C10 C15 H15 120.000 3.000
VBZ C10 C15 C14 120.000 3.000
VBZ H15 C15 C14 120.000 3.000
VBZ C15 C14 H14 120.000 3.000
VBZ C15 C14 C13 120.000 3.000
VBZ H14 C14 C13 120.000 3.000
VBZ C14 C13 H13 120.000 3.000
VBZ C14 C13 C12 120.000 3.000
VBZ H13 C13 C12 120.000 3.000
VBZ C13 C12 H12 120.000 3.000
VBZ C13 C12 C11 120.000 3.000
VBZ H12 C12 C11 120.000 3.000
VBZ C12 C11 H11 120.000 3.000
VBZ C12 C11 C10 120.000 3.000
VBZ 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
VBZ var_1 H6 O6 C6 C5 117.984 20.000 1
VBZ var_2 O6 C6 C5 C7 -57.454 20.000 3
VBZ var_3 C6 C5 C7 C1 150.000 20.000 3
VBZ var_4 C5 C7 C1 N1 -60.000 20.000 3
VBZ var_5 C7 C1 C2 O2 150.000 20.000 3
VBZ var_6 C1 C2 C3 C4 30.000 20.000 3
VBZ var_7 C1 C2 O2 H2 -18.451 20.000 1
VBZ var_8 C7 C1 N1 C9 -63.701 20.000 1
VBZ var_9 C1 N1 C8 C4 4.254 20.000 1
VBZ var_10 N1 C8 C4 C3 59.872 20.000 1
VBZ var_11 C8 C4 C5 C6 -90.000 20.000 1
VBZ var_12 C8 C4 O4 H4 -119.446 20.000 1
VBZ var_13 C8 C4 C3 O3 30.000 20.000 1
VBZ var_14 C4 C3 O3 HB -45.546 20.000 1
VBZ var_15 C1 N1 C9 C10 172.850 20.000 1
VBZ var_16 N1 C9 C10 C15 -121.475 20.000 2
VBZ CONST_1 C9 C10 C11 C12 180.000 0.000 0
VBZ CONST_2 C9 C10 C15 C14 180.000 0.000 0
VBZ CONST_3 C10 C15 C14 C13 0.000 0.000 0
VBZ CONST_4 C15 C14 C13 C12 0.000 0.000 0
VBZ CONST_5 C14 C13 C12 C11 0.000 0.000 0
VBZ CONST_6 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
VBZ chir_01 C2 O2 C3 C1 negativ
VBZ chir_02 C3 C2 O3 C4 negativ
VBZ chir_03 C4 C3 O4 C5 positiv
VBZ chir_04 C5 C4 C6 C7 negativ
VBZ chir_05 N1 C8 C1 C9 negativ
VBZ chir_06 C1 C2 C7 N1 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
VBZ plan-1 C10 0.020
VBZ plan-1 C9 0.020
VBZ plan-1 C11 0.020
VBZ plan-1 C15 0.020
VBZ plan-1 C12 0.020
VBZ plan-1 C14 0.020
VBZ plan-1 C13 0.020
VBZ plan-1 H11 0.020
VBZ plan-1 H12 0.020
VBZ plan-1 H15 0.020
VBZ plan-1 H14 0.020
VBZ plan-1 H13 0.020
# ------------------------------------------------------
|
