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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
AMH AMH 'TRANS-4-AMINOMETHYLCYCLOHEXANE-1-CAR' non-polymer 25 11 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_AMH
#
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
AMH O2 O OC -0.500 0.000 0.000 0.000
AMH C8 C C 0.000 -1.137 -0.189 -0.486
AMH O1 O OC -0.500 -1.260 -0.808 -1.566
AMH C1 C CH1 0.000 -2.358 0.327 0.230
AMH H1 H H 0.000 -2.291 1.420 0.328
AMH C6 C CH2 0.000 -2.441 -0.305 1.620
AMH H61 H H 0.000 -1.546 -0.046 2.190
AMH H62 H H 0.000 -2.506 -1.391 1.522
AMH C5 C CH2 0.000 -3.680 0.219 2.347
AMH H51 H H 0.000 -3.611 1.304 2.446
AMH H52 H H 0.000 -3.737 -0.233 3.339
AMH C4 C CH1 0.000 -4.932 -0.144 1.547
AMH H4 H H 0.000 -5.000 -1.236 1.448
AMH C7 C CH2 0.000 -6.172 0.380 2.274
AMH H71 H H 0.000 -7.065 0.121 1.701
AMH H72 H H 0.000 -6.104 1.466 2.370
AMH N N NH2 0.000 -6.251 -0.227 3.608
AMH HN2 H H 0.000 -5.543 -0.885 3.913
AMH HN1 H H 0.000 -7.014 0.008 4.232
AMH C3 C CH2 0.000 -4.850 0.488 0.156
AMH H31 H H 0.000 -4.784 1.574 0.254
AMH H32 H H 0.000 -5.744 0.229 -0.414
AMH C2 C CH2 0.000 -3.611 -0.036 -0.570
AMH H22 H H 0.000 -3.553 0.414 -1.563
AMH H21 H H 0.000 -3.679 -1.122 -0.668
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
AMH O2 n/a C8 START
AMH C8 O2 C1 .
AMH O1 C8 . .
AMH C1 C8 C6 .
AMH H1 C1 . .
AMH C6 C1 C5 .
AMH H61 C6 . .
AMH H62 C6 . .
AMH C5 C6 C4 .
AMH H51 C5 . .
AMH H52 C5 . .
AMH C4 C5 C3 .
AMH H4 C4 . .
AMH C7 C4 N .
AMH H71 C7 . .
AMH H72 C7 . .
AMH N C7 HN1 .
AMH HN2 N . .
AMH HN1 N . .
AMH C3 C4 C2 .
AMH H31 C3 . .
AMH H32 C3 . .
AMH C2 C3 H21 .
AMH H22 C2 . .
AMH H21 C2 . END
AMH 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
AMH C1 C2 single 1.524 0.020
AMH C6 C1 single 1.524 0.020
AMH C1 C8 single 1.500 0.020
AMH H1 C1 single 1.099 0.020
AMH C2 C3 single 1.524 0.020
AMH H21 C2 single 1.092 0.020
AMH H22 C2 single 1.092 0.020
AMH C3 C4 single 1.524 0.020
AMH H31 C3 single 1.092 0.020
AMH H32 C3 single 1.092 0.020
AMH C4 C5 single 1.524 0.020
AMH C7 C4 single 1.524 0.020
AMH H4 C4 single 1.099 0.020
AMH C5 C6 single 1.524 0.020
AMH H51 C5 single 1.092 0.020
AMH H52 C5 single 1.092 0.020
AMH H61 C6 single 1.092 0.020
AMH H62 C6 single 1.092 0.020
AMH N C7 single 1.450 0.020
AMH H71 C7 single 1.092 0.020
AMH H72 C7 single 1.092 0.020
AMH O1 C8 deloc 1.250 0.020
AMH C8 O2 deloc 1.250 0.020
AMH HN1 N single 1.010 0.020
AMH HN2 N 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
AMH O2 C8 O1 123.000 3.000
AMH O2 C8 C1 118.500 3.000
AMH O1 C8 C1 118.500 3.000
AMH C8 C1 H1 108.810 3.000
AMH C8 C1 C6 109.470 3.000
AMH C8 C1 C2 109.470 3.000
AMH H1 C1 C6 108.340 3.000
AMH H1 C1 C2 108.340 3.000
AMH C6 C1 C2 109.470 3.000
AMH C1 C6 H61 109.470 3.000
AMH C1 C6 H62 109.470 3.000
AMH C1 C6 C5 111.000 3.000
AMH H61 C6 H62 107.900 3.000
AMH H61 C6 C5 109.470 3.000
AMH H62 C6 C5 109.470 3.000
AMH C6 C5 H51 109.470 3.000
AMH C6 C5 H52 109.470 3.000
AMH C6 C5 C4 111.000 3.000
AMH H51 C5 H52 107.900 3.000
AMH H51 C5 C4 109.470 3.000
AMH H52 C5 C4 109.470 3.000
AMH C5 C4 H4 108.340 3.000
AMH C5 C4 C7 109.470 3.000
AMH C5 C4 C3 109.470 3.000
AMH H4 C4 C7 108.340 3.000
AMH H4 C4 C3 108.340 3.000
AMH C7 C4 C3 109.470 3.000
AMH C4 C7 H71 109.470 3.000
AMH C4 C7 H72 109.470 3.000
AMH C4 C7 N 109.470 3.000
AMH H71 C7 H72 107.900 3.000
AMH H71 C7 N 109.470 3.000
AMH H72 C7 N 109.470 3.000
AMH C7 N HN2 120.000 3.000
AMH C7 N HN1 120.000 3.000
AMH HN2 N HN1 120.000 3.000
AMH C4 C3 H31 109.470 3.000
AMH C4 C3 H32 109.470 3.000
AMH C4 C3 C2 111.000 3.000
AMH H31 C3 H32 107.900 3.000
AMH H31 C3 C2 109.470 3.000
AMH H32 C3 C2 109.470 3.000
AMH C3 C2 H22 109.470 3.000
AMH C3 C2 H21 109.470 3.000
AMH C3 C2 C1 111.000 3.000
AMH H22 C2 H21 107.900 3.000
AMH H22 C2 C1 109.470 3.000
AMH 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
AMH var_1 O2 C8 C1 C6 -59.973 20.000 3
AMH var_2 C8 C1 C2 C3 180.000 20.000 3
AMH var_3 C8 C1 C6 C5 180.000 20.000 3
AMH var_4 C1 C6 C5 C4 60.000 20.000 3
AMH var_5 C6 C5 C4 C3 -60.000 20.000 3
AMH var_6 C5 C4 C7 N -59.962 20.000 3
AMH var_7 C4 C7 N HN1 179.977 20.000 1
AMH var_8 C5 C4 C3 C2 60.000 20.000 3
AMH var_9 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
AMH chir_01 C1 C2 C6 C8 negativ
AMH chir_02 C4 C3 C5 C7 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
AMH plan-1 C8 0.020
AMH plan-1 C1 0.020
AMH plan-1 O1 0.020
AMH plan-1 O2 0.020
AMH plan-2 N 0.020
AMH plan-2 C7 0.020
AMH plan-2 HN1 0.020
AMH plan-2 HN2 0.020
# ------------------------------------------------------
|
