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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
MHN MHN '6-METHYLHEPTAN-1-OL ' non-polymer 27 9 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MHN
#
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
MHN C3 C CH3 0.000 0.000 0.000 0.000
MHN H31 H H 0.000 0.027 -1.053 0.118
MHN H32 H H 0.000 -0.301 0.236 -0.988
MHN H33 H H 0.000 0.965 0.399 0.179
MHN C2 C CH1 0.000 -0.994 0.601 0.995
MHN H2 H H 0.000 -1.021 1.692 0.873
MHN C1 C CH3 0.000 -0.557 0.258 2.420
MHN H13 H H 0.000 -1.244 0.675 3.111
MHN H12 H H 0.000 -0.531 -0.794 2.540
MHN H11 H H 0.000 0.408 0.657 2.600
MHN C4 C CH2 0.000 -2.387 0.025 0.736
MHN H41 H H 0.000 -3.095 0.454 1.448
MHN H42 H H 0.000 -2.360 -1.060 0.860
MHN C5 C CH2 0.000 -2.824 0.366 -0.689
MHN H51 H H 0.000 -2.113 -0.063 -1.398
MHN H52 H H 0.000 -2.849 1.451 -0.811
MHN C6 C CH2 0.000 -4.216 -0.210 -0.949
MHN H61 H H 0.000 -4.924 0.219 -0.237
MHN H62 H H 0.000 -4.189 -1.294 -0.826
MHN C7 C CH2 0.000 -4.653 0.132 -2.374
MHN H71 H H 0.000 -3.943 -0.296 -3.084
MHN H72 H H 0.000 -4.678 1.217 -2.495
MHN C8 C CH2 0.000 -6.046 -0.443 -2.633
MHN H81 H H 0.000 -6.754 -0.014 -1.921
MHN H82 H H 0.000 -6.019 -1.528 -2.509
MHN O1 O OH1 0.000 -6.454 -0.125 -3.965
MHN HO1 H H 0.000 -7.335 -0.489 -4.126
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
MHN C3 n/a C2 START
MHN H31 C3 . .
MHN H32 C3 . .
MHN H33 C3 . .
MHN C2 C3 C4 .
MHN H2 C2 . .
MHN C1 C2 H11 .
MHN H13 C1 . .
MHN H12 C1 . .
MHN H11 C1 . .
MHN C4 C2 C5 .
MHN H41 C4 . .
MHN H42 C4 . .
MHN C5 C4 C6 .
MHN H51 C5 . .
MHN H52 C5 . .
MHN C6 C5 C7 .
MHN H61 C6 . .
MHN H62 C6 . .
MHN C7 C6 C8 .
MHN H71 C7 . .
MHN H72 C7 . .
MHN C8 C7 O1 .
MHN H81 C8 . .
MHN H82 C8 . .
MHN O1 C8 HO1 .
MHN HO1 O1 . 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
MHN O1 C8 single 1.432 0.020
MHN HO1 O1 single 0.967 0.020
MHN C8 C7 single 1.524 0.020
MHN H81 C8 single 1.092 0.020
MHN H82 C8 single 1.092 0.020
MHN C7 C6 single 1.524 0.020
MHN H71 C7 single 1.092 0.020
MHN H72 C7 single 1.092 0.020
MHN C6 C5 single 1.524 0.020
MHN H61 C6 single 1.092 0.020
MHN H62 C6 single 1.092 0.020
MHN C5 C4 single 1.524 0.020
MHN H51 C5 single 1.092 0.020
MHN H52 C5 single 1.092 0.020
MHN C4 C2 single 1.524 0.020
MHN H41 C4 single 1.092 0.020
MHN H42 C4 single 1.092 0.020
MHN C1 C2 single 1.524 0.020
MHN C2 C3 single 1.524 0.020
MHN H2 C2 single 1.099 0.020
MHN H11 C1 single 1.059 0.020
MHN H12 C1 single 1.059 0.020
MHN H13 C1 single 1.059 0.020
MHN H31 C3 single 1.059 0.020
MHN H32 C3 single 1.059 0.020
MHN H33 C3 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
MHN H31 C3 H32 109.470 3.000
MHN H31 C3 H33 109.470 3.000
MHN H32 C3 H33 109.470 3.000
MHN H31 C3 C2 109.470 3.000
MHN H32 C3 C2 109.470 3.000
MHN H33 C3 C2 109.470 3.000
MHN C3 C2 H2 108.340 3.000
MHN C3 C2 C1 111.000 3.000
MHN C3 C2 C4 111.000 3.000
MHN H2 C2 C1 108.340 3.000
MHN H2 C2 C4 108.340 3.000
MHN C1 C2 C4 111.000 3.000
MHN C2 C1 H13 109.470 3.000
MHN C2 C1 H12 109.470 3.000
MHN C2 C1 H11 109.470 3.000
MHN H13 C1 H12 109.470 3.000
MHN H13 C1 H11 109.470 3.000
MHN H12 C1 H11 109.470 3.000
MHN C2 C4 H41 109.470 3.000
MHN C2 C4 H42 109.470 3.000
MHN C2 C4 C5 111.000 3.000
MHN H41 C4 H42 107.900 3.000
MHN H41 C4 C5 109.470 3.000
MHN H42 C4 C5 109.470 3.000
MHN C4 C5 H51 109.470 3.000
MHN C4 C5 H52 109.470 3.000
MHN C4 C5 C6 111.000 3.000
MHN H51 C5 H52 107.900 3.000
MHN H51 C5 C6 109.470 3.000
MHN H52 C5 C6 109.470 3.000
MHN C5 C6 H61 109.470 3.000
MHN C5 C6 H62 109.470 3.000
MHN C5 C6 C7 111.000 3.000
MHN H61 C6 H62 107.900 3.000
MHN H61 C6 C7 109.470 3.000
MHN H62 C6 C7 109.470 3.000
MHN C6 C7 H71 109.470 3.000
MHN C6 C7 H72 109.470 3.000
MHN C6 C7 C8 111.000 3.000
MHN H71 C7 H72 107.900 3.000
MHN H71 C7 C8 109.470 3.000
MHN H72 C7 C8 109.470 3.000
MHN C7 C8 H81 109.470 3.000
MHN C7 C8 H82 109.470 3.000
MHN C7 C8 O1 109.470 3.000
MHN H81 C8 H82 107.900 3.000
MHN H81 C8 O1 109.470 3.000
MHN H82 C8 O1 109.470 3.000
MHN C8 O1 HO1 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
MHN var_1 H33 C3 C2 C4 179.946 20.000 3
MHN var_2 C3 C2 C1 H11 59.948 20.000 3
MHN var_3 C3 C2 C4 C5 -59.959 20.000 3
MHN var_4 C2 C4 C5 C6 179.981 20.000 3
MHN var_5 C4 C5 C6 C7 179.965 20.000 3
MHN var_6 C5 C6 C7 C8 -179.981 20.000 3
MHN var_7 C6 C7 C8 O1 -179.960 20.000 3
MHN var_8 C7 C8 O1 HO1 -179.962 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
MHN chir_01 C2 C4 C1 C3 negativ
# ------------------------------------------------------
|
