WLE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	O1	sing	1.43Å	1.41Å
O1	C1	sing	1.36Å	1.41Å
C2	C1	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C6	C5	doub	1.39Å	1.38Å	Aromatic
C3	C4	doub	1.38Å	1.40Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C5	N1	sing	1.40Å	1.47Å
N1	C8	sing	1.35Å	1.45Å
O2	C8	doub	1.22Å	1.21Å
C8	N2	sing	1.35Å	1.44Å
N2	C9	sing	1.40Å	1.45Å
C9	C11	doub	1.39Å	1.38Å	Aromatic
C9	C12	sing	1.39Å	1.37Å	Aromatic
C11	C10	sing	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C10	C14	doub	1.38Å	1.41Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	S1	sing	1.76Å	1.80Å
N3	S1	sing	1.66Å	1.68Å
O3	S1	doub	1.42Å	1.50Å
S1	O4	doub	1.42Å	1.49Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C2	H1	sing	1.08Å	1.08Å
C3	H2	sing	1.08Å	1.08Å
C4	H3	sing	1.08Å	1.08Å
C6	H4	sing	1.08Å	1.08Å
C7	H5	sing	1.09Å	1.10Å
C7	H6	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
N1	H8	sing	0.97Å	1.00Å
N2	H9	sing	0.97Å	1.00Å
N3	H15	sing	0.97Å	1.00Å
N3	H14	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	O1	C1	113.2°	117.0°
O1	C7	H5	109.5°	109.4°
O1	C7	H6	109.5°	109.5°
O1	C7	H7	109.5°	109.5°
O1	C1	C2	120.5°	120.0°
O1	C1	C6	118.8°	120.0°
C1	C2	C3	119.2°	120.1°
C2	C1	C6	120.8°	120.0°
C1	C2	H1	120.4°	120.0°
C2	C3	C4	119.5°	120.1°
C3	C2	H1	120.4°	120.0°
C2	C3	H2	120.3°	119.9°
C1	C6	C5	120.6°	119.8°
C1	C6	H4	119.7°	120.1°
C6	C5	C4	118.8°	120.0°
C6	C5	N1	118.5°	120.0°
C5	C6	H4	119.7°	120.1°
C3	C4	C5	121.1°	120.0°
C4	C3	H2	120.2°	120.0°
C3	C4	H3	119.4°	120.0°
C4	C5	N1	122.8°	120.0°
C5	C4	H3	119.5°	120.0°
C5	N1	C8	119.7°	120.0°
C5	N1	H8	120.1°	120.0°
N1	C8	O2	122.1°	120.0°
N1	C8	N2	123.8°	120.0°
C8	N1	H8	120.1°	120.0°
O2	C8	N2	114.1°	120.1°
C8	N2	C9	135.2°	119.9°
C8	N2	H9	112.4°	120.1°
N2	C9	C11	127.9°	120.1°
N2	C9	C12	111.6°	120.1°
C9	N2	H9	112.4°	120.0°
C11	C9	C12	120.5°	119.9°
C9	C11	C10	118.9°	119.9°
C9	C11	H11	120.5°	120.0°
C9	C12	C13	121.2°	119.9°
C9	C12	H12	119.4°	120.1°
C11	C10	C14	120.1°	120.1°
C11	C10	H10	119.9°	120.0°
C10	C11	H11	120.6°	120.1°
C12	C13	C14	119.6°	120.1°
C13	C12	H12	119.4°	120.0°
C12	C13	H13	120.2°	119.9°
C10	C14	C13	119.7°	120.1°
C10	C14	S1	121.5°	120.0°
C14	C10	H10	120.0°	120.0°
C13	C14	S1	118.8°	120.0°
C14	C13	H13	120.2°	120.0°
C14	S1	N3	108.1°	107.2°
C14	S1	O3	105.4°	106.4°
C14	S1	O4	109.2°	106.4°
N3	S1	O3	109.5°	106.4°
N3	S1	O4	109.5°	106.4°
S1	N3	H15	109.5°	120.0°
S1	N3	H14	109.5°	120.0°
O3	S1	O4	114.8°	123.2°
H5	C7	H6	109.4°	109.4°
H5	C7	H7	109.5°	109.5°
H6	C7	H7	109.5°	109.5°
H15	N3	H14	109.4°	119.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	O1	C1	C2	36.4°	0.3°
C7	O1	C1	C6	143.4°	180.0°
O1	C7	H5	H6	120.0°	120.0°
O1	C7	H5	H7	120.0°	120.1°
O1	C7	H6	H7	120.0°	120.1°
O1	C1	C2	C6	179.8°	179.7°
O1	C1	C2	C3	179.9°	179.7°
O1	C1	C6	C5	179.5°	179.7°
O1	C1	C2	H1	0.1°	0.3°
O1	C1	C6	H4	0.5°	0.3°
C1	O1	C7	H5	180.0°	60.0°
C1	O1	C7	H6	60.0°	59.9°
C1	O1	C7	H7	60.0°	180.0°
C1	C2	C3	H1	180.0°	180.0°
C2	C1	C6	C5	0.2°	0.0°
C1	C2	C3	C4	0.5°	0.0°
C1	C2	C3	H2	179.5°	180.0°
C2	C1	C6	H4	179.8°	180.0°
C3	C2	C1	C6	0.1°	0.0°
C2	C3	C4	H2	180.0°	180.0°
C2	C3	C4	C5	0.6°	0.0°
C2	C3	C4	H3	179.4°	180.0°
C1	C6	C5	H4	180.0°	180.0°
C1	C6	C5	C4	0.2°	0.1°
C1	C6	C5	N1	179.4°	180.0°
C6	C1	C2	H1	179.9°	180.0°
C6	C5	C4	C3	0.2°	0.0°
C6	C5	C4	N1	179.2°	180.0°
C6	C5	N1	C8	149.6°	33.1°
C6	C5	C4	H3	179.8°	179.9°
C6	C5	N1	H8	30.4°	146.9°
C3	C4	C5	H3	180.0°	180.0°
C3	C4	C5	N1	178.9°	180.0°
C4	C3	C2	H1	179.5°	180.0°
C4	C5	N1	C8	31.3°	146.9°
C5	C4	C3	H2	179.4°	180.0°
C4	C5	C6	H4	179.8°	180.0°
C4	C5	N1	H8	148.7°	33.1°
C5	N1	C8	H8	180.0°	180.0°
C5	N1	C8	O2	0.4°	5.2°
C5	N1	C8	N2	179.8°	174.8°
N1	C5	C4	H3	1.1°	0.1°
N1	C5	C6	H4	0.6°	0.0°
N1	C8	O2	N2	179.9°	180.0°
N1	C8	N2	C9	1.5°	174.8°
N1	C8	N2	H9	178.5°	5.2°
O2	C8	N2	C9	178.4°	5.1°
O2	C8	N1	H8	179.7°	174.8°
O2	C8	N2	H9	1.6°	174.9°
C8	N2	C9	H9	180.0°	180.0°
C8	N2	C9	C11	26.5°	33.0°
C8	N2	C9	C12	156.6°	147.0°
N2	C8	N1	H8	0.2°	5.2°
N2	C9	C11	C12	176.7°	180.0°
N2	C9	C11	C10	176.1°	180.0°
N2	C9	C12	C13	177.6°	179.7°
N2	C9	C11	H11	3.9°	0.1°
N2	C9	C12	H12	2.4°	0.2°
C9	C11	C10	H11	180.0°	179.9°
C11	C9	C12	C13	0.5°	0.3°
C9	C11	C10	C14	2.6°	0.0°
C9	C11	C10	H10	177.4°	179.7°
C11	C9	C12	H12	179.6°	179.8°
C11	C9	N2	H9	153.5°	146.9°
C12	C9	C11	C10	0.5°	0.0°
C9	C12	C13	H12	180.0°	179.5°
C9	C12	C13	C14	0.7°	0.5°
C12	C9	C11	H11	179.5°	179.9°
C9	C12	C13	H13	179.3°	179.5°
C12	C9	N2	H9	23.4°	33.0°
C11	C10	C14	H10	180.0°	179.8°
C11	C10	C14	C13	3.8°	0.2°
C11	C10	C14	S1	178.4°	179.7°
C12	C13	C14	C10	2.8°	0.5°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	S1	179.4°	179.4°
C10	C14	C13	S1	177.8°	179.9°
C10	C14	S1	N3	129.6°	90.0°
C10	C14	S1	O3	12.6°	156.4°
C10	C14	S1	O4	111.3°	23.5°
C14	C10	C11	H11	177.4°	179.9°
C10	C14	C13	H13	177.2°	179.5°
C13	C14	S1	N3	52.6°	90.0°
C13	C14	S1	O3	169.6°	23.5°
C13	C14	S1	O4	66.5°	156.5°
C13	C14	C10	H10	176.2°	180.0°
C14	C13	C12	H12	179.3°	180.0°
C14	S1	N3	O3	114.4°	113.5°
C14	S1	N3	O4	118.9°	113.5°
C14	S1	O3	O4	120.3°	123.0°
S1	C14	C10	H10	1.6°	0.1°
S1	C14	C13	H13	0.6°	0.5°
C14	S1	N3	H15	180.0°	0.0°
C14	S1	N3	H14	60.0°	180.0°
N3	S1	O3	O4	123.6°	123.0°
S1	N3	H15	H14	120.0°	180.0°
O3	S1	N3	H15	65.6°	113.5°
O3	S1	N3	H14	54.4°	66.5°
O4	S1	N3	H15	61.1°	113.5°
O4	S1	N3	H14	178.9°	66.4°
H10	C10	C11	H11	2.6°	0.3°
H12	C12	C13	H13	0.7°	0.0°
H1	C2	C3	H2	0.5°	0.1°
H2	C3	C4	H3	0.6°	0.0°
H5	C7	H6	H7	120.0°	120.0°

Release date:	2023-09-27
Definition date:	2022-09-27
Last modified:	2023-09-22
Release status:	REL
Processing site:	RCSB
Derived from:	8EM3