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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
LOC LOC 'N-[(7S)-1,2,3,10-tetramethoxy-9-oxo-' non-polymer 54 29 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LOC
#
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
LOC O5 O O 0.000 0.000 0.000 0.000
LOC C16 C C 0.000 -1.166 -0.363 -0.072
LOC C15 C C1 0.000 -2.093 0.635 -0.180
LOC H15 H H 0.000 -1.670 1.624 -0.125
LOC C17 C C 0.000 -1.374 -1.738 -0.031
LOC O6 O O2 0.000 -0.286 -2.525 0.155
LOC C18 C CH3 0.000 -0.506 -3.935 0.196
LOC H18B H H 0.000 -0.933 -4.253 -0.720
LOC H18A H H 0.000 0.416 -4.433 0.346
LOC H18 H H 0.000 -1.166 -4.168 0.991
LOC C19 C C1 0.000 -2.577 -2.357 -0.164
LOC H19 H H 0.000 -2.556 -3.432 -0.101
LOC C20 C C1 0.000 -3.791 -1.810 -0.365
LOC H20 H H 0.000 -4.581 -2.535 -0.460
LOC C21 C C 0.000 -4.220 -0.512 -0.471
LOC C14 C C 0.000 -3.428 0.631 -0.342
LOC C22 C CR6 0.000 -5.671 -0.305 -0.757
LOC C1 C CR6 0.000 -6.629 -0.974 0.010
LOC O1 O O2 0.000 -6.244 -1.826 0.996
LOC C2 C CH3 0.000 -6.176 -1.296 2.321
LOC H2B H H 0.000 -7.146 -1.015 2.640
LOC H2A H H 0.000 -5.789 -2.031 2.977
LOC H2 H H 0.000 -5.543 -0.447 2.330
LOC C3 C CR6 0.000 -7.978 -0.760 -0.245
LOC O2 O O2 0.000 -8.921 -1.403 0.495
LOC C4 C CH3 0.000 -9.372 -2.670 0.012
LOC H4B H H 0.000 -9.871 -2.539 -0.913
LOC H4A H H 0.000 -8.540 -3.313 -0.124
LOC H4 H H 0.000 -10.038 -3.100 0.714
LOC C5 C CR6 0.000 -8.362 0.114 -1.257
LOC O3 O O2 0.000 -9.682 0.326 -1.501
LOC C6 C CH3 0.000 -10.009 1.236 -2.553
LOC H6B H H 0.000 -11.062 1.312 -2.640
LOC H6A H H 0.000 -9.604 2.190 -2.336
LOC H6 H H 0.000 -9.605 0.881 -3.466
LOC C7 C CR16 0.000 -7.403 0.771 -2.019
LOC H7 H H 0.000 -7.709 1.449 -2.805
LOC C8 C CR6 0.000 -6.063 0.559 -1.773
LOC C9 C CH2 0.000 -5.021 1.262 -2.606
LOC H9 H H 0.000 -5.487 1.654 -3.513
LOC H9A H H 0.000 -4.237 0.553 -2.878
LOC C10 C CH2 0.000 -4.414 2.412 -1.807
LOC H10 H H 0.000 -5.126 3.240 -1.793
LOC H10A H H 0.000 -3.495 2.732 -2.301
LOC C11 C CH1 0.000 -4.104 1.985 -0.386
LOC H11 H H 0.000 -5.042 1.936 0.186
LOC N1 N NH1 0.000 -3.222 2.979 0.229
LOC HN1 H H 0.000 -2.604 3.532 -0.348
LOC C12 C C 0.000 -3.234 3.156 1.566
LOC O4 O O 0.000 -3.975 2.491 2.258
LOC C13 C CH3 0.000 -2.323 4.175 2.199
LOC H13B H H 0.000 -1.315 3.935 1.979
LOC H13A H H 0.000 -2.547 5.138 1.817
LOC H13 H H 0.000 -2.463 4.173 3.249
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
LOC O5 n/a C16 START
LOC C16 O5 C17 .
LOC C15 C16 H15 .
LOC H15 C15 . .
LOC C17 C16 C19 .
LOC O6 C17 C18 .
LOC C18 O6 H18 .
LOC H18B C18 . .
LOC H18A C18 . .
LOC H18 C18 . .
LOC C19 C17 C20 .
LOC H19 C19 . .
LOC C20 C19 C21 .
LOC H20 C20 . .
LOC C21 C20 C22 .
LOC C14 C21 . .
LOC C22 C21 C8 .
LOC C1 C22 C3 .
LOC O1 C1 C2 .
LOC C2 O1 H2 .
LOC H2B C2 . .
LOC H2A C2 . .
LOC H2 C2 . .
LOC C3 C1 C5 .
LOC O2 C3 C4 .
LOC C4 O2 H4 .
LOC H4B C4 . .
LOC H4A C4 . .
LOC H4 C4 . .
LOC C5 C3 C7 .
LOC O3 C5 C6 .
LOC C6 O3 H6 .
LOC H6B C6 . .
LOC H6A C6 . .
LOC H6 C6 . .
LOC C7 C5 H7 .
LOC H7 C7 . .
LOC C8 C22 C9 .
LOC C9 C8 C10 .
LOC H9 C9 . .
LOC H9A C9 . .
LOC C10 C9 C11 .
LOC H10 C10 . .
LOC H10A C10 . .
LOC C11 C10 N1 .
LOC H11 C11 . .
LOC N1 C11 C12 .
LOC HN1 N1 . .
LOC C12 N1 C13 .
LOC O4 C12 . .
LOC C13 C12 H13 .
LOC H13B C13 . .
LOC H13A C13 . .
LOC H13 C13 . END
LOC C11 C14 . ADD
LOC C14 C15 . ADD
LOC C8 C7 . 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
LOC O4 C12 double 1.220 0.020
LOC C13 C12 single 1.500 0.020
LOC C12 N1 single 1.330 0.020
LOC N1 C11 single 1.450 0.020
LOC C11 C14 single 1.500 0.020
LOC C11 C10 single 1.524 0.020
LOC C14 C15 double 1.340 0.020
LOC C14 C21 single 1.460 0.020
LOC C15 C16 single 1.475 0.020
LOC C10 C9 single 1.524 0.020
LOC C9 C8 single 1.511 0.020
LOC C8 C7 double 1.390 0.020
LOC C8 C22 single 1.487 0.020
LOC C7 C5 single 1.390 0.020
LOC C5 C3 double 1.487 0.020
LOC O3 C5 single 1.370 0.020
LOC C3 C1 single 1.487 0.020
LOC O2 C3 single 1.370 0.020
LOC O1 C1 single 1.370 0.020
LOC C1 C22 double 1.487 0.020
LOC C2 O1 single 1.426 0.020
LOC C4 O2 single 1.426 0.020
LOC C6 O3 single 1.426 0.020
LOC C22 C21 single 1.500 0.020
LOC C21 C20 double 1.340 0.020
LOC C20 C19 single 1.460 0.020
LOC C19 C17 double 1.340 0.020
LOC C17 C16 single 1.460 0.020
LOC O6 C17 single 1.454 0.020
LOC C16 O5 double 1.220 0.020
LOC C18 O6 single 1.426 0.020
LOC H13 C13 single 1.059 0.020
LOC H13A C13 single 1.059 0.020
LOC H13B C13 single 1.059 0.020
LOC HN1 N1 single 1.010 0.020
LOC H11 C11 single 1.099 0.020
LOC H15 C15 single 1.077 0.020
LOC H10 C10 single 1.092 0.020
LOC H10A C10 single 1.092 0.020
LOC H9 C9 single 1.092 0.020
LOC H9A C9 single 1.092 0.020
LOC H7 C7 single 1.083 0.020
LOC H2 C2 single 1.059 0.020
LOC H2A C2 single 1.059 0.020
LOC H2B C2 single 1.059 0.020
LOC H4 C4 single 1.059 0.020
LOC H4A C4 single 1.059 0.020
LOC H4B C4 single 1.059 0.020
LOC H6 C6 single 1.059 0.020
LOC H6A C6 single 1.059 0.020
LOC H6B C6 single 1.059 0.020
LOC H20 C20 single 1.077 0.020
LOC H19 C19 single 1.077 0.020
LOC H18 C18 single 1.059 0.020
LOC H18A C18 single 1.059 0.020
LOC H18B C18 single 1.059 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
LOC O5 C16 C15 120.500 3.000
LOC O5 C16 C17 120.500 3.000
LOC C15 C16 C17 120.000 3.000
LOC C16 C15 H15 120.000 3.000
LOC C16 C15 C14 120.000 3.000
LOC H15 C15 C14 120.000 3.000
LOC C16 C17 O6 120.000 3.000
LOC C16 C17 C19 120.000 3.000
LOC O6 C17 C19 120.000 3.000
LOC C17 O6 C18 120.000 3.000
LOC O6 C18 H18B 109.470 3.000
LOC O6 C18 H18A 109.470 3.000
LOC O6 C18 H18 109.470 3.000
LOC H18B C18 H18A 109.470 3.000
LOC H18B C18 H18 109.470 3.000
LOC H18A C18 H18 109.470 3.000
LOC C17 C19 H19 120.000 3.000
LOC C17 C19 C20 120.000 3.000
LOC H19 C19 C20 120.000 3.000
LOC C19 C20 H20 120.000 3.000
LOC C19 C20 C21 120.000 3.000
LOC H20 C20 C21 120.000 3.000
LOC C20 C21 C14 120.000 3.000
LOC C20 C21 C22 120.000 3.000
LOC C14 C21 C22 120.000 3.000
LOC C21 C14 C11 120.000 3.000
LOC C21 C14 C15 120.000 3.000
LOC C11 C14 C15 120.000 3.000
LOC C21 C22 C1 120.000 3.000
LOC C21 C22 C8 120.000 3.000
LOC C1 C22 C8 120.000 3.000
LOC C22 C1 O1 120.000 3.000
LOC C22 C1 C3 120.000 3.000
LOC O1 C1 C3 120.000 3.000
LOC C1 O1 C2 120.000 3.000
LOC O1 C2 H2B 109.470 3.000
LOC O1 C2 H2A 109.470 3.000
LOC O1 C2 H2 109.470 3.000
LOC H2B C2 H2A 109.470 3.000
LOC H2B C2 H2 109.470 3.000
LOC H2A C2 H2 109.470 3.000
LOC C1 C3 O2 120.000 3.000
LOC C1 C3 C5 120.000 3.000
LOC O2 C3 C5 120.000 3.000
LOC C3 O2 C4 120.000 3.000
LOC O2 C4 H4B 109.470 3.000
LOC O2 C4 H4A 109.470 3.000
LOC O2 C4 H4 109.470 3.000
LOC H4B C4 H4A 109.470 3.000
LOC H4B C4 H4 109.470 3.000
LOC H4A C4 H4 109.470 3.000
LOC C3 C5 O3 120.000 3.000
LOC C3 C5 C7 120.000 3.000
LOC O3 C5 C7 120.000 3.000
LOC C5 O3 C6 120.000 3.000
LOC O3 C6 H6B 109.470 3.000
LOC O3 C6 H6A 109.470 3.000
LOC O3 C6 H6 109.470 3.000
LOC H6B C6 H6A 109.470 3.000
LOC H6B C6 H6 109.470 3.000
LOC H6A C6 H6 109.470 3.000
LOC C5 C7 H7 120.000 3.000
LOC C5 C7 C8 120.000 3.000
LOC H7 C7 C8 120.000 3.000
LOC C22 C8 C9 120.000 3.000
LOC C22 C8 C7 120.000 3.000
LOC C9 C8 C7 120.000 3.000
LOC C8 C9 H9 109.470 3.000
LOC C8 C9 H9A 109.470 3.000
LOC C8 C9 C10 109.470 3.000
LOC H9 C9 H9A 107.900 3.000
LOC H9 C9 C10 109.470 3.000
LOC H9A C9 C10 109.470 3.000
LOC C9 C10 H10 109.470 3.000
LOC C9 C10 H10A 109.470 3.000
LOC C9 C10 C11 111.000 3.000
LOC H10 C10 H10A 107.900 3.000
LOC H10 C10 C11 109.470 3.000
LOC H10A C10 C11 109.470 3.000
LOC C10 C11 H11 108.340 3.000
LOC C10 C11 N1 110.000 3.000
LOC C10 C11 C14 109.470 3.000
LOC H11 C11 N1 108.550 3.000
LOC H11 C11 C14 108.810 3.000
LOC N1 C11 C14 111.600 3.000
LOC C11 N1 HN1 118.500 3.000
LOC C11 N1 C12 121.500 3.000
LOC HN1 N1 C12 120.000 3.000
LOC N1 C12 O4 123.000 3.000
LOC N1 C12 C13 116.500 3.000
LOC O4 C12 C13 123.000 3.000
LOC C12 C13 H13B 109.470 3.000
LOC C12 C13 H13A 109.470 3.000
LOC C12 C13 H13 109.470 3.000
LOC H13B C13 H13A 109.470 3.000
LOC H13B C13 H13 109.470 3.000
LOC H13A C13 H13 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
LOC var_1 O5 C16 C15 C14 176.321 20.000 1
LOC var_2 O5 C16 C17 C19 -176.437 20.000 1
LOC var_3 C16 C17 O6 C18 -179.987 20.000 1
LOC var_4 C17 O6 C18 H18 -59.980 20.000 1
LOC CONST_1 C16 C17 C19 C20 0.405 0.000 0
LOC var_5 C17 C19 C20 C21 -1.486 20.000 1
LOC CONST_2 C19 C20 C21 C22 177.390 0.000 0
LOC var_6 C20 C21 C14 C11 -175.322 20.000 1
LOC CONST_3 C21 C14 C15 C16 -1.437 0.000 0
LOC var_7 C20 C21 C22 C8 -131.108 20.000 1
LOC CONST_4 C21 C22 C1 C3 180.000 0.000 0
LOC var_8 C22 C1 O1 C2 95.190 20.000 1
LOC var_9 C1 O1 C2 H2 -55.238 20.000 1
LOC CONST_5 C22 C1 C3 C5 0.000 0.000 0
LOC var_10 C1 C3 O2 C4 -90.256 20.000 1
LOC var_11 C3 O2 C4 H4 175.233 20.000 1
LOC CONST_6 C1 C3 C5 C7 0.000 0.000 0
LOC var_12 C3 C5 O3 C6 179.966 20.000 1
LOC var_13 C5 O3 C6 H6 60.005 20.000 1
LOC CONST_7 C3 C5 C7 C8 0.000 0.000 0
LOC CONST_8 C21 C22 C8 C9 0.000 0.000 0
LOC CONST_9 C22 C8 C7 C5 0.000 0.000 0
LOC var_14 C22 C8 C9 C10 -76.207 20.000 2
LOC var_15 C8 C9 C10 C11 44.253 20.000 3
LOC var_16 C9 C10 C11 N1 165.399 20.000 3
LOC var_17 C10 C11 C14 C21 -79.501 20.000 3
LOC var_18 C10 C11 N1 C12 152.702 20.000 3
LOC CONST_10 C11 N1 C12 C13 180.000 0.000 0
LOC var_19 N1 C12 C13 H13 -179.657 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
LOC chir_01 C11 N1 C14 C10 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
LOC plan-1 C12 0.020
LOC plan-1 O4 0.020
LOC plan-1 C13 0.020
LOC plan-1 N1 0.020
LOC plan-1 HN1 0.020
LOC plan-2 N1 0.020
LOC plan-2 C12 0.020
LOC plan-2 C11 0.020
LOC plan-2 HN1 0.020
LOC plan-3 C14 0.020
LOC plan-3 C11 0.020
LOC plan-3 C15 0.020
LOC plan-3 C21 0.020
LOC plan-3 C16 0.020
LOC plan-3 H15 0.020
LOC plan-4 C8 0.020
LOC plan-4 C9 0.020
LOC plan-4 C7 0.020
LOC plan-4 C22 0.020
LOC plan-4 C5 0.020
LOC plan-4 C3 0.020
LOC plan-4 C1 0.020
LOC plan-4 H7 0.020
LOC plan-4 O3 0.020
LOC plan-4 O2 0.020
LOC plan-4 O1 0.020
LOC plan-4 C21 0.020
LOC plan-5 C21 0.020
LOC plan-5 C14 0.020
LOC plan-5 C22 0.020
LOC plan-5 C20 0.020
LOC plan-5 C19 0.020
LOC plan-5 H20 0.020
LOC plan-5 H19 0.020
LOC plan-6 C19 0.020
LOC plan-6 C20 0.020
LOC plan-6 C17 0.020
LOC plan-6 H19 0.020
LOC plan-6 C16 0.020
LOC plan-6 O6 0.020
LOC plan-6 H20 0.020
LOC plan-7 C16 0.020
LOC plan-7 C15 0.020
LOC plan-7 C17 0.020
LOC plan-7 O5 0.020
LOC plan-7 H15 0.020
# ------------------------------------------------------
|
