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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
Z73 Z73 '2-methoxy-6,7-dimethyl-9-propylimida' non-polymer 38 20 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_Z73
#
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
Z73 C20 C CH3 0.000 0.000 0.000 0.000
Z73 H20 H H 0.000 -0.393 -0.596 0.782
Z73 H20A H H 0.000 -0.357 -0.359 -0.930
Z73 H20B H H 0.000 1.058 -0.051 0.015
Z73 O19 O O2 0.000 -0.415 1.355 0.179
Z73 C7 C CR6 0.000 -1.749 1.596 0.184
Z73 C9 C CR16 0.000 -2.209 2.899 0.353
Z73 H9 H H 0.000 -1.506 3.713 0.479
Z73 C10 C CR16 0.000 -3.567 3.145 0.358
Z73 H10 H H 0.000 -3.948 4.150 0.488
Z73 C5 C CR66 0.000 -4.440 2.060 0.192
Z73 N3 N NRD6 0.000 -5.784 2.252 0.191
Z73 C1 C CR6 0.000 -6.612 1.253 0.036
Z73 C14 C CH3 0.000 -8.097 1.508 0.035
Z73 H14B H H 0.000 -8.288 2.481 -0.338
Z73 H14A H H 0.000 -8.578 0.793 -0.580
Z73 H14 H H 0.000 -8.469 1.430 1.024
Z73 N8 N NRD6 0.000 -2.591 0.589 0.027
Z73 C6 C CR66 0.000 -3.902 0.773 0.025
Z73 N4 N NR56 0.000 -4.766 -0.298 -0.140
Z73 C11 C CR5 0.000 -4.594 -1.620 -0.319
Z73 C16 C CH2 0.000 -3.263 -2.324 -0.389
Z73 H16 H H 0.000 -2.514 -1.645 -0.801
Z73 H16A H H 0.000 -3.350 -3.202 -1.033
Z73 C17 C CH2 0.000 -2.842 -2.760 1.016
Z73 H17 H H 0.000 -3.593 -3.438 1.426
Z73 H171 H H 0.000 -2.757 -1.881 1.659
Z73 C18 C CH3 0.000 -1.491 -3.475 0.945
Z73 H181 H H 0.000 -0.760 -2.818 0.546
Z73 H18A H H 0.000 -1.196 -3.778 1.917
Z73 H18 H H 0.000 -1.571 -4.329 0.322
Z73 N12 N NRD5 0.000 -5.764 -2.198 -0.422
Z73 C13 C CR5 0.000 -6.732 -1.286 -0.316
Z73 C2 C CR56 0.000 -6.129 -0.061 -0.135
Z73 C15 C CH3 0.000 -8.214 -1.548 -0.382
Z73 H15B H H 0.000 -8.418 -2.521 -0.016
Z73 H15A H H 0.000 -8.726 -0.834 0.209
Z73 H15 H H 0.000 -8.541 -1.473 -1.387
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
Z73 C20 n/a O19 START
Z73 H20 C20 . .
Z73 H20A C20 . .
Z73 H20B C20 . .
Z73 O19 C20 C7 .
Z73 C7 O19 N8 .
Z73 C9 C7 C10 .
Z73 H9 C9 . .
Z73 C10 C9 C5 .
Z73 H10 C10 . .
Z73 C5 C10 N3 .
Z73 N3 C5 C1 .
Z73 C1 N3 C14 .
Z73 C14 C1 H14 .
Z73 H14B C14 . .
Z73 H14A C14 . .
Z73 H14 C14 . .
Z73 N8 C7 C6 .
Z73 C6 N8 N4 .
Z73 N4 C6 C11 .
Z73 C11 N4 N12 .
Z73 C16 C11 C17 .
Z73 H16 C16 . .
Z73 H16A C16 . .
Z73 C17 C16 C18 .
Z73 H17 C17 . .
Z73 H171 C17 . .
Z73 C18 C17 H18 .
Z73 H181 C18 . .
Z73 H18A C18 . .
Z73 H18 C18 . .
Z73 N12 C11 C13 .
Z73 C13 N12 C15 .
Z73 C2 C13 . .
Z73 C15 C13 H15 .
Z73 H15B C15 . .
Z73 H15A C15 . .
Z73 H15 C15 . END
Z73 C1 C2 . ADD
Z73 C2 N4 . ADD
Z73 C5 C6 . 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
Z73 C1 C2 single 1.490 0.020
Z73 C2 N4 single 1.337 0.020
Z73 C2 C13 double 1.490 0.020
Z73 C1 N3 double 1.350 0.020
Z73 N3 C5 single 1.350 0.020
Z73 C11 N4 single 1.337 0.020
Z73 C5 C6 single 1.490 0.020
Z73 N4 C6 single 1.395 0.020
Z73 C6 N8 double 1.350 0.020
Z73 C7 O19 single 1.370 0.020
Z73 N8 C7 single 1.350 0.020
Z73 C9 C7 double 1.390 0.020
Z73 H9 C9 single 1.083 0.020
Z73 C5 C10 double 1.390 0.020
Z73 C10 C9 single 1.390 0.020
Z73 H10 C10 single 1.083 0.020
Z73 N12 C11 double 1.350 0.020
Z73 C16 C11 single 1.510 0.020
Z73 C13 N12 single 1.350 0.020
Z73 C15 C13 single 1.506 0.020
Z73 C14 C1 single 1.506 0.020
Z73 H14 C14 single 1.059 0.020
Z73 H14A C14 single 1.059 0.020
Z73 H14B C14 single 1.059 0.020
Z73 H15 C15 single 1.059 0.020
Z73 H15A C15 single 1.059 0.020
Z73 H15B C15 single 1.059 0.020
Z73 C17 C16 single 1.524 0.020
Z73 H16 C16 single 1.092 0.020
Z73 H16A C16 single 1.092 0.020
Z73 C18 C17 single 1.513 0.020
Z73 H17 C17 single 1.092 0.020
Z73 H18 C18 single 1.059 0.020
Z73 H18A C18 single 1.059 0.020
Z73 O19 C20 single 1.426 0.020
Z73 H20 C20 single 1.059 0.020
Z73 H20A C20 single 1.059 0.020
Z73 H20B C20 single 1.059 0.020
Z73 H171 C17 single 1.092 0.020
Z73 H181 C18 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
Z73 H20 C20 H20A 109.470 3.000
Z73 H20 C20 H20B 109.470 3.000
Z73 H20A C20 H20B 109.470 3.000
Z73 H20 C20 O19 109.470 3.000
Z73 H20A C20 O19 109.470 3.000
Z73 H20B C20 O19 109.470 3.000
Z73 C20 O19 C7 120.000 3.000
Z73 O19 C7 C9 120.000 3.000
Z73 O19 C7 N8 120.000 3.000
Z73 C9 C7 N8 120.000 3.000
Z73 C7 C9 H9 120.000 3.000
Z73 C7 C9 C10 120.000 3.000
Z73 H9 C9 C10 120.000 3.000
Z73 C9 C10 H10 120.000 3.000
Z73 C9 C10 C5 120.000 3.000
Z73 H10 C10 C5 120.000 3.000
Z73 C10 C5 N3 120.000 3.000
Z73 C10 C5 C6 120.000 3.000
Z73 N3 C5 C6 120.000 3.000
Z73 C5 N3 C1 120.000 3.000
Z73 N3 C1 C14 120.000 3.000
Z73 N3 C1 C2 120.000 3.000
Z73 C14 C1 C2 120.000 3.000
Z73 C1 C14 H14B 109.470 3.000
Z73 C1 C14 H14A 109.470 3.000
Z73 C1 C14 H14 109.470 3.000
Z73 H14B C14 H14A 109.470 3.000
Z73 H14B C14 H14 109.470 3.000
Z73 H14A C14 H14 109.470 3.000
Z73 C7 N8 C6 120.000 3.000
Z73 N8 C6 N4 120.000 3.000
Z73 N8 C6 C5 120.000 3.000
Z73 N4 C6 C5 120.000 3.000
Z73 C6 N4 C11 120.000 3.000
Z73 C6 N4 C2 120.000 3.000
Z73 C11 N4 C2 108.000 3.000
Z73 N4 C11 C16 126.000 3.000
Z73 N4 C11 N12 108.000 3.000
Z73 C16 C11 N12 126.000 3.000
Z73 C11 C16 H16 109.470 3.000
Z73 C11 C16 H16A 109.470 3.000
Z73 C11 C16 C17 109.470 3.000
Z73 H16 C16 H16A 107.900 3.000
Z73 H16 C16 C17 109.470 3.000
Z73 H16A C16 C17 109.470 3.000
Z73 C16 C17 H17 109.470 3.000
Z73 C16 C17 H171 109.470 3.000
Z73 C16 C17 C18 111.000 3.000
Z73 H17 C17 H171 107.900 3.000
Z73 H17 C17 C18 109.470 3.000
Z73 H171 C17 C18 109.470 3.000
Z73 C17 C18 H181 109.470 3.000
Z73 C17 C18 H18A 109.470 3.000
Z73 C17 C18 H18 109.470 3.000
Z73 H181 C18 H18A 109.470 3.000
Z73 H181 C18 H18 109.470 3.000
Z73 H18A C18 H18 109.470 3.000
Z73 C11 N12 C13 108.000 3.000
Z73 N12 C13 C2 108.000 3.000
Z73 N12 C13 C15 126.000 3.000
Z73 C2 C13 C15 108.000 3.000
Z73 C13 C2 C1 132.000 3.000
Z73 C13 C2 N4 108.000 3.000
Z73 C1 C2 N4 120.000 3.000
Z73 C13 C15 H15B 109.470 3.000
Z73 C13 C15 H15A 109.470 3.000
Z73 C13 C15 H15 109.470 3.000
Z73 H15B C15 H15A 109.470 3.000
Z73 H15B C15 H15 109.470 3.000
Z73 H15A C15 H15 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
Z73 var_1 H20B C20 O19 C7 179.997 20.000 1
Z73 var_2 C20 O19 C7 N8 -0.001 20.000 1
Z73 CONST_1 O19 C7 C9 C10 180.000 0.000 0
Z73 CONST_2 C7 C9 C10 C5 0.000 0.000 0
Z73 CONST_3 C9 C10 C5 N3 180.000 0.000 0
Z73 CONST_4 C10 C5 C6 N8 0.000 0.000 0
Z73 CONST_5 C10 C5 N3 C1 180.000 0.000 0
Z73 CONST_6 C5 N3 C1 C14 180.000 0.000 0
Z73 CONST_7 N3 C1 C2 C13 180.000 0.000 0
Z73 var_3 N3 C1 C14 H14 -90.224 20.000 1
Z73 CONST_8 O19 C7 N8 C6 180.000 0.000 0
Z73 CONST_9 C7 N8 C6 N4 180.000 0.000 0
Z73 CONST_10 N8 C6 N4 C11 0.000 0.000 0
Z73 CONST_11 C6 N4 C11 N12 180.000 0.000 0
Z73 var_4 N4 C11 C16 C17 90.051 20.000 2
Z73 var_5 C11 C16 C17 C18 -179.996 20.000 3
Z73 var_6 C16 C17 C18 H18 -60.035 20.000 3
Z73 CONST_12 N4 C11 N12 C13 0.000 0.000 0
Z73 CONST_13 C11 N12 C13 C15 180.000 0.000 0
Z73 CONST_14 N12 C13 C2 C1 180.000 0.000 0
Z73 CONST_15 C13 C2 N4 C6 180.000 0.000 0
Z73 var_7 N12 C13 C15 H15 -89.931 20.000 1
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
Z73 plan-1 C1 0.020
Z73 plan-1 C2 0.020
Z73 plan-1 N3 0.020
Z73 plan-1 C14 0.020
Z73 plan-1 N4 0.020
Z73 plan-1 C13 0.020
Z73 plan-1 C11 0.020
Z73 plan-1 N12 0.020
Z73 plan-1 C5 0.020
Z73 plan-1 C6 0.020
Z73 plan-1 C10 0.020
Z73 plan-1 C7 0.020
Z73 plan-1 N8 0.020
Z73 plan-1 C9 0.020
Z73 plan-1 O19 0.020
Z73 plan-1 H9 0.020
Z73 plan-1 H10 0.020
Z73 plan-1 C16 0.020
Z73 plan-1 C15 0.020
# ------------------------------------------------------
|
