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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
MVB MVB '"(1S,7S,8S,8AR)-1,2,3,7,8,8A-HEXAHYD' non-polymer 48 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MVB
#
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
MVB O2 O O -0.500 0.000 0.000 0.000
MVB C1 C C 0.000 -0.924 0.769 0.346
MVB C10 C CH2 0.000 -0.657 2.228 0.645
MVB H101 H H 0.000 0.343 2.502 0.302
MVB H102 H H 0.000 -0.735 2.409 1.719
MVB C9 C CH1 0.000 -1.702 3.073 -0.095
MVB H9 H H 0.000 -1.552 2.975 -1.179
MVB O1 O OH1 0.000 -1.566 4.444 0.285
MVB HO1 H H 0.000 -0.682 4.757 0.051
MVB C8 C CH2 0.000 -3.102 2.575 0.275
MVB H81 H H 0.000 -3.852 3.185 -0.233
MVB H82 H H 0.000 -3.243 2.654 1.355
MVB C7 C CH1 0.000 -3.254 1.113 -0.155
MVB H7 H H 0.000 -3.186 1.051 -1.251
MVB O3 O O2 -0.500 -2.100 0.358 0.455
MVB C12 C CH2 0.000 -4.617 0.584 0.293
MVB H121 H H 0.000 -5.404 1.233 -0.096
MVB H122 H H 0.000 -4.661 0.574 1.384
MVB C13 C CH2 0.000 -4.814 -0.836 -0.240
MVB H131 H H 0.000 -4.025 -1.483 0.150
MVB H132 H H 0.000 -4.768 -0.824 -1.331
MVB C14 C CH1 0.000 -6.177 -1.365 0.209
MVB H14 H H 0.000 -6.117 -1.698 1.255
MVB C19 C CH1 0.000 -6.591 -2.537 -0.680
MVB H19 H H 0.000 -6.770 -2.133 -1.686
MVB C20 C CH1 0.000 -5.500 -3.572 -0.804
MVB H20 H H 0.000 -5.450 -3.916 -1.846
MVB O5 O OH1 0.000 -4.251 -2.973 -0.452
MVB HO5 H H 0.000 -3.540 -3.620 -0.566
MVB C21 C CH2 0.000 -5.746 -4.776 0.104
MVB H211 H H 0.000 -5.761 -4.459 1.149
MVB H212 H H 0.000 -4.959 -5.519 -0.038
MVB C22 C CH2 0.000 -7.104 -5.390 -0.265
MVB H221 H H 0.000 -7.303 -6.270 0.349
MVB H222 H H 0.000 -7.120 -5.672 -1.320
MVB C23 C C1 0.000 -8.161 -4.347 -0.007
MVB H23 H H 0.000 -9.141 -4.652 0.318
MVB C18 C C 0.000 -7.902 -3.064 -0.176
MVB C17 C C1 0.000 -8.946 -2.063 0.144
MVB H17 H H 0.000 -9.969 -2.371 0.276
MVB C16 C C1 0.000 -8.615 -0.789 0.265
MVB H16 H H 0.000 -9.394 -0.088 0.511
MVB C15 C CH1 0.000 -7.226 -0.259 0.083
MVB H15 H H 0.000 -7.032 0.507 0.846
MVB C11 C CH3 0.000 -7.113 0.379 -1.304
MVB H113 H H 0.000 -6.138 0.774 -1.434
MVB H112 H H 0.000 -7.298 -0.353 -2.047
MVB H111 H H 0.000 -7.824 1.160 -1.394
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
MVB O2 n/a C1 START
MVB C1 O2 C10 .
MVB C10 C1 C9 .
MVB H101 C10 . .
MVB H102 C10 . .
MVB C9 C10 C8 .
MVB H9 C9 . .
MVB O1 C9 HO1 .
MVB HO1 O1 . .
MVB C8 C9 C7 .
MVB H81 C8 . .
MVB H82 C8 . .
MVB C7 C8 C12 .
MVB H7 C7 . .
MVB O3 C7 . .
MVB C12 C7 C13 .
MVB H121 C12 . .
MVB H122 C12 . .
MVB C13 C12 C14 .
MVB H131 C13 . .
MVB H132 C13 . .
MVB C14 C13 C19 .
MVB H14 C14 . .
MVB C19 C14 C20 .
MVB H19 C19 . .
MVB C20 C19 C21 .
MVB H20 C20 . .
MVB O5 C20 HO5 .
MVB HO5 O5 . .
MVB C21 C20 C22 .
MVB H211 C21 . .
MVB H212 C21 . .
MVB C22 C21 C23 .
MVB H221 C22 . .
MVB H222 C22 . .
MVB C23 C22 C18 .
MVB H23 C23 . .
MVB C18 C23 C17 .
MVB C17 C18 C16 .
MVB H17 C17 . .
MVB C16 C17 C15 .
MVB H16 C16 . .
MVB C15 C16 C11 .
MVB H15 C15 . .
MVB C11 C15 H111 .
MVB H113 C11 . .
MVB H112 C11 . .
MVB H111 C11 . END
MVB C1 O3 . ADD
MVB C14 C15 . ADD
MVB C18 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
MVB O1 C9 single 1.432 0.020
MVB HO1 O1 single 0.967 0.020
MVB C1 O2 deloc 1.220 0.020
MVB C1 O3 deloc 1.454 0.020
MVB C10 C1 single 1.510 0.020
MVB O3 C7 single 1.426 0.020
MVB O5 C20 single 1.432 0.020
MVB HO5 O5 single 0.967 0.020
MVB C7 C8 single 1.524 0.020
MVB C12 C7 single 1.524 0.020
MVB H7 C7 single 1.099 0.020
MVB C8 C9 single 1.524 0.020
MVB H81 C8 single 1.092 0.020
MVB H82 C8 single 1.092 0.020
MVB C9 C10 single 1.524 0.020
MVB H9 C9 single 1.099 0.020
MVB H101 C10 single 1.092 0.020
MVB H102 C10 single 1.092 0.020
MVB C11 C15 single 1.524 0.020
MVB H111 C11 single 1.059 0.020
MVB H112 C11 single 1.059 0.020
MVB H113 C11 single 1.059 0.020
MVB C13 C12 single 1.524 0.020
MVB H121 C12 single 1.092 0.020
MVB H122 C12 single 1.092 0.020
MVB C14 C13 single 1.524 0.020
MVB H131 C13 single 1.092 0.020
MVB H132 C13 single 1.092 0.020
MVB C14 C15 single 1.524 0.020
MVB C19 C14 single 1.524 0.020
MVB H14 C14 single 1.099 0.020
MVB C15 C16 single 1.510 0.020
MVB H15 C15 single 1.099 0.020
MVB C16 C17 double 1.330 0.020
MVB H16 C16 single 1.077 0.020
MVB C17 C18 single 1.475 0.020
MVB H17 C17 single 1.077 0.020
MVB C18 C19 single 1.500 0.020
MVB C18 C23 double 1.340 0.020
MVB C20 C19 single 1.524 0.020
MVB H19 C19 single 1.099 0.020
MVB C21 C20 single 1.524 0.020
MVB H20 C20 single 1.099 0.020
MVB C22 C21 single 1.524 0.020
MVB H211 C21 single 1.092 0.020
MVB H212 C21 single 1.092 0.020
MVB C23 C22 single 1.510 0.020
MVB H221 C22 single 1.092 0.020
MVB H222 C22 single 1.092 0.020
MVB H23 C23 single 1.077 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
MVB O2 C1 C10 120.500 3.000
MVB O2 C1 O3 119.000 3.000
MVB C10 C1 O3 120.000 3.000
MVB C1 C10 H101 109.470 3.000
MVB C1 C10 H102 109.470 3.000
MVB C1 C10 C9 109.470 3.000
MVB H101 C10 H102 107.900 3.000
MVB H101 C10 C9 109.470 3.000
MVB H102 C10 C9 109.470 3.000
MVB C10 C9 H9 108.340 3.000
MVB C10 C9 O1 109.470 3.000
MVB C10 C9 C8 109.470 3.000
MVB H9 C9 O1 109.470 3.000
MVB H9 C9 C8 108.340 3.000
MVB O1 C9 C8 109.470 3.000
MVB C9 O1 HO1 109.470 3.000
MVB C9 C8 H81 109.470 3.000
MVB C9 C8 H82 109.470 3.000
MVB C9 C8 C7 111.000 3.000
MVB H81 C8 H82 107.900 3.000
MVB H81 C8 C7 109.470 3.000
MVB H82 C8 C7 109.470 3.000
MVB C8 C7 H7 108.340 3.000
MVB C8 C7 O3 109.470 3.000
MVB C8 C7 C12 109.470 3.000
MVB H7 C7 O3 109.470 3.000
MVB H7 C7 C12 108.340 3.000
MVB O3 C7 C12 109.470 3.000
MVB C7 O3 C1 111.800 3.000
MVB C7 C12 H121 109.470 3.000
MVB C7 C12 H122 109.470 3.000
MVB C7 C12 C13 111.000 3.000
MVB H121 C12 H122 107.900 3.000
MVB H121 C12 C13 109.470 3.000
MVB H122 C12 C13 109.470 3.000
MVB C12 C13 H131 109.470 3.000
MVB C12 C13 H132 109.470 3.000
MVB C12 C13 C14 111.000 3.000
MVB H131 C13 H132 107.900 3.000
MVB H131 C13 C14 109.470 3.000
MVB H132 C13 C14 109.470 3.000
MVB C13 C14 H14 108.340 3.000
MVB C13 C14 C19 111.000 3.000
MVB C13 C14 C15 111.000 3.000
MVB H14 C14 C19 108.340 3.000
MVB H14 C14 C15 108.340 3.000
MVB C19 C14 C15 111.000 3.000
MVB C14 C19 H19 108.340 3.000
MVB C14 C19 C20 111.000 3.000
MVB C14 C19 C18 109.470 3.000
MVB H19 C19 C20 108.340 3.000
MVB H19 C19 C18 108.810 3.000
MVB C20 C19 C18 109.470 3.000
MVB C19 C20 H20 108.340 3.000
MVB C19 C20 O5 109.470 3.000
MVB C19 C20 C21 111.000 3.000
MVB H20 C20 O5 109.470 3.000
MVB H20 C20 C21 108.340 3.000
MVB O5 C20 C21 109.470 3.000
MVB C20 O5 HO5 109.470 3.000
MVB C20 C21 H211 109.470 3.000
MVB C20 C21 H212 109.470 3.000
MVB C20 C21 C22 111.000 3.000
MVB H211 C21 H212 107.900 3.000
MVB H211 C21 C22 109.470 3.000
MVB H212 C21 C22 109.470 3.000
MVB C21 C22 H221 109.470 3.000
MVB C21 C22 H222 109.470 3.000
MVB C21 C22 C23 109.470 3.000
MVB H221 C22 H222 107.900 3.000
MVB H221 C22 C23 109.470 3.000
MVB H222 C22 C23 109.470 3.000
MVB C22 C23 H23 120.000 3.000
MVB C22 C23 C18 120.500 3.000
MVB H23 C23 C18 120.000 3.000
MVB C23 C18 C17 120.000 3.000
MVB C23 C18 C19 120.000 3.000
MVB C17 C18 C19 120.000 3.000
MVB C18 C17 H17 120.000 3.000
MVB C18 C17 C16 120.000 3.000
MVB H17 C17 C16 120.000 3.000
MVB C17 C16 H16 120.000 3.000
MVB C17 C16 C15 120.000 3.000
MVB H16 C16 C15 120.000 3.000
MVB C16 C15 H15 108.810 3.000
MVB C16 C15 C11 109.470 3.000
MVB C16 C15 C14 109.470 3.000
MVB H15 C15 C11 108.340 3.000
MVB H15 C15 C14 108.340 3.000
MVB C11 C15 C14 111.000 3.000
MVB C15 C11 H113 109.470 3.000
MVB C15 C11 H112 109.470 3.000
MVB C15 C11 H111 109.470 3.000
MVB H113 C11 H112 109.470 3.000
MVB H113 C11 H111 109.470 3.000
MVB H112 C11 H111 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
MVB var_1 O2 C1 O3 C7 -120.000 20.000 1
MVB var_2 O2 C1 C10 C9 120.000 20.000 3
MVB var_3 C1 C10 C9 C8 60.000 20.000 3
MVB var_4 C10 C9 O1 HO1 60.295 20.000 1
MVB var_5 C10 C9 C8 C7 -60.000 20.000 3
MVB var_6 C9 C8 C7 C12 180.000 20.000 3
MVB var_7 C8 C7 O3 C1 -60.000 20.000 1
MVB var_8 C8 C7 C12 C13 175.242 20.000 3
MVB var_9 C7 C12 C13 C14 180.000 20.000 3
MVB var_10 C12 C13 C14 C19 160.626 20.000 3
MVB var_11 C13 C14 C15 C16 180.000 20.000 3
MVB var_12 C13 C14 C19 C20 60.000 20.000 3
MVB var_13 C14 C19 C20 C21 90.000 20.000 3
MVB var_14 C19 C20 O5 HO5 -177.525 20.000 1
MVB var_15 C19 C20 C21 C22 60.000 20.000 3
MVB var_16 C20 C21 C22 C23 -60.000 20.000 3
MVB var_17 C21 C22 C23 C18 30.000 20.000 1
MVB var_18 C22 C23 C18 C17 180.000 20.000 1
MVB var_19 C23 C18 C19 C14 -120.000 20.000 3
MVB var_20 C23 C18 C17 C16 180.000 20.000 1
MVB var_21 C18 C17 C16 C15 0.000 20.000 1
MVB var_22 C17 C16 C15 C11 90.000 20.000 1
MVB var_23 C16 C15 C11 H111 58.872 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
MVB chir_01 C7 O3 C8 C12 positiv
MVB chir_02 C9 O1 C8 C10 positiv
MVB chir_03 C14 C13 C15 C19 negativ
MVB chir_04 C15 C11 C14 C16 positiv
MVB chir_05 C19 C14 C18 C20 positiv
MVB chir_06 C20 O5 C19 C21 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
MVB plan-1 C1 0.020
MVB plan-1 O2 0.020
MVB plan-1 O3 0.020
MVB plan-1 C10 0.020
MVB plan-2 C16 0.020
MVB plan-2 C15 0.020
MVB plan-2 C17 0.020
MVB plan-2 H16 0.020
MVB plan-2 H17 0.020
MVB plan-3 C17 0.020
MVB plan-3 C16 0.020
MVB plan-3 C18 0.020
MVB plan-3 H17 0.020
MVB plan-3 H16 0.020
MVB plan-4 C18 0.020
MVB plan-4 C17 0.020
MVB plan-4 C19 0.020
MVB plan-4 C23 0.020
MVB plan-4 H17 0.020
MVB plan-4 H23 0.020
MVB plan-5 C23 0.020
MVB plan-5 C18 0.020
MVB plan-5 C22 0.020
MVB plan-5 H23 0.020
# ------------------------------------------------------
|
