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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
MOP MOP '4-METHYLPENTANAL ' non-polymer 19 7 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_MOP
#
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
MOP O1 O O 0.000 0.000 0.000 0.000
MOP C1 C C1 0.000 -0.903 -0.635 0.487
MOP H1 H H 0.000 -0.913 -1.709 0.401
MOP C2 C CH2 0.000 -2.016 0.071 1.215
MOP H21 H H 0.000 -1.834 1.148 1.200
MOP H22 H H 0.000 -2.051 -0.276 2.250
MOP C3 C CH2 0.000 -3.348 -0.232 0.529
MOP H31 H H 0.000 -3.528 -1.309 0.545
MOP H32 H H 0.000 -3.311 0.115 -0.505
MOP C4 C CH1 0.000 -4.478 0.487 1.270
MOP H4 H H 0.000 -4.296 1.570 1.253
MOP CM4 C CH3 0.000 -4.529 0.001 2.719
MOP HM43 H H 0.000 -3.607 0.212 3.195
MOP HM42 H H 0.000 -5.312 0.498 3.231
MOP HM41 H H 0.000 -4.704 -1.044 2.736
MOP C5 C CH3 0.000 -5.811 0.184 0.583
MOP H53 H H 0.000 -5.777 0.521 -0.421
MOP H52 H H 0.000 -5.987 -0.861 0.597
MOP H51 H H 0.000 -6.594 0.680 1.095
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
MOP O1 n/a C1 START
MOP C1 O1 C2 .
MOP H1 C1 . .
MOP C2 C1 C3 .
MOP H21 C2 . .
MOP H22 C2 . .
MOP C3 C2 C4 .
MOP H31 C3 . .
MOP H32 C3 . .
MOP C4 C3 C5 .
MOP H4 C4 . .
MOP CM4 C4 HM41 .
MOP HM43 CM4 . .
MOP HM42 CM4 . .
MOP HM41 CM4 . .
MOP C5 C4 H51 .
MOP H53 C5 . .
MOP H52 C5 . .
MOP H51 C5 . 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
MOP C1 O1 double 1.220 0.020
MOP C2 C1 single 1.510 0.020
MOP H1 C1 single 1.077 0.020
MOP C3 C2 single 1.524 0.020
MOP H21 C2 single 1.092 0.020
MOP H22 C2 single 1.092 0.020
MOP C4 C3 single 1.524 0.020
MOP H31 C3 single 1.092 0.020
MOP H32 C3 single 1.092 0.020
MOP C5 C4 single 1.524 0.020
MOP CM4 C4 single 1.524 0.020
MOP H4 C4 single 1.099 0.020
MOP H51 C5 single 1.059 0.020
MOP H52 C5 single 1.059 0.020
MOP H53 C5 single 1.059 0.020
MOP HM41 CM4 single 1.059 0.020
MOP HM42 CM4 single 1.059 0.020
MOP HM43 CM4 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
MOP O1 C1 H1 123.000 3.000
MOP O1 C1 C2 120.500 3.000
MOP H1 C1 C2 120.000 3.000
MOP C1 C2 H21 109.470 3.000
MOP C1 C2 H22 109.470 3.000
MOP C1 C2 C3 109.470 3.000
MOP H21 C2 H22 107.900 3.000
MOP H21 C2 C3 109.470 3.000
MOP H22 C2 C3 109.470 3.000
MOP C2 C3 H31 109.470 3.000
MOP C2 C3 H32 109.470 3.000
MOP C2 C3 C4 111.000 3.000
MOP H31 C3 H32 107.900 3.000
MOP H31 C3 C4 109.470 3.000
MOP H32 C3 C4 109.470 3.000
MOP C3 C4 H4 108.340 3.000
MOP C3 C4 CM4 111.000 3.000
MOP C3 C4 C5 111.000 3.000
MOP H4 C4 CM4 108.340 3.000
MOP H4 C4 C5 108.340 3.000
MOP CM4 C4 C5 111.000 3.000
MOP C4 CM4 HM43 109.470 3.000
MOP C4 CM4 HM42 109.470 3.000
MOP C4 CM4 HM41 109.470 3.000
MOP HM43 CM4 HM42 109.470 3.000
MOP HM43 CM4 HM41 109.470 3.000
MOP HM42 CM4 HM41 109.470 3.000
MOP C4 C5 H53 109.470 3.000
MOP C4 C5 H52 109.470 3.000
MOP C4 C5 H51 109.470 3.000
MOP H53 C5 H52 109.470 3.000
MOP H53 C5 H51 109.470 3.000
MOP H52 C5 H51 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
MOP var_1 O1 C1 C2 C3 120.004 20.000 1
MOP var_2 C1 C2 C3 C4 179.993 20.000 3
MOP var_3 C2 C3 C4 C5 179.985 20.000 3
MOP var_4 C3 C4 CM4 HM41 -59.942 20.000 3
MOP var_5 C3 C4 C5 H51 179.968 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
MOP chir_01 C4 C3 C5 CM4 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
MOP plan-1 C1 0.020
MOP plan-1 O1 0.000
MOP plan-1 C2 0.000
MOP plan-1 H1 0.000
# ------------------------------------------------------
|
