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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
MHT MHT '(3R)-3-(METHYLSULFANYL)-1-AZABICYCLO' non-polymer 25 10 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHT
#
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
MHT CM C CH3 0.000 0.000 0.000 0.000
MHT H1M H H 0.000 0.250 -0.203 -1.013
MHT H2M H H 0.000 0.766 0.598 0.430
MHT H3M H H 0.000 -0.059 -0.918 0.531
MHT S3 S S2 0.000 -1.589 0.871 0.086
MHT C3 C CH1 0.000 -2.739 -0.301 -0.688
MHT H3 H H 0.000 -2.377 -0.566 -1.691
MHT C2 C CH2 0.000 -2.838 -1.565 0.172
MHT H22 H H 0.000 -2.191 -1.463 1.046
MHT H21 H H 0.000 -2.522 -2.430 -0.414
MHT C4 C CH1 0.000 -4.129 0.336 -0.794
MHT H4 H H 0.000 -4.086 1.247 -1.407
MHT C5 C CH2 0.000 -4.625 0.667 0.620
MHT H51 H H 0.000 -5.624 1.104 0.567
MHT H52 H H 0.000 -3.942 1.377 1.092
MHT C6 C CH2 0.000 -4.672 -0.623 1.443
MHT H62 H H 0.000 -5.695 -0.801 1.783
MHT H61 H H 0.000 -4.014 -0.528 2.309
MHT C8 C CH2 0.000 -5.089 -0.684 -1.420
MHT H81 H H 0.000 -4.742 -0.950 -2.421
MHT H82 H H 0.000 -6.091 -0.255 -1.486
MHT C7 C CH2 0.000 -5.124 -1.936 -0.540
MHT H72 H H 0.000 -4.795 -2.799 -1.122
MHT H71 H H 0.000 -6.143 -2.104 -0.186
MHT N1 N NT 0.000 -4.228 -1.749 0.609
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
MHT CM n/a S3 START
MHT H1M CM . .
MHT H2M CM . .
MHT H3M CM . .
MHT S3 CM C3 .
MHT C3 S3 C4 .
MHT H3 C3 . .
MHT C2 C3 H21 .
MHT H22 C2 . .
MHT H21 C2 . .
MHT C4 C3 C8 .
MHT H4 C4 . .
MHT C5 C4 C6 .
MHT H51 C5 . .
MHT H52 C5 . .
MHT C6 C5 H61 .
MHT H62 C6 . .
MHT H61 C6 . .
MHT C8 C4 C7 .
MHT H81 C8 . .
MHT H82 C8 . .
MHT C7 C8 N1 .
MHT H72 C7 . .
MHT H71 C7 . .
MHT N1 C7 . END
MHT N1 C2 . ADD
MHT N1 C6 . 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
MHT N1 C2 single 1.469 0.020
MHT N1 C6 single 1.469 0.020
MHT N1 C7 single 1.469 0.020
MHT C2 C3 single 1.524 0.020
MHT C3 S3 single 1.765 0.020
MHT C4 C3 single 1.524 0.020
MHT C5 C4 single 1.524 0.020
MHT C6 C5 single 1.524 0.020
MHT C7 C8 single 1.524 0.020
MHT C8 C4 single 1.524 0.020
MHT S3 CM single 1.762 0.020
MHT H21 C2 single 1.092 0.020
MHT H22 C2 single 1.092 0.020
MHT H3 C3 single 1.099 0.020
MHT H4 C4 single 1.099 0.020
MHT H51 C5 single 1.092 0.020
MHT H52 C5 single 1.092 0.020
MHT H61 C6 single 1.092 0.020
MHT H62 C6 single 1.092 0.020
MHT H71 C7 single 1.092 0.020
MHT H72 C7 single 1.092 0.020
MHT H81 C8 single 1.092 0.020
MHT H82 C8 single 1.092 0.020
MHT H1M CM single 1.059 0.020
MHT H2M CM single 1.059 0.020
MHT H3M CM 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
MHT H1M CM H2M 109.470 3.000
MHT H1M CM H3M 109.470 3.000
MHT H2M CM H3M 109.470 3.000
MHT H1M CM S3 109.500 3.000
MHT H2M CM S3 109.500 3.000
MHT H3M CM S3 109.500 3.000
MHT CM S3 C3 102.997 3.000
MHT S3 C3 H3 109.500 3.000
MHT S3 C3 C2 109.500 3.000
MHT S3 C3 C4 109.500 3.000
MHT H3 C3 C2 108.340 3.000
MHT H3 C3 C4 108.340 3.000
MHT C2 C3 C4 111.000 3.000
MHT C3 C2 H22 109.470 3.000
MHT C3 C2 H21 109.470 3.000
MHT C3 C2 N1 109.500 3.000
MHT H22 C2 H21 107.900 3.000
MHT H22 C2 N1 109.470 3.000
MHT H21 C2 N1 109.470 3.000
MHT C3 C4 H4 108.340 3.000
MHT C3 C4 C5 111.000 3.000
MHT C3 C4 C8 111.000 3.000
MHT H4 C4 C5 108.340 3.000
MHT H4 C4 C8 108.340 3.000
MHT C5 C4 C8 109.470 3.000
MHT C4 C5 H51 109.470 3.000
MHT C4 C5 H52 109.470 3.000
MHT C4 C5 C6 111.000 3.000
MHT H51 C5 H52 107.900 3.000
MHT H51 C5 C6 109.470 3.000
MHT H52 C5 C6 109.470 3.000
MHT C5 C6 H62 109.470 3.000
MHT C5 C6 H61 109.470 3.000
MHT C5 C6 N1 109.470 3.000
MHT H62 C6 H61 107.900 3.000
MHT H62 C6 N1 109.470 3.000
MHT H61 C6 N1 109.470 3.000
MHT C4 C8 H81 109.470 3.000
MHT C4 C8 H82 109.470 3.000
MHT C4 C8 C7 111.000 3.000
MHT H81 C8 H82 107.900 3.000
MHT H81 C8 C7 109.470 3.000
MHT H82 C8 C7 109.470 3.000
MHT C8 C7 H72 109.470 3.000
MHT C8 C7 H71 109.470 3.000
MHT C8 C7 N1 109.470 3.000
MHT H72 C7 H71 107.900 3.000
MHT H72 C7 N1 109.470 3.000
MHT H71 C7 N1 109.470 3.000
MHT C7 N1 C2 109.470 3.000
MHT C7 N1 C6 109.470 3.000
MHT C2 N1 C6 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
MHT var_1 H3M CM S3 C3 -60.023 20.000 1
MHT var_2 CM S3 C3 C4 -175.634 20.000 1
MHT var_3 S3 C3 C2 N1 120.000 20.000 3
MHT var_4 S3 C3 C4 C8 180.000 20.000 3
MHT var_5 C3 C4 C5 C6 -60.000 20.000 3
MHT var_6 C4 C5 C6 N1 0.000 20.000 3
MHT var_7 C3 C4 C8 C7 58.990 20.000 3
MHT var_8 C4 C8 C7 N1 -0.070 20.000 3
MHT var_9 C8 C7 N1 C2 -61.907 20.000 1
MHT var_10 C7 N1 C2 C3 60.000 20.000 1
MHT var_11 C7 N1 C6 C5 -60.000 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
MHT chir_01 N1 C2 C6 C7 negativ
MHT chir_02 C3 C2 C4 S3 negativ
MHT chir_03 C4 C3 C5 C8 positiv
# ------------------------------------------------------
|
