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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
I7T I7T '7-IODOTETRACYCLINE ' non-polymer 52 31 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_I7T
#
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
I7T I7 I I 0.000 0.000 0.000 0.000
I7T C7 C CR6 0.000 -1.064 1.804 0.033
I7T C8 C CR16 0.000 -0.379 3.009 0.033
I7T H8 H H 0.000 0.704 3.012 0.012
I7T C9 C CR16 0.000 -1.069 4.205 0.059
I7T H9 H H 0.000 -0.526 5.143 0.067
I7T C10 C CR6 0.000 -2.455 4.208 0.076
I7T O10 O OH1 0.000 -3.136 5.381 0.111
I7T H10 H H 0.000 -3.285 5.638 1.031
I7T C61 C CR6 0.000 -2.443 1.788 0.056
I7T C1A C CR6 0.000 -3.149 2.992 0.057
I7T C11 C C 0.000 -4.626 2.972 0.065
I7T O11 O O 0.000 -5.258 3.986 0.301
I7T C6 C CH2 0.000 -3.182 0.477 0.098
I7T H61C H H 0.000 -3.411 0.228 1.137
I7T H62C H H 0.000 -2.550 -0.304 -0.331
I7T C5A C CH1 0.000 -4.480 0.580 -0.700
I7T H5A H H 0.000 -4.237 0.737 -1.760
I7T C1B C C 0.000 -5.299 1.744 -0.208
I7T C5 C CH2 0.000 -5.272 -0.721 -0.559
I7T H51C H H 0.000 -5.380 -0.981 0.496
I7T H52C H H 0.000 -4.759 -1.531 -1.082
I7T C41 C CH1 0.000 -6.652 -0.509 -1.176
I7T H41 H H 0.000 -6.514 -0.038 -2.159
I7T C1C C CT 0.000 -7.452 0.456 -0.300
I7T O1C O OH1 0.000 -8.684 0.814 -0.929
I7T H1C H H 0.000 -9.179 1.409 -0.350
I7T C12 C C 0.000 -6.621 1.683 -0.032
I7T O12 O OH1 0.000 -7.250 2.786 0.421
I7T H12 H H 0.000 -7.864 3.111 -0.254
I7T C4 C CH1 0.000 -7.387 -1.819 -1.385
I7T H4 H H 0.000 -6.708 -2.535 -1.869
I7T N4 N NT 0.000 -8.537 -1.583 -2.268
I7T C43 C CH3 0.000 -9.401 -2.769 -2.336
I7T H433 H H 0.000 -10.220 -2.573 -2.977
I7T H432 H H 0.000 -8.846 -3.589 -2.712
I7T H431 H H 0.000 -9.759 -3.001 -1.366
I7T C42 C CH3 0.000 -8.097 -1.177 -3.610
I7T H423 H H 0.000 -8.941 -1.067 -4.240
I7T H422 H H 0.000 -7.581 -0.254 -3.547
I7T H421 H H 0.000 -7.452 -1.915 -4.009
I7T C3 C C 0.000 -7.875 -2.409 -0.097
I7T O3 O OH1 0.000 -8.159 -3.718 -0.052
I7T H3 H H 0.000 -8.412 -3.965 0.850
I7T C2 C C 0.000 -8.043 -1.648 1.040
I7T C1 C C 0.000 -7.713 -0.224 1.031
I7T O1 O O 0.000 -7.648 0.404 2.068
I7T C21 C C 0.000 -8.555 -2.273 2.271
I7T O21 O O 0.000 -9.718 -2.120 2.591
I7T N21 N NH2 0.000 -7.734 -3.013 3.043
I7T H212 H H 0.000 -8.082 -3.445 3.890
I7T H211 H H 0.000 -6.765 -3.142 2.780
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
I7T I7 n/a C7 START
I7T C7 I7 C61 .
I7T C8 C7 C9 .
I7T H8 C8 . .
I7T C9 C8 C10 .
I7T H9 C9 . .
I7T C10 C9 O10 .
I7T O10 C10 H10 .
I7T H10 O10 . .
I7T C61 C7 C6 .
I7T C1A C61 C11 .
I7T C11 C1A O11 .
I7T O11 C11 . .
I7T C6 C61 C5A .
I7T H61C C6 . .
I7T H62C C6 . .
I7T C5A C6 C5 .
I7T H5A C5A . .
I7T C1B C5A . .
I7T C5 C5A C41 .
I7T H51C C5 . .
I7T H52C C5 . .
I7T C41 C5 C4 .
I7T H41 C41 . .
I7T C1C C41 C12 .
I7T O1C C1C H1C .
I7T H1C O1C . .
I7T C12 C1C O12 .
I7T O12 C12 H12 .
I7T H12 O12 . .
I7T C4 C41 C3 .
I7T H4 C4 . .
I7T N4 C4 C42 .
I7T C43 N4 H431 .
I7T H433 C43 . .
I7T H432 C43 . .
I7T H431 C43 . .
I7T C42 N4 H421 .
I7T H423 C42 . .
I7T H422 C42 . .
I7T H421 C42 . .
I7T C3 C4 C2 .
I7T O3 C3 H3 .
I7T H3 O3 . .
I7T C2 C3 C21 .
I7T C1 C2 O1 .
I7T O1 C1 . .
I7T C21 C2 N21 .
I7T O21 C21 . .
I7T N21 C21 H211 .
I7T H212 N21 . .
I7T H211 N21 . END
I7T C12 C1B . ADD
I7T C1B C11 . ADD
I7T C1A C10 . ADD
I7T 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
I7T O12 C12 single 1.330 0.020
I7T C12 C1B double 1.330 0.020
I7T C12 C1C single 1.507 0.020
I7T C1B C11 single 1.460 0.020
I7T C1B C5A single 1.500 0.020
I7T O11 C11 double 1.220 0.020
I7T C11 C1A single 1.500 0.020
I7T C1A C10 single 1.487 0.020
I7T C1A C61 double 1.487 0.020
I7T O10 C10 single 1.362 0.020
I7T C10 C9 double 1.390 0.020
I7T C9 C8 single 1.390 0.020
I7T C8 C7 double 1.390 0.020
I7T C61 C7 single 1.487 0.020
I7T C7 I7 single 2.090 0.020
I7T C6 C61 single 1.511 0.020
I7T C5A C6 single 1.524 0.020
I7T C41 C5 single 1.524 0.020
I7T C5 C5A single 1.524 0.020
I7T C1C C1 single 1.507 0.020
I7T O1C C1C single 1.432 0.020
I7T C1C C41 single 1.524 0.020
I7T O1 C1 double 1.220 0.020
I7T C1 C2 single 1.460 0.020
I7T C4 C41 single 1.524 0.020
I7T N4 C4 single 1.469 0.020
I7T C3 C4 single 1.500 0.020
I7T C43 N4 single 1.469 0.020
I7T C42 N4 single 1.469 0.020
I7T O3 C3 single 1.330 0.020
I7T C2 C3 double 1.330 0.020
I7T C21 C2 single 1.460 0.020
I7T O21 C21 double 1.220 0.020
I7T N21 C21 single 1.332 0.020
I7T H12 O12 single 0.967 0.020
I7T H5A C5A single 1.099 0.020
I7T H10 O10 single 0.967 0.020
I7T H9 C9 single 1.083 0.020
I7T H8 C8 single 1.083 0.020
I7T H61C C6 single 1.092 0.020
I7T H62C C6 single 1.092 0.020
I7T H51C C5 single 1.092 0.020
I7T H52C C5 single 1.092 0.020
I7T H41 C41 single 1.099 0.020
I7T H1C O1C single 0.967 0.020
I7T H4 C4 single 1.099 0.020
I7T H431 C43 single 1.059 0.020
I7T H432 C43 single 1.059 0.020
I7T H433 C43 single 1.059 0.020
I7T H421 C42 single 1.059 0.020
I7T H422 C42 single 1.059 0.020
I7T H423 C42 single 1.059 0.020
I7T H3 O3 single 0.967 0.020
I7T H211 N21 single 1.010 0.020
I7T 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
I7T I7 C7 C8 120.000 3.000
I7T I7 C7 C61 120.000 3.000
I7T C8 C7 C61 120.000 3.000
I7T C7 C8 H8 120.000 3.000
I7T C7 C8 C9 120.000 3.000
I7T H8 C8 C9 120.000 3.000
I7T C8 C9 H9 120.000 3.000
I7T C8 C9 C10 120.000 3.000
I7T H9 C9 C10 120.000 3.000
I7T C9 C10 O10 120.000 3.000
I7T C9 C10 C1A 120.000 3.000
I7T O10 C10 C1A 120.000 3.000
I7T C10 O10 H10 109.470 3.000
I7T C7 C61 C1A 120.000 3.000
I7T C7 C61 C6 120.000 3.000
I7T C1A C61 C6 120.000 3.000
I7T C61 C1A C11 120.000 3.000
I7T C61 C1A C10 120.000 3.000
I7T C11 C1A C10 120.000 3.000
I7T C1A C11 O11 120.500 3.000
I7T C1A C11 C1B 120.000 3.000
I7T O11 C11 C1B 120.500 3.000
I7T C61 C6 H61C 109.470 3.000
I7T C61 C6 H62C 109.470 3.000
I7T C61 C6 C5A 109.470 3.000
I7T H61C C6 H62C 107.900 3.000
I7T H61C C6 C5A 109.470 3.000
I7T H62C C6 C5A 109.470 3.000
I7T C6 C5A H5A 108.340 3.000
I7T C6 C5A C1B 109.470 3.000
I7T C6 C5A C5 109.470 3.000
I7T H5A C5A C1B 108.810 3.000
I7T H5A C5A C5 108.340 3.000
I7T C1B C5A C5 109.470 3.000
I7T C5A C1B C12 120.000 3.000
I7T C5A C1B C11 120.000 3.000
I7T C12 C1B C11 120.000 3.000
I7T C5A C5 H51C 109.470 3.000
I7T C5A C5 H52C 109.470 3.000
I7T C5A C5 C41 111.000 3.000
I7T H51C C5 H52C 107.900 3.000
I7T H51C C5 C41 109.470 3.000
I7T H52C C5 C41 109.470 3.000
I7T C5 C41 H41 108.340 3.000
I7T C5 C41 C1C 111.000 3.000
I7T C5 C41 C4 111.000 3.000
I7T H41 C41 C1C 108.340 3.000
I7T H41 C41 C4 108.340 3.000
I7T C1C C41 C4 111.000 3.000
I7T C41 C1C O1C 109.470 3.000
I7T C41 C1C C12 109.470 3.000
I7T C41 C1C C1 109.470 3.000
I7T O1C C1C C12 109.470 3.000
I7T O1C C1C C1 109.470 3.000
I7T C12 C1C C1 109.500 3.000
I7T C1C O1C H1C 109.470 3.000
I7T C1C C12 O12 120.000 3.000
I7T C1C C12 C1B 120.000 3.000
I7T O12 C12 C1B 120.000 3.000
I7T C12 O12 H12 109.470 3.000
I7T C41 C4 H4 108.340 3.000
I7T C41 C4 N4 109.500 3.000
I7T C41 C4 C3 109.470 3.000
I7T H4 C4 N4 109.500 3.000
I7T H4 C4 C3 108.810 3.000
I7T N4 C4 C3 109.500 3.000
I7T C4 N4 C43 109.470 3.000
I7T C4 N4 C42 109.470 3.000
I7T C43 N4 C42 109.470 3.000
I7T N4 C43 H433 109.470 3.000
I7T N4 C43 H432 109.470 3.000
I7T N4 C43 H431 109.470 3.000
I7T H433 C43 H432 109.470 3.000
I7T H433 C43 H431 109.470 3.000
I7T H432 C43 H431 109.470 3.000
I7T N4 C42 H423 109.470 3.000
I7T N4 C42 H422 109.470 3.000
I7T N4 C42 H421 109.470 3.000
I7T H423 C42 H422 109.470 3.000
I7T H423 C42 H421 109.470 3.000
I7T H422 C42 H421 109.470 3.000
I7T C4 C3 O3 120.000 3.000
I7T C4 C3 C2 120.000 3.000
I7T O3 C3 C2 120.000 3.000
I7T C3 O3 H3 109.470 3.000
I7T C3 C2 C1 120.000 3.000
I7T C3 C2 C21 120.000 3.000
I7T C1 C2 C21 120.000 3.000
I7T C2 C1 O1 120.500 3.000
I7T C2 C1 C1C 120.000 3.000
I7T O1 C1 C1C 120.500 3.000
I7T C2 C21 O21 120.500 3.000
I7T C2 C21 N21 120.000 3.000
I7T O21 C21 N21 123.000 3.000
I7T C21 N21 H212 120.000 3.000
I7T C21 N21 H211 120.000 3.000
I7T H212 N21 H211 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
I7T CONST_1 I7 C7 C8 C9 180.000 0.000 0
I7T CONST_2 C7 C8 C9 C10 0.000 0.000 0
I7T CONST_3 C8 C9 C10 O10 180.000 0.000 0
I7T var_1 C9 C10 O10 H10 -89.897 20.000 1
I7T CONST_4 I7 C7 C61 C6 0.000 0.000 0
I7T CONST_5 C7 C61 C1A C11 180.000 0.000 0
I7T CONST_6 C61 C1A C10 C9 0.000 0.000 0
I7T var_2 C61 C1A C11 O11 180.000 20.000 1
I7T var_3 C7 C61 C6 C5A -150.000 20.000 2
I7T var_4 C61 C6 C5A C5 180.000 20.000 3
I7T var_5 C6 C5A C1B C12 -150.000 20.000 3
I7T var_6 C5A C1B C11 C1A 0.000 20.000 1
I7T var_7 C6 C5A C5 C41 180.000 20.000 3
I7T var_8 C5A C5 C41 C4 180.000 20.000 3
I7T var_9 C5 C41 C1C C12 60.000 20.000 1
I7T var_10 C41 C1C C1 C2 -30.000 20.000 1
I7T var_11 C41 C1C O1C H1C 178.852 20.000 1
I7T var_12 C41 C1C C12 O12 150.000 20.000 1
I7T var_13 C1C C12 C1B C5A 0.000 20.000 1
I7T var_14 C1C C12 O12 H12 -64.486 20.000 1
I7T var_15 C5 C41 C4 C3 60.000 20.000 3
I7T var_16 C41 C4 N4 C42 64.925 20.000 1
I7T var_17 C4 N4 C43 H431 59.998 20.000 1
I7T var_18 C4 N4 C42 H421 56.792 20.000 1
I7T var_19 C41 C4 C3 C2 30.000 20.000 3
I7T var_20 C4 C3 O3 H3 176.772 20.000 1
I7T var_21 C4 C3 C2 C21 180.000 20.000 1
I7T var_22 C3 C2 C1 O1 180.000 20.000 1
I7T var_23 C3 C2 C21 N21 78.202 20.000 1
I7T CONST_7 C2 C21 N21 H211 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
I7T chir_01 C1C C12 C1 O1C negativ
I7T chir_02 C41 C5 C1C C4 positiv
I7T chir_03 C4 C41 N4 C3 positiv
I7T chir_04 N4 C4 C42 C43 negativ
I7T chir_05 C5A C1B C6 C5 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
I7T plan-1 C12 0.020
I7T plan-1 O12 0.020
I7T plan-1 C1B 0.020
I7T plan-1 C1C 0.020
I7T plan-2 C1B 0.020
I7T plan-2 C12 0.020
I7T plan-2 C11 0.020
I7T plan-2 C5A 0.020
I7T plan-3 C11 0.020
I7T plan-3 C1B 0.020
I7T plan-3 O11 0.020
I7T plan-3 C1A 0.020
I7T plan-4 C1A 0.020
I7T plan-4 C11 0.020
I7T plan-4 C10 0.020
I7T plan-4 C61 0.020
I7T plan-4 C9 0.020
I7T plan-4 C8 0.020
I7T plan-4 C7 0.020
I7T plan-4 O10 0.020
I7T plan-4 H9 0.020
I7T plan-4 H8 0.020
I7T plan-4 I7 0.020
I7T plan-4 C6 0.020
I7T plan-5 C1 0.020
I7T plan-5 C1C 0.020
I7T plan-5 O1 0.020
I7T plan-5 C2 0.020
I7T plan-6 C3 0.020
I7T plan-6 C4 0.020
I7T plan-6 O3 0.020
I7T plan-6 C2 0.020
I7T plan-7 C2 0.020
I7T plan-7 C1 0.020
I7T plan-7 C3 0.020
I7T plan-7 C21 0.020
I7T plan-8 C21 0.020
I7T plan-8 C2 0.020
I7T plan-8 O21 0.020
I7T plan-8 N21 0.020
I7T plan-8 H212 0.020
I7T plan-8 H211 0.020
I7T plan-9 N21 0.020
I7T plan-9 C21 0.020
I7T plan-9 H211 0.020
I7T plan-9 H212 0.020
# ------------------------------------------------------
|
