5I5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C4	doub	1.35Å	1.35Å	Aromatic
N1	C1	sing	1.35Å	1.35Å	Aromatic
C1	N4	sing	1.41Å	1.33Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.39Å	1.43Å	Aromatic
C2	C5	sing	1.42Å	1.45Å	Aromatic
C3	N2	doub	1.34Å	1.35Å	Aromatic
C3	N3	sing	1.37Å	1.40Å	Aromatic
N2	C4	sing	1.35Å	1.35Å	Aromatic
C4	H4	sing	1.09Å	1.08Å
C5	C6	doub	1.38Å	1.41Å	Aromatic
C5	I	sing	2.05Å	2.04Å
C6	N3	sing	1.37Å	1.37Å	Aromatic
C6	H6	sing	1.08Å	1.08Å
N3	C9	sing	1.46Å	1.48Å
N4	HN41	sing	1.00Å	1.00Å
N4	HN42	sing	1.00Å	1.00Å
C7	O2	sing	1.41Å	1.42Å
C7	C8	sing	1.52Å	1.54Å
C7	C10	sing	1.52Å	1.54Å
C7	H7	sing	1.10Å	1.10Å
C8	O1	sing	1.43Å	1.46Å
C8	C9	sing	1.53Å	1.53Å
C8	H8	sing	1.09Å	1.10Å
C9	O3	sing	1.44Å	1.40Å
C9	H9	sing	1.10Å	1.10Å
O3	C10	sing	1.44Å	1.42Å
C10	C11	sing	1.52Å	1.53Å
C10	H10	sing	1.10Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
O1	HO1	sing	0.97Å	0.95Å
C11	H111	sing	1.09Å	1.10Å
C11	H112	sing	1.09Å	1.10Å
C11	H113	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	N1	C1	119.0°	117.4°
N1	C4	N2	123.4°	128.7°
N1	C4	H4	118.3°	115.5°
N1	C1	N4	113.3°	118.6°
N1	C1	C2	121.9°	119.6°
N4	C1	C2	124.7°	121.8°
C1	N4	HN41	109.5°	119.4°
C1	N4	HN42	109.5°	119.4°
C1	C2	C3	115.6°	116.6°
C1	C2	C5	137.6°	136.5°
C3	C2	C5	106.8°	107.0°
C2	C3	N2	122.1°	126.7°
C2	C3	N3	108.3°	108.1°
C2	C5	C6	106.1°	107.5°
C2	C5	I	128.9°	129.0°
N2	C3	N3	129.6°	125.2°
C3	N2	C4	118.0°	111.0°
C3	N3	C6	108.5°	109.1°
C3	N3	C9	125.8°	125.9°
N2	C4	H4	118.3°	115.7°
C6	C5	I	125.0°	123.4°
C5	C6	N3	110.4°	108.3°
C5	C6	H6	124.8°	131.4°
N3	C6	H6	124.8°	120.3°
C6	N3	C9	125.6°	125.0°
N3	C9	C8	108.3°	113.7°
N3	C9	O3	115.2°	109.4°
N3	C9	H9	104.1°	105.2°
HN41	N4	HN42	109.5°	120.9°
O2	C7	C8	108.0°	113.5°
O2	C7	C10	111.8°	112.2°
O2	C7	H7	106.7°	109.0°
C7	O2	HO2	109.5°	106.4°
C8	C7	C10	101.7°	102.2°
C8	C7	H7	116.1°	109.5°
C7	C8	O1	111.7°	111.2°
C7	C8	C9	102.1°	102.9°
C7	C8	H8	115.1°	112.6°
C10	C7	H7	112.5°	110.2°
C7	C10	O3	106.3°	105.2°
C7	C10	C11	112.3°	113.5°
C7	C10	H10	110.1°	111.2°
O1	C8	C9	115.3°	109.3°
O1	C8	H8	101.8°	106.9°
C8	O1	HO1	109.5°	107.3°
C9	C8	H8	111.4°	114.0°
C8	C9	O3	101.0°	107.6°
C8	C9	H9	117.6°	112.6°
O3	C9	H9	111.0°	108.2°
C9	O3	C10	108.0°	108.3°
O3	C10	C11	110.4°	109.8°
O3	C10	H10	112.0°	108.3°
C11	C10	H10	106.0°	108.7°
C10	C11	H111	109.5°	110.6°
C10	C11	H112	109.5°	110.6°
C10	C11	H113	109.4°	110.5°
H111	C11	H112	109.5°	108.4°
H111	C11	H113	109.4°	108.3°
H112	C11	H113	109.5°	108.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	N1	C1	N4	178.4°	180.0°
C4	N1	C1	C2	0.3°	0.0°
N1	C4	N2	C3	1.2°	0.0°
N1	C4	N2	H4	180.0°	180.0°
N1	C1	N4	C2	178.6°	180.0°
N1	C1	C2	C3	0.2°	0.0°
N1	C1	C2	C5	179.4°	180.0°
C1	N1	C4	N2	0.8°	0.0°
C1	N1	C4	H4	179.2°	180.0°
N1	C1	N4	HN41	17.9°	77.0°
N1	C1	N4	HN42	102.1°	109.2°
N4	C1	C2	C3	178.3°	180.0°
N4	C1	C2	C5	1.0°	0.0°
C1	N4	HN41	HN42	120.0°	173.7°
C1	C2	C3	C5	179.5°	180.0°
C1	C2	C3	N2	0.6°	0.0°
C1	C2	C3	N3	179.6°	180.0°
C1	C2	C5	C6	179.0°	180.0°
C1	C2	C5	I	0.9°	0.0°
C2	C1	N4	HN41	163.5°	103.0°
C2	C1	N4	HN42	76.5°	70.8°
C2	C3	N2	N3	179.8°	180.0°
C2	C3	N2	C4	1.1°	0.0°
C3	C2	C5	C6	0.3°	0.0°
C3	C2	C5	I	179.8°	180.0°
C2	C3	N3	C6	0.5°	0.1°
C2	C3	N3	C9	176.8°	179.9°
C5	C2	C3	N2	179.9°	180.0°
C5	C2	C3	N3	0.1°	0.0°
C2	C5	C6	I	179.9°	180.0°
C2	C5	C6	N3	0.6°	0.1°
C2	C5	C6	H6	179.4°	179.8°
C3	N2	C4	H4	178.8°	180.0°
N2	C3	N3	C6	179.7°	179.9°
N2	C3	N3	C9	3.0°	0.1°
N3	C3	N2	C4	179.1°	180.0°
C3	N3	C6	C5	0.7°	0.1°
C3	N3	C6	C9	177.3°	179.9°
C3	N3	C6	H6	179.3°	179.8°
C3	N3	C9	C8	113.1°	93.5°
C3	N3	C9	O3	134.7°	146.2°
C3	N3	C9	H9	12.9°	30.2°
C5	C6	N3	H6	180.0°	179.7°
C5	C6	N3	C9	176.6°	180.0°
I	C5	C6	N3	179.5°	179.9°
I	C5	C6	H6	0.5°	0.2°
C6	N3	C9	C8	63.8°	86.4°
C6	N3	C9	O3	48.5°	33.9°
C6	N3	C9	H9	170.3°	150.0°
H6	C6	N3	C9	3.4°	0.3°
N3	C9	C8	C7	164.3°	103.2°
N3	C9	C8	O1	74.4°	138.5°
N3	C9	C8	O3	121.4°	121.3°
N3	C9	C8	H9	117.6°	119.5°
N3	C9	C8	H8	41.0°	19.0°
N3	C9	O3	H9	118.0°	114.1°
N3	C9	O3	C10	161.4°	129.0°
O2	C7	C8	C10	117.8°	121.0°
O2	C7	C8	H7	119.7°	122.1°
O2	C7	C10	H7	120.1°	121.7°
O2	C7	C8	O1	31.6°	36.9°
O2	C7	C8	C9	92.2°	153.8°
O2	C7	C8	H8	147.0°	83.1°
O2	C7	C10	O3	114.7°	159.0°
O2	C7	C10	C11	124.6°	80.9°
O2	C7	C10	H10	6.8°	42.0°
C8	C7	C10	H7	124.9°	116.4°
C7	C8	O1	C9	116.0°	112.9°
C7	C8	O1	H8	123.3°	123.3°
C7	C8	C9	H8	123.3°	122.2°
C7	C8	C9	O3	42.9°	18.1°
C7	C8	C9	H9	78.1°	137.3°
C8	C7	C10	O3	0.3°	37.0°
C8	C7	C10	C11	120.4°	157.1°
C8	C7	C10	H10	121.7°	79.9°
C8	C7	O2	HO2	165.2°	148.9°
C7	C8	O1	HO1	98.3°	167.5°
C10	C7	C8	O1	149.4°	84.1°
C10	C7	C8	C9	25.6°	32.8°
C10	C7	C8	H8	95.2°	156.0°
C7	C10	O3	C9	28.5°	26.4°
C7	C10	O3	C11	122.0°	122.5°
C7	C10	O3	H10	120.2°	119.0°
C7	C10	C11	H10	120.2°	124.3°
C10	C7	O2	HO2	83.8°	33.7°
C7	C10	C11	H111	106.8°	154.9°
C7	C10	C11	H112	133.2°	34.9°
C7	C10	C11	H113	13.1°	85.1°
H7	C7	C8	O1	88.1°	159.0°
H7	C7	C8	C9	148.1°	84.1°
H7	C7	C8	H8	27.2°	39.0°
H7	C7	C10	O3	125.2°	79.3°
H7	C7	C10	C11	4.5°	40.7°
H7	C7	C10	H10	113.3°	163.7°
H7	C7	O2	HO2	39.7°	88.7°
O1	C8	C9	H8	115.4°	119.5°
O1	C8	C9	O3	164.2°	100.1°
O1	C8	C9	H9	43.2°	19.1°
C8	C9	O3	H9	125.5°	122.0°
C8	C9	O3	C10	45.0°	5.0°
C9	C8	O1	HO1	145.8°	54.7°
H8	C8	C9	O3	80.4°	140.4°
H8	C8	C9	H9	158.6°	100.5°
H8	C8	O1	HO1	25.0°	69.2°
C9	O3	C10	C11	150.4°	148.9°
C9	O3	C10	H10	91.7°	92.6°
H9	C9	O3	C10	80.6°	116.9°
O3	C10	C11	H10	121.4°	118.3°
O3	C10	C11	H111	11.5°	87.7°
O3	C10	C11	H112	108.5°	152.3°
O3	C10	C11	H113	131.5°	32.3°
C10	C11	H111	H112	120.0°	121.4°
C10	C11	H111	H113	120.0°	121.3°
C10	C11	H112	H113	120.0°	121.3°
H10	C10	C11	H111	132.9°	30.6°
H10	C10	C11	H112	12.9°	89.4°
H10	C10	C11	H113	107.1°	150.6°
H111	C11	H112	H113	120.0°	117.3°

Definition date:	2006-10-20
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	2I6A