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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
LZL LZL '7-(2,5-dihydropyrrol-1-yl)-6-phenyl-' non-polymer 37 22 .
# ------------------------------------------------------
# ------------------------------------------------------
#
# --- DESCRIPTION OF MONOMERS ---
#
data_comp_LZL
#
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
LZL N22 N NH2 0.000 0.000 0.000 0.000
LZL H221 H H 0.000 -0.243 -0.529 0.825
LZL H222 H H 0.000 0.845 -0.216 -0.509
LZL C21 C CR6 0.000 -0.808 0.999 -0.424
LZL N18 N NRD6 0.000 -1.449 0.858 -1.608
LZL C12 C CR66 0.000 -2.257 1.840 -2.056
LZL C9 C CR66 0.000 -2.428 3.066 -1.231
LZL C15 C CR16 0.000 -1.744 3.145 -0.024
LZL H15 H H 0.000 -1.842 4.017 0.611
LZL N20 N NRD6 0.000 -0.958 2.116 0.342
LZL N6 N NRD6 0.000 -2.900 1.715 -3.233
LZL C2 C CR6 0.000 -3.720 2.681 -3.714
LZL N5 N N 0.000 -4.343 2.415 -4.957
LZL C10 C CH2 0.000 -3.590 1.956 -6.084
LZL H101 H H 0.000 -2.817 1.232 -5.820
LZL H102 H H 0.000 -3.145 2.767 -6.665
LZL C16 C C1 0.000 -4.578 1.328 -6.840
LZL H16 H H 0.000 -4.491 0.413 -7.402
LZL C17 C C1 0.000 -5.676 2.119 -6.716
LZL H17 H H 0.000 -6.360 2.438 -7.484
LZL C11 C CH2 0.000 -5.703 2.416 -5.366
LZL H112 H H 0.000 -6.256 1.663 -4.801
LZL H111 H H 0.000 -6.139 3.400 -5.181
LZL C1 C CR6 0.000 -3.918 3.932 -2.904
LZL C4 C CR16 0.000 -3.255 4.085 -1.686
LZL H4 H H 0.000 -3.383 4.988 -1.102
LZL C3 C CR6 0.000 -4.778 5.045 -3.372
LZL C7 C CR16 0.000 -4.331 5.792 -4.467
LZL H7 H H 0.000 -3.389 5.548 -4.941
LZL C13 C CR16 0.000 -5.100 6.850 -4.947
LZL H13 H H 0.000 -4.764 7.425 -5.801
LZL C19 C CR16 0.000 -6.304 7.161 -4.321
LZL H19 H H 0.000 -6.903 7.984 -4.691
LZL C14 C CR16 0.000 -6.747 6.425 -3.222
LZL H14 H H 0.000 -7.686 6.676 -2.744
LZL C8 C CR16 0.000 -5.979 5.365 -2.741
LZL H8 H H 0.000 -6.314 4.794 -1.884
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
LZL N22 n/a C21 START
LZL H221 N22 . .
LZL H222 N22 . .
LZL C21 N22 N18 .
LZL N18 C21 C12 .
LZL C12 N18 N6 .
LZL C9 C12 C15 .
LZL C15 C9 N20 .
LZL H15 C15 . .
LZL N20 C15 . .
LZL N6 C12 C2 .
LZL C2 N6 C1 .
LZL N5 C2 C10 .
LZL C10 N5 C16 .
LZL H101 C10 . .
LZL H102 C10 . .
LZL C16 C10 C17 .
LZL H16 C16 . .
LZL C17 C16 C11 .
LZL H17 C17 . .
LZL C11 C17 H111 .
LZL H112 C11 . .
LZL H111 C11 . .
LZL C1 C2 C3 .
LZL C4 C1 H4 .
LZL H4 C4 . .
LZL C3 C1 C7 .
LZL C7 C3 C13 .
LZL H7 C7 . .
LZL C13 C7 C19 .
LZL H13 C13 . .
LZL C19 C13 C14 .
LZL H19 C19 . .
LZL C14 C19 C8 .
LZL H14 C14 . .
LZL C8 C14 H8 .
LZL H8 C8 . END
LZL C21 N20 . ADD
LZL C9 C4 . ADD
LZL N5 C11 . ADD
LZL C3 C8 . 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
LZL C21 N22 single 1.355 0.020
LZL C21 N20 single 1.350 0.020
LZL N18 C21 double 1.350 0.020
LZL N20 C15 double 1.337 0.020
LZL C15 C9 single 1.390 0.020
LZL C9 C4 single 1.390 0.020
LZL C9 C12 double 1.490 0.020
LZL C4 C1 double 1.390 0.020
LZL C12 N18 single 1.350 0.020
LZL N6 C12 single 1.350 0.020
LZL C2 N6 double 1.350 0.020
LZL N5 C2 single 1.400 0.020
LZL C1 C2 single 1.487 0.020
LZL N5 C11 single 1.455 0.020
LZL C10 N5 single 1.455 0.020
LZL C11 C17 single 1.510 0.020
LZL C17 C16 double 1.330 0.020
LZL C16 C10 single 1.510 0.020
LZL C3 C1 single 1.487 0.020
LZL C3 C8 single 1.390 0.020
LZL C7 C3 double 1.390 0.020
LZL C8 C14 double 1.390 0.020
LZL C14 C19 single 1.390 0.020
LZL C19 C13 double 1.390 0.020
LZL C13 C7 single 1.390 0.020
LZL H221 N22 single 1.010 0.020
LZL H222 N22 single 1.010 0.020
LZL H15 C15 single 1.083 0.020
LZL H4 C4 single 1.083 0.020
LZL H111 C11 single 1.092 0.020
LZL H112 C11 single 1.092 0.020
LZL H101 C10 single 1.092 0.020
LZL H102 C10 single 1.092 0.020
LZL H17 C17 single 1.077 0.020
LZL H16 C16 single 1.077 0.020
LZL H8 C8 single 1.083 0.020
LZL H7 C7 single 1.083 0.020
LZL H14 C14 single 1.083 0.020
LZL H19 C19 single 1.083 0.020
LZL H13 C13 single 1.083 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
LZL H221 N22 H222 120.000 3.000
LZL H221 N22 C21 120.000 3.000
LZL H222 N22 C21 120.000 3.000
LZL N22 C21 N18 120.000 3.000
LZL N22 C21 N20 120.000 3.000
LZL N18 C21 N20 120.000 3.000
LZL C21 N18 C12 120.000 3.000
LZL N18 C12 C9 120.000 3.000
LZL N18 C12 N6 120.000 3.000
LZL C9 C12 N6 120.000 3.000
LZL C12 C9 C15 120.000 3.000
LZL C12 C9 C4 120.000 3.000
LZL C15 C9 C4 120.000 3.000
LZL C9 C15 H15 120.000 3.000
LZL C9 C15 N20 120.000 3.000
LZL H15 C15 N20 120.000 3.000
LZL C15 N20 C21 120.000 3.000
LZL C12 N6 C2 120.000 3.000
LZL N6 C2 N5 120.000 3.000
LZL N6 C2 C1 120.000 3.000
LZL N5 C2 C1 120.000 3.000
LZL C2 N5 C10 120.000 3.000
LZL C2 N5 C11 120.000 3.000
LZL C10 N5 C11 120.000 3.000
LZL N5 C10 H101 109.470 3.000
LZL N5 C10 H102 109.470 3.000
LZL N5 C10 C16 109.500 3.000
LZL H101 C10 H102 107.900 3.000
LZL H101 C10 C16 109.470 3.000
LZL H102 C10 C16 109.470 3.000
LZL C10 C16 H16 120.000 3.000
LZL C10 C16 C17 120.000 3.000
LZL H16 C16 C17 120.000 3.000
LZL C16 C17 H17 120.000 3.000
LZL C16 C17 C11 120.000 3.000
LZL H17 C17 C11 120.000 3.000
LZL C17 C11 H112 109.470 3.000
LZL C17 C11 H111 109.470 3.000
LZL C17 C11 N5 109.500 3.000
LZL H112 C11 H111 107.900 3.000
LZL H112 C11 N5 109.470 3.000
LZL H111 C11 N5 109.470 3.000
LZL C2 C1 C4 120.000 3.000
LZL C2 C1 C3 120.000 3.000
LZL C4 C1 C3 120.000 3.000
LZL C1 C4 H4 120.000 3.000
LZL C1 C4 C9 120.000 3.000
LZL H4 C4 C9 120.000 3.000
LZL C1 C3 C7 120.000 3.000
LZL C1 C3 C8 120.000 3.000
LZL C7 C3 C8 120.000 3.000
LZL C3 C7 H7 120.000 3.000
LZL C3 C7 C13 120.000 3.000
LZL H7 C7 C13 120.000 3.000
LZL C7 C13 H13 120.000 3.000
LZL C7 C13 C19 120.000 3.000
LZL H13 C13 C19 120.000 3.000
LZL C13 C19 H19 120.000 3.000
LZL C13 C19 C14 120.000 3.000
LZL H19 C19 C14 120.000 3.000
LZL C19 C14 H14 120.000 3.000
LZL C19 C14 C8 120.000 3.000
LZL H14 C14 C8 120.000 3.000
LZL C14 C8 H8 120.000 3.000
LZL C14 C8 C3 120.000 3.000
LZL H8 C8 C3 120.000 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
LZL CONST_1 H222 N22 C21 N18 66.274 0.000 0
LZL CONST_2 N22 C21 N20 C15 180.000 0.000 0
LZL CONST_3 N22 C21 N18 C12 180.000 0.000 0
LZL CONST_4 C21 N18 C12 N6 180.000 0.000 0
LZL CONST_5 N18 C12 C9 C15 0.000 0.000 0
LZL CONST_6 C12 C9 C4 C1 0.000 0.000 0
LZL CONST_7 C12 C9 C15 N20 0.000 0.000 0
LZL CONST_8 C9 C15 N20 C21 0.000 0.000 0
LZL CONST_9 N18 C12 N6 C2 180.000 0.000 0
LZL CONST_10 C12 N6 C2 C1 0.000 0.000 0
LZL var_1 N6 C2 N5 C10 -49.388 20.000 1
LZL var_2 C2 N5 C11 C17 180.000 20.000 1
LZL var_3 C2 N5 C10 C16 150.000 20.000 1
LZL var_4 N5 C10 C16 C17 30.000 20.000 1
LZL var_5 C10 C16 C17 C11 -30.000 20.000 1
LZL var_6 C16 C17 C11 N5 30.000 20.000 1
LZL CONST_11 N6 C2 C1 C3 180.000 0.000 0
LZL CONST_12 C2 C1 C4 C9 0.000 0.000 0
LZL CONST_13 C2 C1 C3 C7 0.000 0.000 0
LZL CONST_14 C1 C3 C8 C14 180.000 0.000 0
LZL CONST_15 C1 C3 C7 C13 180.000 0.000 0
LZL CONST_16 C3 C7 C13 C19 0.000 0.000 0
LZL CONST_17 C7 C13 C19 C14 0.000 0.000 0
LZL CONST_18 C13 C19 C14 C8 0.000 0.000 0
LZL CONST_19 C19 C14 C8 C3 0.000 0.000 0
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
LZL plan-1 N22 0.020
LZL plan-1 C21 0.020
LZL plan-1 H221 0.020
LZL plan-1 H222 0.020
LZL plan-2 C21 0.020
LZL plan-2 N22 0.020
LZL plan-2 N20 0.020
LZL plan-2 N18 0.020
LZL plan-2 C15 0.020
LZL plan-2 C9 0.020
LZL plan-2 H15 0.020
LZL plan-2 C4 0.020
LZL plan-2 C12 0.020
LZL plan-2 N6 0.020
LZL plan-2 C2 0.020
LZL plan-2 C1 0.020
LZL plan-2 H4 0.020
LZL plan-2 N5 0.020
LZL plan-2 C3 0.020
LZL plan-2 H221 0.020
LZL plan-2 H222 0.020
LZL plan-3 N5 0.020
LZL plan-3 C2 0.020
LZL plan-3 C11 0.020
LZL plan-3 C10 0.020
LZL plan-4 C17 0.020
LZL plan-4 C11 0.020
LZL plan-4 C16 0.020
LZL plan-4 H17 0.020
LZL plan-4 H16 0.020
LZL plan-5 C16 0.020
LZL plan-5 C17 0.020
LZL plan-5 C10 0.020
LZL plan-5 H16 0.020
LZL plan-5 H17 0.020
LZL plan-6 C3 0.020
LZL plan-6 C1 0.020
LZL plan-6 C8 0.020
LZL plan-6 C7 0.020
LZL plan-6 C14 0.020
LZL plan-6 C19 0.020
LZL plan-6 C13 0.020
LZL plan-6 H8 0.020
LZL plan-6 H14 0.020
LZL plan-6 H19 0.020
LZL plan-6 H13 0.020
LZL plan-6 H7 0.020
# ------------------------------------------------------
|
