A1IG8

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C18	N2	sing	1.47Å	1.46Å
C15	S2	sing	1.84Å	1.86Å
C15	C14	sing	1.54Å	1.55Å
C15	N2	sing	1.50Å	1.47Å
S2	C16	sing	1.80Å	1.81Å
C14	C13	sing	1.52Å	1.53Å
C14	N1	sing	1.48Å	1.48Å
N2	FE3	sing	2.07Å	2.13Å
N2	C17	sing	1.49Å	1.48Å
C13	S1	sing	1.81Å	1.80Å
FE3	N1	sing	1.80Å	2.05Å
FE3	O1	sing	1.96Å	2.02Å
FE3	O21	sing	1.94Å	1.99Å
N1	C12	doub	1.27Å	1.28Å
S1	C12	sing	1.77Å	1.76Å
C16	C17	sing	1.55Å	1.57Å
C17	C19	sing	1.54Å	1.54Å
C12	C6	sing	1.47Å	1.47Å
O1	C1	sing	1.26Å	1.37Å
C6	C1	doub	1.42Å	1.43Å	Aromatic
C6	C5	sing	1.41Å	1.39Å	Aromatic
C1	C2	sing	1.42Å	1.39Å	Aromatic
O21	C19	sing	1.25Å	1.26Å
C5	C4	doub	1.39Å	1.39Å	Aromatic
C2	C3	doub	1.38Å	1.38Å	Aromatic
C19	O20	doub	1.25Å	1.25Å
C4	C3	sing	1.37Å	1.39Å	Aromatic
C4	H4	sing	0.94Å	1.08Å
C5	H5	sing	0.94Å	1.08Å
C13	H131	sing	0.97Å	1.10Å
C13	H132	sing	0.97Å	1.10Å
C15	H15	sing	1.00Å	1.10Å
C17	H17	sing	0.99Å	1.10Å
C2	H2	sing	0.94Å	1.08Å
C3	H3	sing	0.94Å	1.08Å
C14	H14	sing	0.99Å	1.10Å
C16	H162	sing	0.98Å	1.10Å
C16	H161	sing	0.98Å	1.10Å
C18	H182	sing	0.97Å	1.10Å
C18	H181	sing	0.97Å	1.10Å
C18	H183	sing	0.97Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C18	N2	C15	98.2°	115.9°
C18	N2	FE3	115.3°	100.8°
C18	N2	C17	106.9°	113.8°
N2	C18	H182	109.5°	109.7°
N2	C18	H181	109.5°	110.0°
N2	C18	H183	109.5°	110.0°
S2	C15	C14	116.9°	118.9°
S2	C15	N2	104.9°	104.7°
C15	S2	C16	96.2°	93.1°
S2	C15	H15	104.8°	105.8°
C14	C15	N2	113.1°	111.9°
C15	C14	C13	119.5°	120.4°
C15	C14	N1	111.0°	109.8°
C14	C15	H15	107.8°	104.7°
C15	C14	H14	107.1°	105.0°
C15	N2	FE3	107.2°	108.4°
C15	N2	C17	116.0°	113.2°
N2	C15	H15	108.8°	110.5°
S2	C16	C17	106.9°	105.5°
S2	C16	H162	110.1°	109.9°
S2	C16	H161	110.1°	109.9°
C13	C14	N1	103.5°	105.5°
C14	C13	S1	103.8°	104.3°
C14	C13	H131	110.9°	110.9°
C14	C13	H132	110.9°	111.5°
C13	C14	H14	107.3°	108.0°
C14	N1	FE3	106.9°	115.9°
C14	N1	C12	107.4°	112.1°
N1	C14	H14	107.9°	107.6°
FE3	N2	C17	112.7°	102.9°
N2	FE3	N1	79.1°	84.6°
N2	FE3	O1	165.1°	176.6°
N2	FE3	O21	77.3°	85.3°
N2	C17	C16	110.7°	111.0°
N2	C17	C19	108.4°	108.5°
N2	C17	H17	107.8°	110.4°
C13	S1	C12	88.1°	88.5°
S1	C13	H131	110.9°	110.8°
S1	C13	H132	110.8°	110.3°
N1	FE3	O1	88.1°	93.1°
N1	FE3	O21	76.7°	77.9°
FE3	N1	C12	131.2°	129.8°
O1	FE3	O21	92.3°	91.7°
FE3	O1	C1	128.0°	124.8°
FE3	O21	C19	123.2°	101.0°
N1	C12	S1	116.9°	116.2°
N1	C12	C6	121.9°	123.5°
S1	C12	C6	121.2°	120.3°
C16	C17	C19	115.8°	110.1°
C16	C17	H17	106.7°	107.5°
C17	C16	H162	110.1°	112.1°
C17	C16	H161	110.1°	110.4°
C17	C19	O21	115.8°	116.2°
C17	C19	O20	118.0°	118.0°
C19	C17	H17	107.1°	109.2°
C12	C6	C1	124.3°	121.0°
C12	C6	C5	115.7°	122.1°
O1	C1	C6	124.6°	124.6°
O1	C1	C2	117.5°	115.4°
C1	C6	C5	120.0°	116.9°
C6	C1	C2	117.9°	120.0°
C6	C5	C4	120.5°	122.2°
C6	C5	H5	119.8°	119.3°
C1	C2	C3	121.4°	120.5°
C1	C2	H2	119.3°	119.4°
O21	C19	O20	126.2°	125.8°
C5	C4	C3	119.8°	120.4°
C5	C4	H4	120.1°	119.7°
C4	C5	H5	119.8°	118.6°
C2	C3	C4	120.5°	120.1°
C3	C2	H2	119.3°	120.2°
C2	C3	H3	119.8°	119.7°
C3	C4	H4	120.1°	119.9°
C4	C3	H3	119.8°	120.2°
H131	C13	H132	109.5°	108.9°
H162	C16	H161	109.5°	108.9°
H182	C18	H181	109.4°	108.7°
H182	C18	H183	109.5°	109.2°
H181	C18	H183	109.5°	109.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C18	N2	C15	S2	88.2°	108.7°
C18	N2	C15	C14	143.3°	121.1°
C18	N2	C15	FE3	119.8°	112.4°
C18	N2	C15	C17	113.3°	134.1°
C18	N2	FE3	C17	123.1°	117.7°
C18	N2	FE3	N1	144.7°	143.1°
C18	N2	FE3	O1	176.3°	169.5°
C18	N2	FE3	O21	136.7°	138.7°
C18	N2	C17	C16	87.2°	131.4°
C18	N2	C17	C19	144.8°	107.4°
C18	N2	C15	H15	23.5°	4.8°
C18	N2	C17	H17	29.2°	12.3°
N2	C18	H182	H181	120.0°	120.3°
N2	C18	H182	H183	120.0°	120.6°
N2	C18	H181	H183	120.0°	120.8°
S2	C15	C14	N2	122.0°	122.4°
S2	C15	C14	H15	117.7°	117.9°
S2	C15	N2	H15	111.7°	113.6°
S2	C15	C14	C13	8.4°	11.8°
S2	C15	C14	N1	111.9°	110.8°
S2	C15	N2	FE3	152.1°	138.9°
S2	C15	N2	C17	25.2°	25.4°
C15	S2	C16	C17	7.3°	30.4°
S2	C15	C14	H14	130.6°	133.8°
C15	S2	C16	H162	126.9°	90.6°
C15	S2	C16	H161	112.3°	149.5°
C14	C15	N2	H15	119.8°	116.3°
C14	C15	S2	C16	108.2°	93.3°
C15	C14	C13	N1	124.0°	124.7°
C15	C14	C13	H14	122.1°	120.5°
C15	C14	N1	H14	117.0°	113.8°
C14	C15	N2	FE3	23.6°	8.7°
C14	C15	N2	C17	103.3°	104.8°
C15	C14	C13	S1	166.9°	162.1°
C15	C14	N1	FE3	40.3°	31.1°
C15	C14	N1	C12	174.9°	163.9°
C15	C14	C13	H131	47.8°	78.6°
C15	C14	C13	H132	74.0°	43.0°
N2	C15	S2	C16	18.0°	32.5°
N2	C15	C14	C13	130.4°	134.2°
N2	C15	C14	N1	10.1°	11.6°
C15	N2	FE3	C17	128.8°	120.1°
C15	N2	FE3	N1	36.6°	20.9°
C15	N2	FE3	O1	68.2°	68.3°
C15	N2	FE3	O21	115.2°	99.2°
C15	N2	C17	C16	21.0°	3.7°
C15	N2	C17	C19	107.0°	117.5°
C15	N2	C17	H17	137.4°	122.8°
N2	C15	C14	H14	107.4°	103.9°
C15	N2	C18	H182	180.0°	56.1°
C15	N2	C18	H181	60.0°	175.5°
C15	N2	C18	H183	60.0°	64.0°
S2	C16	C17	N2	5.6°	20.3°
S2	C16	C17	H162	119.6°	119.6°
S2	C16	C17	H161	119.6°	118.8°
S2	C16	C17	C19	118.2°	140.6°
C16	S2	C15	H15	132.5°	149.4°
S2	C16	C17	H17	122.7°	100.5°
S2	C16	H162	H161	121.2°	120.5°
C13	C14	N1	H14	113.5°	115.1°
C14	C13	S1	H131	119.1°	119.4°
C14	C13	S1	H132	119.1°	119.9°
C13	C14	N1	FE3	169.7°	162.2°
C13	C14	N1	C12	45.4°	32.8°
C14	C13	S1	C12	24.8°	26.9°
C14	C13	H131	H132	122.6°	123.1°
C13	C14	C15	H15	109.3°	106.0°
C14	N1	FE3	N2	42.3°	29.6°
N1	C14	C13	S1	43.0°	37.4°
C14	N1	FE3	C12	133.1°	161.8°
C14	N1	FE3	O1	145.5°	152.9°
C14	N1	FE3	O21	121.7°	116.0°
C14	N1	C12	S1	28.0°	12.2°
C14	N1	C12	C6	151.4°	164.8°
N1	C14	C13	H131	76.1°	156.8°
N1	C14	C13	H132	162.0°	81.6°
N1	C14	C15	H15	130.5°	131.3°
N2	FE3	N1	O1	172.2°	177.5°
N2	FE3	N1	O21	79.4°	86.4°
N2	FE3	O1	O21	45.5°	30.8°
N2	FE3	N1	C12	175.4°	168.6°
FE3	N2	C17	C16	145.1°	120.6°
FE3	N2	C17	C19	17.1°	0.7°
N2	FE3	O1	C1	31.9°	27.9°
N2	FE3	O21	C19	7.5°	41.9°
FE3	N2	C15	H15	96.2°	107.6°
FE3	N2	C17	H17	98.5°	120.4°
FE3	N2	C18	H182	66.5°	60.7°
FE3	N2	C18	H181	53.4°	58.8°
FE3	N2	C18	H183	173.4°	179.2°
C17	N2	FE3	N1	92.2°	99.2°
C17	N2	FE3	O1	60.6°	51.8°
C17	N2	FE3	O21	13.7°	21.0°
N2	C17	C16	C19	123.9°	120.3°
N2	C17	C16	H17	117.1°	120.8°
N2	C17	C19	H17	116.1°	120.4°
N2	C17	C19	O21	12.0°	39.8°
N2	C17	C19	O20	170.8°	140.0°
C17	N2	C15	H15	136.9°	138.9°
N2	C17	C16	H162	114.0°	99.2°
N2	C17	C16	H161	125.2°	139.1°
C17	N2	C18	H182	59.6°	170.1°
C17	N2	C18	H181	179.6°	50.7°
C17	N2	C18	H183	60.4°	69.8°
C13	S1	C12	N1	1.1°	9.9°
C13	S1	C12	C6	178.3°	173.0°
S1	C13	H131	H132	122.6°	121.5°
S1	C13	C14	H14	71.0°	77.5°
N1	FE3	O1	O21	76.6°	78.0°
FE3	N1	C12	S1	161.0°	174.6°
FE3	N1	C12	C6	18.5°	2.5°
N1	FE3	O1	C1	0.8°	19.2°
N1	FE3	O21	C19	89.2°	127.4°
FE3	N1	C14	H14	76.8°	82.7°
O1	FE3	N1	C12	12.3°	8.9°
FE3	O1	C1	C6	3.7°	18.2°
FE3	O1	C1	C2	176.7°	163.9°
O1	FE3	O21	C19	176.7°	139.8°
O21	FE3	N1	C12	105.2°	82.2°
FE3	O21	C19	C17	0.4°	55.7°
O21	FE3	O1	C1	77.4°	58.7°
FE3	O21	C19	O20	177.4°	124.1°
N1	C12	S1	C6	179.5°	177.1°
N1	C12	C6	C1	11.1°	9.2°
N1	C12	C6	C5	168.4°	168.9°
C12	N1	C14	H14	68.1°	82.3°
S1	C12	C6	C1	168.3°	167.7°
S1	C12	C6	C5	12.1°	14.2°
C12	S1	C13	H131	94.3°	146.3°
C12	S1	C13	H132	143.9°	93.0°
C16	C17	C19	H17	118.8°	117.8°
C16	C17	C19	O21	137.1°	82.0°
C16	C17	C19	O20	45.7°	98.2°
C17	C16	H162	H161	121.2°	122.5°
C17	C19	O21	O20	176.9°	179.8°
C19	C17	C16	H162	122.2°	21.0°
C19	C17	C16	H161	1.4°	100.6°
C12	C6	C1	O1	0.0°	2.4°
C12	C6	C1	C5	179.5°	178.2°
C12	C6	C1	C2	179.7°	179.8°
C12	C6	C5	C4	179.4°	179.5°
C12	C6	C5	H5	0.6°	0.9°
O1	C1	C6	C2	179.6°	177.8°
O1	C1	C6	C5	179.6°	179.5°
O1	C1	C2	C3	178.3°	179.2°
O1	C1	C2	H2	1.7°	1.1°
C1	C6	C5	C4	0.2°	1.4°
C6	C1	C2	C3	2.0°	1.2°
C1	C6	C5	H5	179.8°	179.1°
C6	C1	C2	H2	178.0°	179.0°
C5	C6	C1	C2	0.8°	1.7°
C6	C5	C4	H5	180.0°	179.5°
C6	C5	C4	C3	0.0°	0.6°
C6	C5	C4	H4	180.0°	179.6°
C1	C2	C3	H2	180.0°	179.7°
C1	C2	C3	C4	2.2°	0.4°
C1	C2	C3	H3	177.8°	179.5°
O21	C19	C17	H17	104.1°	160.2°
C5	C4	C3	C2	1.1°	0.0°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	H3	178.9°	179.9°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	H4	178.9°	179.9°
O20	C19	C17	H17	73.1°	19.6°
C3	C4	C5	H5	179.9°	179.9°
C4	C3	C2	H2	177.8°	179.9°
H4	C4	C5	H5	0.1°	0.0°
H4	C4	C3	H3	1.1°	0.0°
H131	C13	C14	H14	169.9°	41.9°
H132	C13	C14	H14	48.1°	163.5°
H15	C15	C14	H14	12.9°	15.9°
H17	C17	C16	H162	3.1°	139.9°
H17	C17	C16	H161	117.7°	18.3°
H2	C2	C3	H3	2.2°	0.2°
H182	C18	H181	H183	120.0°	119.1°

Release date:	2025-02-26
Definition date:	2024-07-03
Last modified:	2026-07-31
Release status:	REL
Processing site:	PDBE
Derived from:	9FVQ