L1U

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C12	sing	1.43Å	1.40Å
C12	C2	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.55Å
C2	S1	sing	1.85Å	1.82Å
C1	S2	sing	1.84Å	1.83Å
S1	AS	sing	2.28Å	2.23Å
S2	AS	sing	2.28Å	2.22Å
AS	C3	sing	1.99Å	1.96Å
C3	C4	doub	1.38Å	1.31Å	Aromatic
C3	C8	sing	1.38Å	1.52Å	Aromatic
C4	C5	sing	1.38Å	1.53Å	Aromatic
C8	C7	doub	1.38Å	1.31Å	Aromatic
C7	C6	sing	1.39Å	1.53Å	Aromatic
C5	C6	doub	1.39Å	1.32Å	Aromatic
C6	N1	sing	1.40Å	1.46Å
N1	C9	sing	1.38Å	1.46Å
N4	C9	doub	1.33Å	1.25Å	Aromatic
N4	C11	sing	1.33Å	1.45Å	Aromatic
C9	N2	sing	1.33Å	1.45Å	Aromatic
N5	C11	sing	1.38Å	1.45Å
C11	N3	doub	1.33Å	1.25Å	Aromatic
N2	C10	doub	1.33Å	1.25Å	Aromatic
N3	C10	sing	1.33Å	1.45Å	Aromatic
C10	N6	sing	1.38Å	1.45Å
C8	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N6	H4	sing	0.97Å	1.00Å
N6	H3	sing	0.97Å	1.00Å
N1	H5	sing	0.97Å	1.00Å
C2	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
C1	H10	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C7	H11	sing	1.08Å	1.08Å
N5	H13	sing	0.97Å	1.00Å
N5	H12	sing	0.97Å	1.00Å
C12	H14	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C12	C2	109.8°	109.5°
C12	O1	H8	109.5°	114.0°
O1	C12	H14	109.4°	109.5°
O1	C12	H15	109.4°	109.5°
C12	C2	C1	110.0°	108.9°
C12	C2	S1	108.4°	108.8°
C12	C2	H6	110.0°	108.8°
C2	C12	H14	109.4°	109.4°
C2	C12	H15	109.4°	109.4°
C1	C2	S1	112.2°	112.6°
C2	C1	S2	115.9°	115.1°
C1	C2	H6	109.6°	108.9°
C2	C1	H10	107.9°	108.3°
C2	C1	H9	107.8°	108.3°
C2	S1	AS	105.6°	94.0°
S1	C2	H6	106.5°	108.8°
C1	S2	AS	99.1°	96.0°
S2	C1	H10	107.8°	108.4°
S2	C1	H9	107.8°	108.3°
S1	AS	S2	91.0°	97.8°
S1	AS	C3	137.7°	109.5°
S2	AS	C3	130.6°	109.5°
AS	C3	C4	121.7°	119.9°
AS	C3	C8	118.6°	119.9°
C4	C3	C8	119.8°	120.2°
C3	C4	C5	120.2°	120.1°
C3	C4	H7	119.9°	120.0°
C3	C8	C7	119.9°	120.1°
C3	C8	H1	120.0°	119.9°
C4	C5	C6	120.5°	119.9°
C4	C5	H2	119.8°	120.0°
C5	C4	H7	119.9°	119.9°
C8	C7	C6	121.3°	119.9°
C7	C8	H1	120.1°	120.0°
C8	C7	H11	119.4°	120.1°
C7	C6	C5	118.4°	119.8°
C7	C6	N1	115.4°	120.1°
C6	C7	H11	119.4°	120.0°
C5	C6	N1	126.2°	120.1°
C6	C5	H2	119.8°	120.0°
C6	N1	C9	129.2°	120.0°
C6	N1	H5	115.4°	119.9°
N1	C9	N4	124.5°	120.0°
N1	C9	N2	116.9°	120.0°
C9	N1	H5	115.4°	120.1°
C9	N4	C11	120.8°	120.0°
N4	C9	N2	118.6°	120.0°
N4	C11	N5	120.2°	119.9°
N4	C11	N3	120.1°	120.0°
C9	N2	C10	121.0°	120.0°
N5	C11	N3	119.7°	120.0°
C11	N5	H13	109.5°	120.0°
C11	N5	H12	109.5°	120.0°
C11	N3	C10	119.7°	120.0°
N2	C10	N3	119.8°	120.0°
N2	C10	N6	120.3°	120.0°
N3	C10	N6	119.9°	120.0°
C10	N6	H4	109.5°	120.0°
C10	N6	H3	109.5°	120.0°
H4	N6	H3	109.4°	120.0°
H10	C1	H9	109.4°	108.2°
H13	N5	H12	109.5°	120.0°
H14	C12	H15	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C12	C2	H14	120.0°	120.0°
O1	C12	C2	H15	120.1°	120.1°
O1	C12	C2	C1	70.3°	55.0°
O1	C12	C2	S1	166.7°	68.1°
O1	C12	C2	H6	50.5°	173.5°
O1	C12	H14	H15	119.9°	120.1°
C12	C2	C1	S1	120.8°	120.8°
C12	C2	C1	H6	121.0°	118.4°
C12	C2	S1	H6	118.3°	118.4°
C12	C2	C1	S2	88.8°	179.0°
C12	C2	S1	AS	118.2°	166.8°
C2	C12	O1	H8	180.0°	180.0°
C12	C2	C1	H10	32.2°	57.5°
C12	C2	C1	H9	150.3°	59.6°
C2	C12	H14	H15	119.8°	119.9°
C1	C2	S1	H6	119.9°	120.8°
C2	C1	S2	H10	121.0°	121.4°
C2	C1	S2	H9	121.0°	121.4°
C1	C2	S1	AS	3.5°	46.0°
C2	C1	S2	AS	43.3°	32.9°
C2	C1	H10	H9	117.1°	117.2°
C1	C2	C12	H14	169.7°	175.0°
C1	C2	C12	H15	49.8°	65.1°
S1	C2	C1	S2	32.0°	58.2°
C2	S1	AS	S2	18.4°	20.6°
C2	S1	AS	C3	171.1°	134.5°
S1	C2	C1	H10	153.0°	63.3°
S1	C2	C1	H9	88.9°	179.6°
S1	C2	C12	H14	46.6°	51.9°
S1	C2	C12	H15	73.3°	171.8°
C1	S2	AS	S1	31.4°	2.3°
C1	S2	AS	C3	157.0°	111.7°
S2	C1	C2	H6	150.2°	62.6°
S2	C1	H10	H9	117.1°	117.3°
S1	AS	S2	C3	171.6°	113.9°
S1	AS	C3	C4	161.0°	90.0°
S1	AS	C3	C8	18.7°	90.0°
AS	S1	C2	H6	123.5°	74.8°
S2	AS	C3	C4	31.5°	16.2°
S2	AS	C3	C8	148.7°	163.8°
AS	S2	C1	H10	164.3°	88.6°
AS	S2	C1	H9	77.6°	154.2°
AS	C3	C4	C8	179.7°	180.0°
AS	C3	C4	C5	179.8°	179.4°
AS	C3	C8	C7	179.8°	180.0°
AS	C3	C8	H1	0.2°	0.2°
AS	C3	C4	H7	0.2°	0.2°
C3	C4	C5	H7	180.0°	179.2°
C4	C3	C8	C7	0.1°	0.0°
C3	C4	C5	C6	0.2°	0.9°
C4	C3	C8	H1	179.9°	179.8°
C3	C4	C5	H2	179.8°	179.2°
C8	C3	C4	C5	0.1°	0.6°
C3	C8	C7	H1	180.0°	179.8°
C3	C8	C7	C6	0.2°	0.3°
C8	C3	C4	H7	179.9°	179.8°
C3	C8	C7	H11	179.8°	179.8°
C4	C5	C6	C7	0.3°	0.5°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	N1	179.4°	179.9°
C8	C7	C6	H11	180.0°	179.9°
C8	C7	C6	C5	0.3°	0.0°
C8	C7	C6	N1	179.5°	179.5°
C7	C6	C5	N1	179.1°	179.5°
C7	C6	N1	C9	166.8°	33.6°
C6	C7	C8	H1	179.8°	179.9°
C7	C6	C5	H2	179.7°	179.5°
C7	C6	N1	H5	13.2°	146.3°
C5	C6	N1	C9	14.1°	146.8°
C5	C6	N1	H5	165.9°	33.2°
C6	C5	C4	H7	179.8°	180.0°
C5	C6	C7	H11	179.7°	180.0°
C6	N1	C9	H5	180.0°	180.0°
C6	N1	C9	N4	27.3°	5.5°
C6	N1	C9	N2	154.7°	174.5°
N1	C6	C5	H2	0.6°	0.0°
N1	C6	C7	H11	0.5°	0.4°
N1	C9	N4	N2	177.9°	180.0°
N1	C9	N4	C11	179.3°	180.0°
N1	C9	N2	C10	179.4°	180.0°
C9	N4	C11	N5	179.3°	179.9°
C9	N4	C11	N3	0.9°	0.0°
N4	C9	N2	C10	1.3°	0.0°
N4	C9	N1	H5	152.7°	174.5°
C11	N4	C9	N2	1.4°	0.0°
N4	C11	N5	N3	179.8°	179.9°
N4	C11	N3	C10	0.1°	0.0°
N4	C11	N5	H13	0.0°	180.0°
N4	C11	N5	H12	120.0°	0.1°
C9	N2	C10	N3	0.6°	0.0°
C9	N2	C10	N6	179.5°	180.0°
N2	C9	N1	H5	25.3°	5.5°
N5	C11	N3	C10	180.0°	179.9°
C11	N5	H13	H12	120.0°	179.9°
C11	N3	C10	N2	0.1°	0.0°
C11	N3	C10	N6	180.0°	180.0°
N3	C11	N5	H13	179.8°	0.1°
N3	C11	N5	H12	60.2°	180.0°
N2	C10	N3	N6	179.9°	180.0°
N2	C10	N6	H4	0.0°	0.0°
N2	C10	N6	H3	120.0°	180.0°
N3	C10	N6	H4	179.9°	180.0°
N3	C10	N6	H3	59.9°	0.0°
C10	N6	H4	H3	120.0°	180.0°
H1	C8	C7	H11	0.2°	0.0°
H2	C5	C4	H7	0.2°	0.1°
H6	C2	C1	H10	88.9°	175.9°
H6	C2	C1	H9	29.2°	58.8°
H6	C2	C12	H14	69.5°	66.5°
H6	C2	C12	H15	170.6°	53.4°
H8	O1	C12	H14	60.0°	60.0°
H8	O1	C12	H15	59.9°	60.0°

Release date:	2024-05-29
Definition date:	2023-08-21
Last modified:	2024-05-24
Release status:	REL
Processing site:	PDBC
Derived from:	8JY6