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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
TDC TDC '5A,6-ANHYDROTETRACYCLINE ' non-polymer 53 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_TDC
#
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
TDC O21 O O 0.000 0.000 0.000 0.000
TDC C21 C C 0.000 0.269 0.466 -1.112
TDC N21 N NH2 0.000 -0.581 1.393 -1.562
TDC H212 H H 0.000 -1.377 1.666 -1.001
TDC H211 H H 0.000 -0.430 1.823 -2.464
TDC C2 C C 0.000 1.388 0.085 -1.816
TDC C1 C C 0.000 1.643 0.648 -3.055
TDC O1 O O 0.000 1.027 1.644 -3.492
TDC C3 C C 0.000 2.250 -0.874 -1.333
TDC O3 O OH1 0.000 1.899 -1.720 -0.464
TDC H3 H H 0.000 2.507 -1.666 0.280
TDC C4 C CH1 0.000 3.686 -0.974 -1.799
TDC H4 H H 0.000 4.279 -0.502 -1.003
TDC N4 N NT 0.000 4.171 -2.402 -1.857
TDC C42 C CH3 0.000 5.647 -2.454 -1.982
TDC H423 H H 0.000 6.076 -1.612 -1.501
TDC H422 H H 0.000 6.012 -3.340 -1.529
TDC H421 H H 0.000 5.919 -2.448 -3.007
TDC C43 C CH3 0.000 3.497 -3.277 -2.842
TDC H433 H H 0.000 2.451 -3.116 -2.803
TDC H432 H H 0.000 3.851 -3.055 -3.816
TDC H431 H H 0.000 3.705 -4.292 -2.616
TDC C41 C CH1 0.000 3.962 -0.134 -3.060
TDC H41 H H 0.000 4.756 -0.614 -3.649
TDC C1C C CT 0.000 2.723 0.014 -3.917
TDC O1C O OH1 0.000 2.157 -1.207 -4.402
TDC H1C H H 0.000 2.579 -1.956 -3.959
TDC C12 C C 0.000 3.096 0.801 -5.156
TDC O12 O O 0.000 2.420 0.604 -6.151
TDC C5 C CH2 0.000 4.413 1.280 -2.662
TDC H5C1 H H 0.000 5.313 1.180 -2.052
TDC H5C2 H H 0.000 3.616 1.724 -2.062
TDC C51 C CR6 0.000 4.707 2.174 -3.862
TDC C1B C CR6 0.000 4.107 1.909 -5.088
TDC C6 C CR6 0.000 5.598 3.248 -3.746
TDC C62 C CH3 0.000 6.265 3.560 -2.416
TDC H623 H H 0.000 6.057 4.562 -2.139
TDC H622 H H 0.000 5.894 2.906 -1.669
TDC H621 H H 0.000 7.314 3.432 -2.505
TDC C61 C CR66 0.000 5.848 4.077 -4.858
TDC C1A C CR66 0.000 5.261 3.785 -6.093
TDC C11 C CR6 0.000 4.383 2.698 -6.212
TDC O11 O OH1 0.000 3.825 2.432 -7.342
TDC H11 H H 0.000 2.876 2.553 -7.249
TDC C7 C CR16 0.000 6.755 5.147 -4.754
TDC H7 H H 0.000 7.254 5.349 -3.814
TDC C8 C CR16 0.000 7.005 5.947 -5.869
TDC H8 H H 0.000 7.675 6.794 -5.785
TDC C9 C CR16 0.000 6.396 5.661 -7.094
TDC H9 H H 0.000 6.602 6.282 -7.957
TDC C10 C CR6 0.000 5.528 4.584 -7.209
TDC O10 O OH1 0.000 4.946 4.305 -8.414
TDC H10 H H 0.000 3.988 4.424 -8.346
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
TDC O21 n/a C21 START
TDC C21 O21 C2 .
TDC N21 C21 H211 .
TDC H212 N21 . .
TDC H211 N21 . .
TDC C2 C21 C3 .
TDC C1 C2 O1 .
TDC O1 C1 . .
TDC C3 C2 C4 .
TDC O3 C3 H3 .
TDC H3 O3 . .
TDC C4 C3 C41 .
TDC H4 C4 . .
TDC N4 C4 C43 .
TDC C42 N4 H421 .
TDC H423 C42 . .
TDC H422 C42 . .
TDC H421 C42 . .
TDC C43 N4 H431 .
TDC H433 C43 . .
TDC H432 C43 . .
TDC H431 C43 . .
TDC C41 C4 C5 .
TDC H41 C41 . .
TDC C1C C41 C12 .
TDC O1C C1C H1C .
TDC H1C O1C . .
TDC C12 C1C O12 .
TDC O12 C12 . .
TDC C5 C41 C51 .
TDC H5C1 C5 . .
TDC H5C2 C5 . .
TDC C51 C5 C6 .
TDC C1B C51 . .
TDC C6 C51 C61 .
TDC C62 C6 H621 .
TDC H623 C62 . .
TDC H622 C62 . .
TDC H621 C62 . .
TDC C61 C6 C7 .
TDC C1A C61 C11 .
TDC C11 C1A O11 .
TDC O11 C11 H11 .
TDC H11 O11 . .
TDC C7 C61 C8 .
TDC H7 C7 . .
TDC C8 C7 C9 .
TDC H8 C8 . .
TDC C9 C8 C10 .
TDC H9 C9 . .
TDC C10 C9 O10 .
TDC O10 C10 H10 .
TDC H10 O10 . END
TDC C12 C1B . ADD
TDC C1B C11 . ADD
TDC C1A C10 . ADD
TDC C1C C1 . 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
TDC O12 C12 double 1.220 0.020
TDC C12 C1B single 1.500 0.020
TDC C12 C1C single 1.507 0.020
TDC C1B C11 single 1.487 0.020
TDC C1B C51 double 1.487 0.020
TDC O11 C11 single 1.362 0.020
TDC C11 C1A double 1.490 0.020
TDC C1A C10 single 1.490 0.020
TDC C1A C61 single 1.490 0.020
TDC O10 C10 single 1.362 0.020
TDC C10 C9 double 1.390 0.020
TDC C9 C8 single 1.390 0.020
TDC C8 C7 double 1.390 0.020
TDC C7 C61 single 1.390 0.020
TDC C61 C6 double 1.490 0.020
TDC C62 C6 single 1.506 0.020
TDC C6 C51 single 1.487 0.020
TDC C51 C5 single 1.511 0.020
TDC C5 C41 single 1.524 0.020
TDC C1C C1 single 1.507 0.020
TDC O1C C1C single 1.432 0.020
TDC C1C C41 single 1.524 0.020
TDC O1 C1 double 1.220 0.020
TDC C1 C2 single 1.460 0.020
TDC C41 C4 single 1.524 0.020
TDC N4 C4 single 1.469 0.020
TDC C4 C3 single 1.500 0.020
TDC C43 N4 single 1.469 0.020
TDC C42 N4 single 1.469 0.020
TDC O3 C3 single 1.330 0.020
TDC C3 C2 double 1.330 0.020
TDC C2 C21 single 1.460 0.020
TDC C21 O21 double 1.220 0.020
TDC N21 C21 single 1.332 0.020
TDC H11 O11 single 0.967 0.020
TDC H10 O10 single 0.967 0.020
TDC H9 C9 single 1.083 0.020
TDC H8 C8 single 1.083 0.020
TDC H7 C7 single 1.083 0.020
TDC H621 C62 single 1.059 0.020
TDC H622 C62 single 1.059 0.020
TDC H623 C62 single 1.059 0.020
TDC H5C1 C5 single 1.092 0.020
TDC H5C2 C5 single 1.092 0.020
TDC H41 C41 single 1.099 0.020
TDC H1C O1C single 0.967 0.020
TDC H4 C4 single 1.099 0.020
TDC H431 C43 single 1.059 0.020
TDC H432 C43 single 1.059 0.020
TDC H433 C43 single 1.059 0.020
TDC H421 C42 single 1.059 0.020
TDC H422 C42 single 1.059 0.020
TDC H423 C42 single 1.059 0.020
TDC H3 O3 single 0.967 0.020
TDC H211 N21 single 1.010 0.020
TDC H212 N21 single 1.010 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
TDC O21 C21 N21 123.000 3.000
TDC O21 C21 C2 120.500 3.000
TDC N21 C21 C2 120.000 3.000
TDC C21 N21 H212 120.000 3.000
TDC C21 N21 H211 120.000 3.000
TDC H212 N21 H211 120.000 3.000
TDC C21 C2 C1 120.000 3.000
TDC C21 C2 C3 120.000 3.000
TDC C1 C2 C3 120.000 3.000
TDC C2 C1 O1 120.500 3.000
TDC C2 C1 C1C 120.000 3.000
TDC O1 C1 C1C 120.500 3.000
TDC C2 C3 O3 120.000 3.000
TDC C2 C3 C4 120.000 3.000
TDC O3 C3 C4 120.000 3.000
TDC C3 O3 H3 109.470 3.000
TDC C3 C4 H4 108.810 3.000
TDC C3 C4 N4 109.500 3.000
TDC C3 C4 C41 109.470 3.000
TDC H4 C4 N4 109.500 3.000
TDC H4 C4 C41 108.340 3.000
TDC N4 C4 C41 109.500 3.000
TDC C4 N4 C42 109.470 3.000
TDC C4 N4 C43 109.470 3.000
TDC C42 N4 C43 109.470 3.000
TDC N4 C42 H423 109.470 3.000
TDC N4 C42 H422 109.470 3.000
TDC N4 C42 H421 109.470 3.000
TDC H423 C42 H422 109.470 3.000
TDC H423 C42 H421 109.470 3.000
TDC H422 C42 H421 109.470 3.000
TDC N4 C43 H433 109.470 3.000
TDC N4 C43 H432 109.470 3.000
TDC N4 C43 H431 109.470 3.000
TDC H433 C43 H432 109.470 3.000
TDC H433 C43 H431 109.470 3.000
TDC H432 C43 H431 109.470 3.000
TDC C4 C41 H41 108.340 3.000
TDC C4 C41 C1C 111.000 3.000
TDC C4 C41 C5 111.000 3.000
TDC H41 C41 C1C 108.340 3.000
TDC H41 C41 C5 108.340 3.000
TDC C1C C41 C5 111.000 3.000
TDC C41 C1C O1C 109.470 3.000
TDC C41 C1C C12 109.470 3.000
TDC C41 C1C C1 109.470 3.000
TDC O1C C1C C12 109.470 3.000
TDC O1C C1C C1 109.470 3.000
TDC C12 C1C C1 109.500 3.000
TDC C1C O1C H1C 109.470 3.000
TDC C1C C12 O12 120.500 3.000
TDC C1C C12 C1B 120.000 3.000
TDC O12 C12 C1B 120.500 3.000
TDC C41 C5 H5C1 109.470 3.000
TDC C41 C5 H5C2 109.470 3.000
TDC C41 C5 C51 109.470 3.000
TDC H5C1 C5 H5C2 107.900 3.000
TDC H5C1 C5 C51 109.470 3.000
TDC H5C2 C5 C51 109.470 3.000
TDC C5 C51 C1B 120.000 3.000
TDC C5 C51 C6 120.000 3.000
TDC C1B C51 C6 120.000 3.000
TDC C51 C1B C12 120.000 3.000
TDC C51 C1B C11 120.000 3.000
TDC C12 C1B C11 120.000 3.000
TDC C51 C6 C62 120.000 3.000
TDC C51 C6 C61 120.000 3.000
TDC C62 C6 C61 120.000 3.000
TDC C6 C62 H623 109.470 3.000
TDC C6 C62 H622 109.470 3.000
TDC C6 C62 H621 109.470 3.000
TDC H623 C62 H622 109.470 3.000
TDC H623 C62 H621 109.470 3.000
TDC H622 C62 H621 109.470 3.000
TDC C6 C61 C1A 120.000 3.000
TDC C6 C61 C7 120.000 3.000
TDC C1A C61 C7 120.000 3.000
TDC C61 C1A C11 120.000 3.000
TDC C61 C1A C10 120.000 3.000
TDC C11 C1A C10 120.000 3.000
TDC C1A C11 O11 120.000 3.000
TDC C1A C11 C1B 120.000 3.000
TDC O11 C11 C1B 120.000 3.000
TDC C11 O11 H11 109.470 3.000
TDC C61 C7 H7 120.000 3.000
TDC C61 C7 C8 120.000 3.000
TDC H7 C7 C8 120.000 3.000
TDC C7 C8 H8 120.000 3.000
TDC C7 C8 C9 120.000 3.000
TDC H8 C8 C9 120.000 3.000
TDC C8 C9 H9 120.000 3.000
TDC C8 C9 C10 120.000 3.000
TDC H9 C9 C10 120.000 3.000
TDC C9 C10 O10 120.000 3.000
TDC C9 C10 C1A 120.000 3.000
TDC O10 C10 C1A 120.000 3.000
TDC C10 O10 H10 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
TDC CONST_1 O21 C21 N21 H211 180.000 0.000 0
TDC var_1 O21 C21 C2 C3 2.111 20.000 1
TDC var_2 C21 C2 C1 O1 0.000 20.000 1
TDC var_3 C21 C2 C3 C4 -150.000 20.000 1
TDC var_4 C2 C3 O3 H3 -124.774 20.000 1
TDC var_5 C2 C3 C4 C41 0.000 20.000 3
TDC var_6 C3 C4 N4 C43 64.695 20.000 1
TDC var_7 C4 N4 C42 H421 -89.634 20.000 1
TDC var_8 C4 N4 C43 H431 -163.860 20.000 1
TDC var_9 C3 C4 C41 C5 90.000 20.000 3
TDC var_10 C4 C41 C1C C12 180.000 20.000 1
TDC var_11 C41 C1C C1 C2 -60.000 20.000 1
TDC var_12 C41 C1C O1C H1C 10.376 20.000 1
TDC var_13 C41 C1C C12 O12 150.000 20.000 1
TDC var_14 C1C C12 C1B C51 0.000 20.000 1
TDC var_15 C4 C41 C5 C51 180.000 20.000 3
TDC var_16 C41 C5 C51 C6 -150.000 20.000 2
TDC CONST_2 C5 C51 C1B C12 0.000 0.000 0
TDC CONST_3 C51 C1B C11 C1A 0.000 0.000 0
TDC CONST_4 C5 C51 C6 C61 180.000 0.000 0
TDC var_17 C51 C6 C62 H621 116.242 20.000 1
TDC CONST_5 C51 C6 C61 C7 180.000 0.000 0
TDC CONST_6 C6 C61 C1A C11 0.000 0.000 0
TDC CONST_7 C61 C1A C10 C9 0.000 0.000 0
TDC CONST_8 C61 C1A C11 O11 180.000 0.000 0
TDC var_18 C1A C11 O11 H11 -115.425 20.000 1
TDC CONST_9 C6 C61 C7 C8 180.000 0.000 0
TDC CONST_10 C61 C7 C8 C9 0.000 0.000 0
TDC CONST_11 C7 C8 C9 C10 0.000 0.000 0
TDC CONST_12 C8 C9 C10 O10 180.000 0.000 0
TDC var_19 C9 C10 O10 H10 -115.468 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
TDC chir_01 C1C C12 C1 O1C negativ
TDC chir_02 C41 C5 C1C C4 positiv
TDC chir_03 C4 C41 N4 C3 positiv
TDC chir_04 N4 C4 C43 C42 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
TDC plan-1 C12 0.020
TDC plan-1 O12 0.020
TDC plan-1 C1B 0.020
TDC plan-1 C1C 0.020
TDC plan-2 C1B 0.020
TDC plan-2 C12 0.020
TDC plan-2 C11 0.020
TDC plan-2 C51 0.020
TDC plan-2 C6 0.020
TDC plan-2 O11 0.020
TDC plan-2 C1A 0.020
TDC plan-2 C10 0.020
TDC plan-2 C61 0.020
TDC plan-2 C9 0.020
TDC plan-2 C8 0.020
TDC plan-2 C7 0.020
TDC plan-2 O10 0.020
TDC plan-2 H9 0.020
TDC plan-2 H8 0.020
TDC plan-2 H7 0.020
TDC plan-2 C62 0.020
TDC plan-2 C5 0.020
TDC plan-3 C1 0.020
TDC plan-3 C1C 0.020
TDC plan-3 O1 0.020
TDC plan-3 C2 0.020
TDC plan-4 C3 0.020
TDC plan-4 C4 0.020
TDC plan-4 O3 0.020
TDC plan-4 C2 0.020
TDC plan-5 C2 0.020
TDC plan-5 C1 0.020
TDC plan-5 C3 0.020
TDC plan-5 C21 0.020
TDC plan-6 C21 0.020
TDC plan-6 C2 0.020
TDC plan-6 O21 0.020
TDC plan-6 N21 0.020
TDC plan-6 H212 0.020
TDC plan-6 H211 0.020
TDC plan-7 N21 0.020
TDC plan-7 C21 0.020
TDC plan-7 H211 0.020
TDC plan-7 H212 0.020
# ------------------------------------------------------
|
