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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
AMC AMC 'AMINOMETHYLCYCLOHEXANE ' non-polymer 24 8 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMC
#
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
AMC N N NT3 1.000 0.000 0.000 0.000
AMC HN1 H H 0.000 0.891 0.316 -0.412
AMC HN2 H H 0.000 0.060 0.039 1.029
AMC HN3 H H 0.000 -0.198 -0.967 -0.300
AMC CM C CH2 0.000 -1.085 0.880 -0.456
AMC HM1 H H 0.000 -1.150 0.841 -1.545
AMC HM2 H H 0.000 -0.877 1.905 -0.142
AMC C1 C CH1 0.000 -2.408 0.417 0.153
AMC H1 H H 0.000 -2.312 0.371 1.247
AMC C6 C CH2 0.000 -3.515 1.405 -0.219
AMC H61 H H 0.000 -3.609 1.453 -1.306
AMC H62 H H 0.000 -3.263 2.395 0.167
AMC C5 C CH2 0.000 -4.840 0.941 0.389
AMC H51 H H 0.000 -5.629 1.648 0.124
AMC H52 H H 0.000 -4.744 0.896 1.476
AMC C4 C CH2 0.000 -5.192 -0.445 -0.151
AMC H41 H H 0.000 -5.289 -0.398 -1.238
AMC H42 H H 0.000 -6.138 -0.775 0.284
AMC C3 C CH2 0.000 -4.085 -1.434 0.221
AMC H31 H H 0.000 -4.337 -2.424 -0.165
AMC H32 H H 0.000 -3.991 -1.482 1.308
AMC C2 C CH2 0.000 -2.760 -0.970 -0.387
AMC H22 H H 0.000 -2.856 -0.925 -1.474
AMC H21 H H 0.000 -1.971 -1.677 -0.121
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
AMC N n/a CM START
AMC HN1 N . .
AMC HN2 N . .
AMC HN3 N . .
AMC CM N C1 .
AMC HM1 CM . .
AMC HM2 CM . .
AMC C1 CM C6 .
AMC H1 C1 . .
AMC C6 C1 C5 .
AMC H61 C6 . .
AMC H62 C6 . .
AMC C5 C6 C4 .
AMC H51 C5 . .
AMC H52 C5 . .
AMC C4 C5 C3 .
AMC H41 C4 . .
AMC H42 C4 . .
AMC C3 C4 C2 .
AMC H31 C3 . .
AMC H32 C3 . .
AMC C2 C3 H21 .
AMC H22 C2 . .
AMC H21 C2 . END
AMC C1 C2 . 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
AMC C1 C2 single 1.524 0.020
AMC C6 C1 single 1.524 0.020
AMC C1 CM single 1.524 0.020
AMC H1 C1 single 1.099 0.020
AMC C2 C3 single 1.524 0.020
AMC H21 C2 single 1.092 0.020
AMC H22 C2 single 1.092 0.020
AMC C3 C4 single 1.524 0.020
AMC H31 C3 single 1.092 0.020
AMC H32 C3 single 1.092 0.020
AMC C4 C5 single 1.524 0.020
AMC H41 C4 single 1.092 0.020
AMC H42 C4 single 1.092 0.020
AMC C5 C6 single 1.524 0.020
AMC H51 C5 single 1.092 0.020
AMC H52 C5 single 1.092 0.020
AMC H61 C6 single 1.092 0.020
AMC H62 C6 single 1.092 0.020
AMC CM N single 1.488 0.020
AMC HM1 CM single 1.092 0.020
AMC HM2 CM single 1.092 0.020
AMC HN1 N single 1.033 0.020
AMC HN2 N single 1.033 0.020
AMC HN3 N single 1.033 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
AMC HN1 N HN2 109.470 3.000
AMC HN1 N HN3 109.470 3.000
AMC HN2 N HN3 109.470 3.000
AMC HN1 N CM 109.470 3.000
AMC HN2 N CM 109.470 3.000
AMC HN3 N CM 109.470 3.000
AMC N CM HM1 109.470 3.000
AMC N CM HM2 109.470 3.000
AMC N CM C1 109.470 3.000
AMC HM1 CM HM2 107.900 3.000
AMC HM1 CM C1 109.470 3.000
AMC HM2 CM C1 109.470 3.000
AMC CM C1 H1 108.340 3.000
AMC CM C1 C6 109.470 3.000
AMC CM C1 C2 109.470 3.000
AMC H1 C1 C6 108.340 3.000
AMC H1 C1 C2 108.340 3.000
AMC C6 C1 C2 109.470 3.000
AMC C1 C6 H61 109.470 3.000
AMC C1 C6 H62 109.470 3.000
AMC C1 C6 C5 111.000 3.000
AMC H61 C6 H62 107.900 3.000
AMC H61 C6 C5 109.470 3.000
AMC H62 C6 C5 109.470 3.000
AMC C6 C5 H51 109.470 3.000
AMC C6 C5 H52 109.470 3.000
AMC C6 C5 C4 111.000 3.000
AMC H51 C5 H52 107.900 3.000
AMC H51 C5 C4 109.470 3.000
AMC H52 C5 C4 109.470 3.000
AMC C5 C4 H41 109.470 3.000
AMC C5 C4 H42 109.470 3.000
AMC C5 C4 C3 111.000 3.000
AMC H41 C4 H42 107.900 3.000
AMC H41 C4 C3 109.470 3.000
AMC H42 C4 C3 109.470 3.000
AMC C4 C3 H31 109.470 3.000
AMC C4 C3 H32 109.470 3.000
AMC C4 C3 C2 111.000 3.000
AMC H31 C3 H32 107.900 3.000
AMC H31 C3 C2 109.470 3.000
AMC H32 C3 C2 109.470 3.000
AMC C3 C2 H22 109.470 3.000
AMC C3 C2 H21 109.470 3.000
AMC C3 C2 C1 111.000 3.000
AMC H22 C2 H21 107.900 3.000
AMC H22 C2 C1 109.470 3.000
AMC H21 C2 C1 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
AMC var_1 HN3 N CM C1 60.063 20.000 1
AMC var_2 N CM C1 C6 174.961 20.000 3
AMC var_3 CM C1 C2 C3 180.000 20.000 3
AMC var_4 CM C1 C6 C5 180.000 20.000 3
AMC var_5 C1 C6 C5 C4 -60.000 20.000 3
AMC var_6 C6 C5 C4 C3 60.000 20.000 3
AMC var_7 C5 C4 C3 C2 -60.000 20.000 3
AMC var_8 C4 C3 C2 C1 60.000 20.000 3
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
AMC chir_01 C1 C2 C6 CM positiv
# ------------------------------------------------------
|
