YOX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	1.38Å	Aromatic
C1	C6	sing	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.41Å	Aromatic
C3	C4	doub	1.38Å	1.37Å	Aromatic
C4	C5	sing	1.39Å	1.40Å	Aromatic
C4	I1	sing	2.10Å	2.11Å
C5	C6	doub	1.40Å	1.41Å	Aromatic
C5	N1	sing	1.38Å	1.38Å	Aromatic
C6	C8	sing	1.47Å	1.44Å	Aromatic
N1	C7	sing	1.36Å	1.38Å	Aromatic
C7	C8	doub	1.36Å	1.36Å	Aromatic
C7	C9	sing	1.51Å	1.50Å
C8	C10	sing	1.43Å	1.42Å
C9	C11	sing	1.54Å	1.53Å
C9	C14	sing	1.55Å	1.53Å
C10	N2	trip	1.14Å	1.15Å
C11	C12	sing	1.54Å	1.53Å
C12	C13	sing	1.54Å	1.49Å
C13	C14	sing	1.55Å	1.53Å
C1	H1	sing	1.08Å	1.08Å
C11	H7	sing	1.09Å	1.10Å
C11	H6	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C12	H8	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C9	H5	sing	1.09Å	1.10Å
N1	H4	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	119.0°	119.7°
C1	C2	C3	120.5°	120.3°
C2	C1	H1	120.5°	120.1°
C1	C2	H2	119.8°	119.8°
C1	C6	C5	120.5°	120.1°
C1	C6	C8	132.7°	134.0°
C6	C1	H1	120.5°	120.2°
C2	C3	C4	121.4°	120.6°
C3	C2	H2	119.7°	119.9°
C2	C3	H3	119.3°	119.7°
C3	C4	C5	118.2°	120.0°
C3	C4	I1	119.0°	120.0°
C4	C3	H3	119.3°	119.7°
C5	C4	I1	122.8°	120.0°
C4	C5	C6	120.5°	119.3°
C4	C5	N1	132.6°	133.2°
C6	C5	N1	106.9°	107.4°
C5	C6	C8	106.8°	105.9°
C5	N1	C7	110.0°	110.4°
C5	N1	H4	125.0°	124.8°
C6	C8	C7	107.8°	106.5°
C6	C8	C10	126.8°	126.7°
N1	C7	C8	108.5°	109.7°
N1	C7	C9	126.3°	125.2°
C7	N1	H4	125.0°	124.8°
C8	C7	C9	125.2°	125.1°
C7	C8	C10	125.4°	126.8°
C7	C9	C11	118.2°	110.5°
C7	C9	C14	116.8°	110.4°
C7	C9	H5	106.9°	110.5°
C8	C10	N2	176.0°	179.9°
C11	C9	C14	100.7°	104.2°
C9	C11	C12	103.3°	106.6°
C9	C11	H7	111.0°	110.0°
C9	C11	H6	111.0°	110.1°
C11	C9	H5	106.6°	110.5°
C9	C14	C13	103.2°	102.8°
C9	C14	H12	111.0°	110.7°
C9	C14	H13	111.0°	110.9°
C14	C9	H5	106.7°	110.6°
C11	C12	C13	106.7°	106.6°
C12	C11	H7	111.0°	110.1°
C12	C11	H6	111.0°	110.0°
C11	C12	H9	110.2°	110.1°
C11	C12	H8	110.2°	110.0°
C12	C13	C14	105.9°	104.1°
C13	C12	H9	110.2°	110.1°
C13	C12	H8	110.1°	110.0°
C12	C13	H11	110.3°	110.5°
C12	C13	H10	110.4°	110.5°
C14	C13	H11	110.4°	110.4°
C14	C13	H10	110.3°	110.5°
C13	C14	H12	111.0°	110.8°
C13	C14	H13	111.0°	110.7°
H7	C11	H6	109.5°	110.1°
H9	C12	H8	109.4°	110.0°
H11	C13	H10	109.4°	110.6°
H12	C14	H13	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	180.0°	179.8°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	C6	C5	0.7°	0.0°
C2	C1	C6	C8	179.6°	179.9°
C1	C2	C3	H3	179.7°	180.0°
C6	C1	C2	C3	0.5°	0.0°
C1	C6	C5	C4	0.6°	0.0°
C1	C6	C5	C8	179.8°	180.0°
C1	C6	C5	N1	179.8°	180.0°
C1	C6	C8	C7	179.4°	180.0°
C1	C6	C8	C10	2.8°	0.1°
C6	C1	C2	H2	179.5°	180.0°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	0.2°	0.0°
C2	C3	C4	I1	180.0°	180.0°
C3	C2	C1	H1	179.5°	179.8°
C3	C4	C5	I1	179.8°	180.0°
C3	C4	C5	C6	0.4°	0.0°
C3	C4	C5	N1	179.9°	180.0°
C4	C3	C2	H2	179.7°	180.0°
C4	C5	C6	N1	179.6°	180.0°
C4	C5	C6	C8	179.6°	180.0°
C4	C5	N1	C7	179.9°	179.9°
C5	C4	C3	H3	179.8°	180.0°
C4	C5	N1	H4	0.1°	0.0°
I1	C4	C5	C6	179.8°	180.0°
I1	C4	C5	N1	0.3°	0.0°
I1	C4	C3	H3	0.0°	0.0°
C6	C5	N1	C7	0.3°	0.1°
C5	C6	C8	C7	0.4°	0.0°
C5	C6	C8	C10	177.0°	180.0°
C5	C6	C1	H1	179.3°	179.8°
C6	C5	N1	H4	179.7°	180.0°
N1	C5	C6	C8	0.1°	0.1°
C5	N1	C7	H4	180.0°	179.9°
C5	N1	C7	C8	0.6°	0.1°
C5	N1	C7	C9	178.6°	180.0°
C6	C8	C7	N1	0.6°	0.0°
C6	C8	C7	C10	176.7°	180.0°
C6	C8	C7	C9	178.6°	180.0°
C6	C8	C10	N2	104.5°	111.6°
C8	C6	C1	H1	0.4°	0.3°
N1	C7	C8	C9	179.2°	179.9°
N1	C7	C8	C10	177.3°	179.9°
N1	C7	C9	C11	94.3°	59.9°
N1	C7	C9	C14	26.3°	54.8°
N1	C7	C9	H5	145.6°	177.5°
C8	C7	C9	C11	86.6°	120.0°
C8	C7	C9	C14	152.8°	125.3°
C7	C8	C10	N2	71.6°	68.4°
C8	C7	C9	H5	33.5°	2.6°
C8	C7	N1	H4	179.4°	180.0°
C9	C7	C8	C10	1.9°	0.0°
C7	C9	C11	C14	128.5°	118.6°
C7	C9	C11	H5	120.3°	122.6°
C7	C9	C14	H5	119.4°	122.6°
C7	C9	C11	C12	170.1°	142.2°
C7	C9	C14	C13	172.7°	156.6°
C7	C9	C11	H7	51.1°	98.5°
C7	C9	C11	H6	70.9°	23.0°
C7	C9	C14	H12	68.3°	38.3°
C7	C9	C14	H13	53.7°	85.0°
C9	C7	N1	H4	1.4°	0.1°
C11	C9	C14	H5	111.2°	118.7°
C9	C11	C12	H7	119.0°	119.3°
C9	C11	C12	H6	119.0°	119.3°
C9	C11	C12	C13	24.5°	0.1°
C11	C9	C14	C13	43.3°	38.0°
C9	C11	H7	H6	122.9°	121.5°
C9	C11	C12	H9	144.1°	119.3°
C9	C11	C12	H8	95.1°	119.3°
C11	C9	C14	H12	162.3°	80.4°
C11	C9	C14	H13	75.7°	156.3°
C14	C9	C11	C12	41.5°	23.6°
C9	C14	C13	C12	28.8°	38.0°
C9	C14	C13	H12	119.0°	118.3°
C9	C14	C13	H13	119.0°	118.5°
C14	C9	C11	H7	77.5°	142.9°
C14	C9	C11	H6	160.5°	95.6°
C9	C14	C13	H11	148.2°	156.6°
C9	C14	C13	H10	90.7°	80.7°
C9	C14	H12	H13	122.9°	123.4°
C11	C12	C13	H9	119.6°	119.4°
C11	C12	C13	H8	119.6°	119.3°
C11	C12	C13	C14	2.6°	23.7°
C12	C11	H7	H6	122.8°	121.4°
C11	C12	H9	H8	121.3°	121.4°
C11	C12	C13	H11	122.1°	142.3°
C11	C12	C13	H10	116.8°	95.0°
C12	C11	C9	H5	69.6°	95.2°
C12	C13	C14	H11	119.4°	118.6°
C12	C13	C14	H10	119.5°	118.7°
C13	C12	C11	H7	94.6°	119.2°
C13	C12	C11	H6	143.5°	119.3°
C13	C12	H9	H8	121.2°	121.4°
C12	C13	H11	H10	121.6°	122.7°
C12	C13	C14	H12	147.8°	80.4°
C12	C13	C14	H13	90.2°	156.5°
C14	C13	C12	H9	116.9°	95.7°
C14	C13	C12	H8	122.2°	142.9°
C14	C13	H11	H10	121.6°	122.7°
C13	C14	H12	H13	122.9°	123.2°
C13	C14	C9	H5	67.8°	80.8°
H1	C1	C2	H2	0.5°	0.3°
H7	C11	C12	H9	25.0°	121.4°
H7	C11	C12	H8	145.9°	0.0°
H7	C11	C9	H5	171.3°	24.1°
H6	C11	C12	H9	96.9°	0.0°
H6	C11	C12	H8	23.9°	121.4°
H6	C11	C9	H5	49.4°	145.5°
H9	C12	C13	H11	2.5°	22.9°
H9	C12	C13	H10	123.6°	145.6°
H8	C12	C13	H11	118.3°	98.5°
H8	C12	C13	H10	2.8°	24.2°
H11	C13	C14	H12	92.8°	38.3°
H11	C13	C14	H13	29.3°	84.9°
H10	C13	C14	H12	28.3°	161.0°
H10	C13	C14	H13	150.4°	37.8°
H12	C14	C9	H5	51.2°	160.8°
H13	C14	C9	H5	173.2°	37.6°
H2	C2	C3	H3	0.3°	0.0°

Release date:	2024-09-25
Definition date:	2023-12-08
Last modified:	2024-09-20
Release status:	REL
Processing site:	PDBE
Derived from:	8R8E