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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
MTC MTC '"[1,8-DIHYDROXY-11-OXO-13-(2-METHYLT' non-polymer 43 26 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MTC
#
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
MTC O71 O O 0.000 0.000 0.000 0.000
MTC C17 C C 0.000 -0.825 0.638 0.574
MTC O72 O O2 0.000 -0.999 0.469 1.875
MTC C18 C CH3 0.000 -0.139 -0.510 2.505
MTC H183 H H 0.000 -0.294 -1.462 2.062
MTC H182 H H 0.000 0.876 -0.229 2.380
MTC H181 H H 0.000 -0.360 -0.568 3.541
MTC N11 N NH1 0.000 -1.609 1.591 0.055
MTC H11 H H 0.000 -2.222 2.037 0.722
MTC C11 C C 0.000 -1.736 2.113 -1.352
MTC C10 C C 0.000 -0.957 1.525 -2.518
MTC O10 O O 0.000 -0.225 0.579 -2.404
MTC C9 C CH2 0.000 -1.006 2.181 -3.874
MTC H92 H H 0.000 -1.063 1.383 -4.617
MTC H91 H H 0.000 -0.070 2.729 -4.002
MTC C12 C C 0.000 -2.551 3.194 -1.545
MTC C1 C CH2 0.000 -3.624 3.635 -0.531
MTC H12 H H 0.000 -4.138 4.568 -0.769
MTC H11A H H 0.000 -3.302 3.654 0.513
MTC C13 C C 0.000 -2.438 3.974 -2.817
MTC C14 C C1 0.000 -2.512 5.455 -2.942
MTC H14 H H 0.000 -2.619 5.883 -3.925
MTC C15 C CH2 0.000 -2.445 6.376 -1.765
MTC H151 H H 0.000 -2.386 5.817 -0.829
MTC H152 H H 0.000 -3.310 7.043 -1.735
MTC S1 S S2 0.000 -0.937 7.350 -1.985
MTC S2 S S2 0.000 -0.176 7.264 -0.108
MTC S3 S S2 0.000 1.763 6.806 -0.434
MTC C16 C CH3 0.000 2.413 6.597 1.254
MTC H163 H H 0.000 2.295 7.499 1.804
MTC H162 H H 0.000 1.889 5.819 1.753
MTC H161 H H 0.000 3.446 6.349 1.219
MTC C8 C CT 0.000 -2.182 3.132 -4.056
MTC O8 O OH1 0.000 -1.919 3.881 -5.206
MTC HO8 H H 0.000 -1.089 4.358 -5.088
MTC C7 C CSP 0.000 -3.461 2.432 -4.305
MTC C6 C CSP 0.000 -4.529 1.902 -4.177
MTC C5 C C1 0.000 -5.714 1.221 -3.673
MTC H5 H H 0.000 -6.387 0.776 -4.387
MTC C4 C C1 0.000 -6.016 1.115 -2.353
MTC H4 H H 0.000 -6.855 0.509 -2.056
MTC C3 C CSP 0.000 -5.253 1.783 -1.348
MTC C2 C CSP 0.000 -4.534 2.506 -0.742
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
MTC O71 n/a C17 START
MTC C17 O71 N11 .
MTC O72 C17 C18 .
MTC C18 O72 H181 .
MTC H183 C18 . .
MTC H182 C18 . .
MTC H181 C18 . .
MTC N11 C17 C11 .
MTC H11 N11 . .
MTC C11 N11 C12 .
MTC C10 C11 C9 .
MTC O10 C10 . .
MTC C9 C10 H91 .
MTC H92 C9 . .
MTC H91 C9 . .
MTC C12 C11 C13 .
MTC C1 C12 H11A .
MTC H12 C1 . .
MTC H11A C1 . .
MTC C13 C12 C8 .
MTC C14 C13 C15 .
MTC H14 C14 . .
MTC C15 C14 S1 .
MTC H151 C15 . .
MTC H152 C15 . .
MTC S1 C15 S2 .
MTC S2 S1 S3 .
MTC S3 S2 C16 .
MTC C16 S3 H161 .
MTC H163 C16 . .
MTC H162 C16 . .
MTC H161 C16 . .
MTC C8 C13 C7 .
MTC O8 C8 HO8 .
MTC HO8 O8 . .
MTC C7 C8 C6 .
MTC C6 C7 C5 .
MTC C5 C6 C4 .
MTC H5 C5 . .
MTC C4 C5 C3 .
MTC H4 C4 . .
MTC C3 C4 C2 .
MTC C2 C3 . END
MTC C1 C2 . ADD
MTC C8 C9 . 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
MTC C1 C2 single 1.470 0.020
MTC C1 C12 single 1.510 0.020
MTC H11A C1 single 1.092 0.020
MTC H12 C1 single 1.092 0.020
MTC C2 C3 triple 1.180 0.020
MTC C3 C4 single 1.255 0.020
MTC C4 C5 double 1.330 0.020
MTC H4 C4 single 1.077 0.020
MTC C5 C6 single 1.255 0.020
MTC H5 C5 single 1.077 0.020
MTC C6 C7 triple 1.180 0.020
MTC C7 C8 single 1.470 0.020
MTC C8 C9 single 1.524 0.020
MTC C8 C13 single 1.507 0.020
MTC O8 C8 single 1.432 0.020
MTC C9 C10 single 1.510 0.020
MTC H91 C9 single 1.092 0.020
MTC H92 C9 single 1.092 0.020
MTC C10 C11 single 1.460 0.020
MTC O10 C10 double 1.220 0.020
MTC C12 C11 double 1.330 0.020
MTC C11 N11 single 1.330 0.020
MTC C13 C12 single 1.460 0.020
MTC C14 C13 double 1.340 0.020
MTC C15 C14 single 1.510 0.020
MTC H14 C14 single 1.077 0.020
MTC S1 C15 single 1.762 0.020
MTC H151 C15 single 1.092 0.020
MTC H152 C15 single 1.092 0.020
MTC C16 S3 single 1.762 0.020
MTC H161 C16 single 1.059 0.020
MTC H162 C16 single 1.059 0.020
MTC H163 C16 single 1.059 0.020
MTC C17 O71 double 1.220 0.020
MTC O72 C17 single 1.454 0.020
MTC N11 C17 single 1.330 0.020
MTC C18 O72 single 1.426 0.020
MTC H181 C18 single 1.059 0.020
MTC H182 C18 single 1.059 0.020
MTC H183 C18 single 1.059 0.020
MTC HO8 O8 single 0.967 0.020
MTC H11 N11 single 1.010 0.020
MTC S2 S1 single 2.000 0.020
MTC S3 S2 single 2.000 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
MTC O71 C17 O72 119.000 3.000
MTC O71 C17 N11 123.000 3.000
MTC O72 C17 N11 118.000 3.000
MTC C17 O72 C18 120.000 3.000
MTC O72 C18 H183 109.470 3.000
MTC O72 C18 H182 109.470 3.000
MTC O72 C18 H181 109.470 3.000
MTC H183 C18 H182 109.470 3.000
MTC H183 C18 H181 109.470 3.000
MTC H182 C18 H181 109.470 3.000
MTC C17 N11 H11 120.000 3.000
MTC C17 N11 C11 120.000 3.000
MTC H11 N11 C11 120.000 3.000
MTC N11 C11 C10 120.000 3.000
MTC N11 C11 C12 120.000 3.000
MTC C10 C11 C12 120.000 3.000
MTC C11 C10 O10 120.500 3.000
MTC C11 C10 C9 120.000 3.000
MTC O10 C10 C9 120.500 3.000
MTC C10 C9 H92 109.470 3.000
MTC C10 C9 H91 109.470 3.000
MTC C10 C9 C8 109.470 3.000
MTC H92 C9 H91 107.900 3.000
MTC H92 C9 C8 109.470 3.000
MTC H91 C9 C8 109.470 3.000
MTC C11 C12 C1 120.000 3.000
MTC C11 C12 C13 120.000 3.000
MTC C1 C12 C13 120.000 3.000
MTC C12 C1 H12 109.470 3.000
MTC C12 C1 H11A 109.470 3.000
MTC C12 C1 C2 109.500 3.000
MTC H12 C1 H11A 107.900 3.000
MTC H12 C1 C2 109.500 3.000
MTC H11A C1 C2 109.500 3.000
MTC C12 C13 C14 120.000 3.000
MTC C12 C13 C8 120.000 3.000
MTC C14 C13 C8 120.000 3.000
MTC C13 C14 H14 120.000 3.000
MTC C13 C14 C15 120.500 3.000
MTC H14 C14 C15 120.000 3.000
MTC C14 C15 H151 109.470 3.000
MTC C14 C15 H152 109.470 3.000
MTC C14 C15 S1 109.500 3.000
MTC H151 C15 H152 107.900 3.000
MTC H151 C15 S1 109.500 3.000
MTC H152 C15 S1 109.500 3.000
MTC C15 S1 S2 100.221 3.000
MTC S1 S2 S3 102.737 3.000
MTC S2 S3 C16 102.670 3.000
MTC S3 C16 H163 109.500 3.000
MTC S3 C16 H162 109.500 3.000
MTC S3 C16 H161 109.500 3.000
MTC H163 C16 H162 109.470 3.000
MTC H163 C16 H161 109.470 3.000
MTC H162 C16 H161 109.470 3.000
MTC C13 C8 O8 109.470 3.000
MTC C13 C8 C7 109.500 3.000
MTC C13 C8 C9 109.470 3.000
MTC O8 C8 C7 109.500 3.000
MTC O8 C8 C9 109.470 3.000
MTC C7 C8 C9 109.500 3.000
MTC C8 O8 HO8 109.470 3.000
MTC C8 C7 C6 180.000 3.000
MTC C7 C6 C5 180.000 3.000
MTC C6 C5 H5 120.000 3.000
MTC C6 C5 C4 120.000 3.000
MTC H5 C5 C4 120.000 3.000
MTC C5 C4 H4 120.000 3.000
MTC C5 C4 C3 120.000 3.000
MTC H4 C4 C3 120.000 3.000
MTC C4 C3 C2 180.000 3.000
MTC C3 C2 C1 180.000 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
MTC var_1 O71 C17 O72 C18 0.092 20.000 1
MTC var_2 C17 O72 C18 H181 -179.949 20.000 1
MTC CONST_1 O71 C17 N11 C11 0.000 0.000 0
MTC CONST_2 C17 N11 C11 C12 180.000 0.000 0
MTC var_3 N11 C11 C10 C9 180.000 20.000 1
MTC var_4 C11 C10 C9 C8 -30.000 20.000 3
MTC var_5 N11 C11 C12 C13 150.000 20.000 1
MTC var_6 C11 C12 C1 C2 -70.098 20.000 3
MTC var_7 C12 C1 C2 C3 -59.702 20.000 1
MTC var_8 C11 C12 C13 C8 30.000 20.000 1
MTC CONST_3 C12 C13 C14 C15 12.321 0.000 0
MTC var_9 C13 C14 C15 S1 116.190 20.000 1
MTC var_10 C14 C15 S1 S2 -135.127 20.000 1
MTC var_11 C15 S1 S2 S3 133.352 20.000 1
MTC var_12 S1 S2 S3 C16 -175.626 20.000 1
MTC var_13 S2 S3 C16 H161 -179.999 20.000 1
MTC var_14 C12 C13 C8 C7 60.000 20.000 1
MTC var_15 C13 C8 C9 C10 30.000 20.000 1
MTC var_16 C13 C8 O8 HO8 65.370 20.000 1
MTC var_17 C13 C8 C7 C6 -27.420 20.000 1
MTC var_18 C8 C7 C6 C5 -21.944 20.000 1
MTC var_19 C7 C6 C5 C4 17.363 20.000 1
MTC CONST_4 C6 C5 C4 C3 6.204 0.000 0
MTC var_20 C5 C4 C3 C2 19.831 20.000 1
MTC var_21 C4 C3 C2 C1 3.668 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
MTC chir_01 C8 C7 C9 C13 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
MTC plan-1 C4 0.020
MTC plan-1 C3 0.020
MTC plan-1 C5 0.020
MTC plan-1 H4 0.020
MTC plan-1 C6 0.020
MTC plan-1 H5 0.020
MTC plan-2 C10 0.020
MTC plan-2 C9 0.020
MTC plan-2 C11 0.020
MTC plan-2 O10 0.020
MTC plan-3 C11 0.020
MTC plan-3 C10 0.020
MTC plan-3 C12 0.020
MTC plan-3 N11 0.020
MTC plan-3 H11 0.020
MTC plan-4 C12 0.020
MTC plan-4 C1 0.020
MTC plan-4 C11 0.020
MTC plan-4 C13 0.020
MTC plan-5 C13 0.020
MTC plan-5 C8 0.020
MTC plan-5 C12 0.020
MTC plan-5 C14 0.020
MTC plan-5 C15 0.020
MTC plan-5 H14 0.020
MTC plan-6 C17 0.020
MTC plan-6 O71 0.020
MTC plan-6 O72 0.020
MTC plan-6 N11 0.020
MTC plan-6 H11 0.020
MTC plan-7 N11 0.020
MTC plan-7 C11 0.020
MTC plan-7 C17 0.020
MTC plan-7 H11 0.020
# ------------------------------------------------------
|
