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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
2EH 2EH '(2S)-2-ethylhexan-1-ol ' non-polymer 27 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_2EH
#
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
2EH O7C O OH1 0.000 0.000 0.000 0.000
2EH HO7C H H 0.000 0.534 0.733 0.335
2EH C7 C CH2 0.000 -1.334 0.116 0.500
2EH H7 H H 0.000 -1.765 1.064 0.169
2EH H7A H H 0.000 -1.317 0.088 1.591
2EH C7A C CH1 0.000 -2.180 -1.043 -0.029
2EH H7AA H H 0.000 -2.124 -1.065 -1.126
2EH C8 C CH2 0.000 -1.650 -2.361 0.536
2EH H8 H H 0.000 -1.788 -2.375 1.619
2EH H8A H H 0.000 -0.586 -2.454 0.305
2EH C9 C CH3 0.000 -2.413 -3.530 -0.093
2EH H9B H H 0.000 -2.379 -3.451 -1.150
2EH H9A H H 0.000 -1.972 -4.446 0.205
2EH H9 H H 0.000 -3.424 -3.509 0.227
2EH CBA C CH2 0.000 -3.636 -0.851 0.404
2EH HBA H H 0.000 -3.679 -0.725 1.488
2EH HBAA H H 0.000 -4.219 -1.728 0.116
2EH C12 C CH2 0.000 -4.211 0.392 -0.279
2EH H12 H H 0.000 -4.188 0.256 -1.362
2EH H12A H H 0.000 -3.612 1.265 -0.011
2EH CCA C CH2 0.000 -5.655 0.603 0.180
2EH HCA H H 0.000 -5.677 0.739 1.263
2EH HCAA H H 0.000 -6.253 -0.271 -0.088
2EH CCB C CH3 0.000 -6.231 1.845 -0.503
2EH HCBB H H 0.000 -5.652 2.695 -0.245
2EH HCBA H H 0.000 -6.212 1.715 -1.555
2EH HCB H H 0.000 -7.232 1.994 -0.187
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
2EH O7C n/a C7 START
2EH HO7C O7C . .
2EH C7 O7C C7A .
2EH H7 C7 . .
2EH H7A C7 . .
2EH C7A C7 CBA .
2EH H7AA C7A . .
2EH C8 C7A C9 .
2EH H8 C8 . .
2EH H8A C8 . .
2EH C9 C8 H9 .
2EH H9B C9 . .
2EH H9A C9 . .
2EH H9 C9 . .
2EH CBA C7A C12 .
2EH HBA CBA . .
2EH HBAA CBA . .
2EH C12 CBA CCA .
2EH H12 C12 . .
2EH H12A C12 . .
2EH CCA C12 CCB .
2EH HCA CCA . .
2EH HCAA CCA . .
2EH CCB CCA HCB .
2EH HCBB CCB . .
2EH HCBA CCB . .
2EH HCB CCB . END
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
2EH C7A C7 single 1.524 0.020
2EH C7 O7C single 1.432 0.020
2EH C9 C8 single 1.513 0.020
2EH C8 C7A single 1.524 0.020
2EH C12 CBA single 1.524 0.020
2EH CCA C12 single 1.524 0.020
2EH CBA C7A single 1.524 0.020
2EH CCB CCA single 1.513 0.020
2EH H7 C7 single 1.092 0.020
2EH H7A C7 single 1.092 0.020
2EH H8 C8 single 1.092 0.020
2EH H8A C8 single 1.092 0.020
2EH H9 C9 single 1.059 0.020
2EH H9A C9 single 1.059 0.020
2EH H9B C9 single 1.059 0.020
2EH H12 C12 single 1.092 0.020
2EH H12A C12 single 1.092 0.020
2EH H7AA C7A single 1.099 0.020
2EH HO7C O7C single 0.967 0.020
2EH HBA CBA single 1.092 0.020
2EH HBAA CBA single 1.092 0.020
2EH HCA CCA single 1.092 0.020
2EH HCAA CCA single 1.092 0.020
2EH HCB CCB single 1.059 0.020
2EH HCBA CCB single 1.059 0.020
2EH HCBB CCB 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
2EH HO7C O7C C7 109.470 3.000
2EH O7C C7 H7 109.470 3.000
2EH O7C C7 H7A 109.470 3.000
2EH O7C C7 C7A 109.470 3.000
2EH H7 C7 H7A 107.900 3.000
2EH H7 C7 C7A 109.470 3.000
2EH H7A C7 C7A 109.470 3.000
2EH C7 C7A H7AA 108.340 3.000
2EH C7 C7A C8 109.470 3.000
2EH C7 C7A CBA 109.470 3.000
2EH H7AA C7A C8 108.340 3.000
2EH H7AA C7A CBA 108.340 3.000
2EH C8 C7A CBA 109.470 3.000
2EH C7A C8 H8 109.470 3.000
2EH C7A C8 H8A 109.470 3.000
2EH C7A C8 C9 111.000 3.000
2EH H8 C8 H8A 107.900 3.000
2EH H8 C8 C9 109.470 3.000
2EH H8A C8 C9 109.470 3.000
2EH C8 C9 H9B 109.470 3.000
2EH C8 C9 H9A 109.470 3.000
2EH C8 C9 H9 109.470 3.000
2EH H9B C9 H9A 109.470 3.000
2EH H9B C9 H9 109.470 3.000
2EH H9A C9 H9 109.470 3.000
2EH C7A CBA HBA 109.470 3.000
2EH C7A CBA HBAA 109.470 3.000
2EH C7A CBA C12 111.000 3.000
2EH HBA CBA HBAA 107.900 3.000
2EH HBA CBA C12 109.470 3.000
2EH HBAA CBA C12 109.470 3.000
2EH CBA C12 H12 109.470 3.000
2EH CBA C12 H12A 109.470 3.000
2EH CBA C12 CCA 111.000 3.000
2EH H12 C12 H12A 107.900 3.000
2EH H12 C12 CCA 109.470 3.000
2EH H12A C12 CCA 109.470 3.000
2EH C12 CCA HCA 109.470 3.000
2EH C12 CCA HCAA 109.470 3.000
2EH C12 CCA CCB 111.000 3.000
2EH HCA CCA HCAA 107.900 3.000
2EH HCA CCA CCB 109.470 3.000
2EH HCAA CCA CCB 109.470 3.000
2EH CCA CCB HCBB 109.470 3.000
2EH CCA CCB HCBA 109.470 3.000
2EH CCA CCB HCB 109.470 3.000
2EH HCBB CCB HCBA 109.470 3.000
2EH HCBB CCB HCB 109.470 3.000
2EH HCBA CCB HCB 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
2EH var_1 HO7C O7C C7 C7A -179.958 20.000 1
2EH var_2 O7C C7 C7A CBA -175.005 20.000 3
2EH var_3 C7 C7A C8 C9 -174.859 20.000 3
2EH var_4 C7A C8 C9 H9 -66.865 20.000 3
2EH var_5 C7 C7A CBA C12 65.800 20.000 3
2EH var_6 C7A CBA C12 CCA -178.646 20.000 3
2EH var_7 CBA C12 CCA CCB -179.974 20.000 3
2EH var_8 C12 CCA CCB HCB -179.997 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
2EH chir_01 C7A C7 C8 CBA negativ
# ------------------------------------------------------
|
