A1IRV

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N19	S16	sing	1.66Å	1.61Å
C1	C2	sing	1.51Å	1.51Å
C1	C8	sing	1.53Å	1.47Å
C2	C7	doub	1.38Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C7	C6	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C6	C5	doub	1.38Å	1.40Å	Aromatic
N14	C12	doub	1.30Å	1.32Å
C4	C5	sing	1.38Å	1.40Å	Aromatic
C5	S16	sing	1.76Å	1.77Å
S16	O17	doub	1.42Å	1.43Å
S16	O18	doub	1.42Å	1.45Å
N15	C10	doub	1.30Å	1.32Å
N11	C10	sing	1.38Å	1.39Å
N11	C12	sing	1.38Å	1.37Å
C10	N9	sing	1.37Å	1.31Å
N9	C8	sing	1.46Å	1.45Å
C12	N13	sing	1.37Å	1.33Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.09Å	1.10Å
C8	H8	sing	1.09Å	1.10Å
N9	H9	sing	0.97Å	1.00Å
N11	H10	sing	0.97Å	1.00Å
N13	H11	sing	0.97Å	1.00Å
N13	H12	sing	0.97Å	1.00Å
N14	H13	sing	0.97Å	1.00Å
N15	H14	sing	0.97Å	1.00Å
N19	H15	sing	0.97Å	1.00Å
N19	H16	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N19	S16	C5	111.5°	107.2°
N19	S16	O17	104.1°	106.4°
N19	S16	O18	108.7°	106.4°
S16	N19	H15	109.5°	120.0°
S16	N19	H16	109.5°	120.0°
C2	C1	C8	115.7°	109.5°
C1	C2	C7	121.6°	120.1°
C1	C2	C3	120.0°	120.0°
C2	C1	H1	107.9°	109.5°
C2	C1	H2	107.9°	109.5°
C1	C8	N9	112.5°	109.5°
C8	C1	H1	107.9°	109.5°
C8	C1	H2	107.9°	109.4°
C1	C8	H7	108.7°	109.5°
C1	C8	H8	108.7°	109.4°
C7	C2	C3	118.4°	119.9°
C2	C7	C6	121.9°	120.0°
C2	C7	H6	119.1°	119.9°
C2	C3	C4	120.8°	120.0°
C2	C3	H3	119.6°	120.0°
C7	C6	C5	117.7°	120.0°
C7	C6	H5	121.1°	120.0°
C6	C7	H6	119.1°	120.0°
C3	C4	C5	119.6°	120.0°
C4	C3	H3	119.6°	120.0°
C3	C4	H4	120.2°	120.0°
C6	C5	C4	121.5°	120.0°
C6	C5	S16	117.9°	120.0°
C5	C6	H5	121.2°	120.1°
N14	C12	N11	113.9°	120.0°
N14	C12	N13	121.4°	120.0°
C12	N14	H13	112.0°	120.0°
C4	C5	S16	120.4°	120.0°
C5	C4	H4	120.2°	120.0°
C5	S16	O17	108.5°	106.4°
C5	S16	O18	105.4°	106.4°
O17	S16	O18	118.7°	123.1°
N15	C10	N11	116.9°	120.0°
N15	C10	N9	125.3°	120.0°
C10	N15	H14	112.0°	120.1°
C10	N11	C12	137.2°	120.0°
N11	C10	N9	117.5°	120.0°
C10	N11	H10	111.4°	120.0°
N11	C12	N13	124.6°	120.0°
C12	N11	H10	111.4°	120.0°
C10	N9	C8	126.3°	120.0°
C10	N9	H9	116.8°	120.0°
N9	C8	H7	108.7°	109.5°
N9	C8	H8	108.7°	109.5°
C8	N9	H9	116.9°	120.0°
C12	N13	H11	120.0°	120.0°
C12	N13	H12	120.0°	120.0°
H1	C1	H2	109.5°	109.5°
H7	C8	H8	109.5°	109.4°
H11	N13	H12	120.0°	120.0°
H15	N19	H16	109.4°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N19	S16	C5	C6	73.9°	90.0°
N19	S16	C5	C4	102.4°	90.0°
N19	S16	C5	O17	114.0°	113.5°
N19	S16	C5	O18	117.8°	113.6°
N19	S16	O17	O18	121.0°	123.0°
S16	N19	H15	H16	120.0°	180.0°
C2	C1	C8	H1	120.9°	120.1°
C2	C1	C8	H2	120.9°	120.0°
C1	C2	C7	C3	177.4°	179.8°
C1	C2	C7	C6	178.9°	179.7°
C1	C2	C3	C4	179.7°	180.0°
C2	C1	C8	N9	175.3°	180.0°
C2	C1	H1	H2	117.2°	120.1°
C1	C2	C3	H3	0.3°	0.0°
C1	C2	C7	H6	1.1°	0.1°
C2	C1	C8	H7	64.3°	59.9°
C2	C1	C8	H8	54.8°	60.0°
C8	C1	C2	C7	82.6°	90.0°
C8	C1	C2	C3	94.8°	89.8°
C1	C8	N9	C10	91.8°	180.0°
C1	C8	N9	H7	120.4°	120.1°
C1	C8	N9	H8	120.5°	120.0°
C8	C1	H1	H2	117.2°	119.9°
C1	C8	H7	H8	118.6°	119.9°
C1	C8	N9	H9	88.2°	0.0°
C2	C7	C6	H6	180.0°	179.8°
C7	C2	C3	C4	2.2°	0.2°
C2	C7	C6	C5	3.9°	0.4°
C7	C2	C1	H1	38.3°	150.0°
C7	C2	C1	H2	156.5°	29.9°
C7	C2	C3	H3	177.8°	179.8°
C2	C7	C6	H5	176.1°	179.8°
C3	C2	C7	C6	3.6°	0.4°
C2	C3	C4	H3	180.0°	180.0°
C2	C3	C4	C5	1.2°	0.0°
C3	C2	C1	H1	144.3°	30.2°
C3	C2	C1	H2	26.1°	150.3°
C2	C3	C4	H4	178.8°	179.9°
C3	C2	C7	H6	176.3°	179.7°
C7	C6	C5	H5	180.0°	179.8°
C7	C6	C5	C4	2.8°	0.2°
C7	C6	C5	S16	179.1°	179.8°
C3	C4	C5	C6	1.5°	0.0°
C3	C4	C5	H4	180.0°	179.9°
C3	C4	C5	S16	177.7°	180.0°
C6	C5	C4	S16	176.2°	179.9°
C6	C5	S16	O17	172.1°	23.6°
C6	C5	S16	O18	43.9°	156.5°
C6	C5	C4	H4	178.5°	180.0°
C5	C6	C7	H6	176.1°	179.8°
N14	C12	N11	C10	161.3°	0.0°
N14	C12	N11	N13	177.4°	180.0°
N14	C12	N11	H10	18.6°	180.0°
N14	C12	N13	H11	177.2°	180.0°
N14	C12	N13	H12	2.8°	0.0°
C4	C5	S16	O17	11.6°	156.5°
C4	C5	S16	O18	139.8°	23.6°
C5	C4	C3	H3	178.8°	180.0°
C4	C5	C6	H5	177.1°	180.0°
C5	S16	O17	O18	120.2°	122.9°
S16	C5	C4	H4	2.3°	0.1°
S16	C5	C6	H5	0.9°	0.0°
C5	S16	N19	H15	180.0°	0.0°
C5	S16	N19	H16	60.0°	180.0°
O17	S16	N19	H15	63.2°	113.6°
O17	S16	N19	H16	56.7°	66.5°
O18	S16	N19	H15	64.2°	113.5°
O18	S16	N19	H16	175.8°	66.4°
N15	C10	N11	N9	174.2°	180.0°
N15	C10	N11	C12	159.4°	0.0°
N15	C10	N9	C8	8.0°	0.0°
N15	C10	N9	H9	171.9°	180.0°
N15	C10	N11	H10	20.6°	180.0°
C10	N11	C12	H10	180.0°	180.0°
N11	C10	N9	C8	178.3°	180.0°
C10	N11	C12	N13	21.2°	180.0°
N11	C10	N9	H9	1.7°	0.0°
N11	C10	N15	H14	173.6°	180.0°
C12	N11	C10	N9	26.4°	180.0°
N11	C12	N13	H11	0.0°	0.0°
N11	C12	N13	H12	180.0°	180.0°
N11	C12	N14	H13	177.5°	180.0°
C10	N9	C8	H9	180.0°	180.0°
C10	N9	C8	H7	147.8°	60.0°
C10	N9	C8	H8	28.7°	60.0°
N9	C10	N11	H10	153.6°	0.0°
N9	C10	N15	H14	0.0°	0.0°
N9	C8	C1	H1	54.4°	60.0°
N9	C8	C1	H2	63.8°	60.0°
N9	C8	H7	H8	118.6°	120.0°
N13	C12	N11	H10	158.8°	0.0°
C12	N13	H11	H12	180.0°	180.0°
N13	C12	N14	H13	0.0°	0.0°
H1	C1	C8	H7	174.8°	180.0°
H1	C1	C8	H8	66.1°	60.0°
H2	C1	C8	H7	56.6°	60.1°
H2	C1	C8	H8	175.7°	NaN°
H3	C3	C4	H4	1.2°	0.1°
H5	C6	C7	H6	3.9°	0.0°
H7	C8	N9	H9	32.2°	120.0°
H8	C8	N9	H9	151.4°	120.0°

Release date:	2025-10-29
Definition date:	2024-10-14
Last modified:	2025-10-24
Release status:	REL
Processing site:	PDBE
Derived from:	9H0V