SN2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.34Å	Aromatic
C1	C6	sing	1.40Å	1.49Å	Aromatic
C1	N3	sing	1.41Å	1.35Å
C2	C3	sing	1.39Å	1.49Å	Aromatic
C2	HC2	sing	1.09Å	1.10Å
C3	C4	doub	1.39Å	1.36Å	Aromatic
C3	C13	sing	1.46Å	1.49Å
C4	C5	sing	1.39Å	1.49Å	Aromatic
C4	N1	sing	1.42Å	1.20Å
C5	C6	doub	1.39Å	1.35Å	Aromatic
C5	HC5	sing	1.09Å	1.10Å
C6	N2	sing	1.42Å	1.19Å
C7	C9	sing	1.52Å	1.56Å
C7	N3	sing	1.45Å	1.49Å
C7	HC71	sing	1.09Å	1.12Å
C7	HC72	sing	1.09Å	1.12Å
C8	C10	sing	1.52Å	1.56Å
C8	N3	sing	1.45Å	1.49Å
C8	HC81	sing	1.09Å	1.12Å
C8	HC82	sing	1.09Å	1.11Å
C9	CL2	sing	1.78Å	1.78Å
C9	HC91	sing	1.09Å	1.10Å
C9	HC92	sing	1.09Å	1.10Å
C10	CL1	sing	1.78Å	1.78Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
C13	O4	doub	1.24Å	1.23Å
C13	N4	sing	1.39Å	1.37Å
O1	N1	sing	1.25Å	1.10Å
O2	N2	doub	1.25Å	1.10Å
O3	N1	doub	1.25Å	1.19Å
O5	N2	sing	1.25Å	1.18Å
N4	HN41	sing	1.01Å	1.02Å
N4	HN42	sing	1.02Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	118.6°	120.0°
C2	C1	N3	119.9°	118.9°
C1	C2	C3	122.2°	120.0°
C1	C2	HC2	113.5°	120.0°
C6	C1	N3	121.5°	121.1°
C1	C6	C5	119.2°	120.0°
C1	C6	N2	121.1°	121.1°
C1	N3	C7	114.6°	120.3°
C1	N3	C8	113.5°	120.3°
C3	C2	HC2	124.3°	120.0°
C2	C3	C4	119.9°	120.0°
C2	C3	C13	113.3°	118.5°
C4	C3	C13	126.2°	121.5°
C3	C4	C5	117.3°	120.0°
C3	C4	N1	125.9°	121.1°
C3	C13	O4	116.7°	121.2°
C3	C13	N4	114.6°	117.6°
C5	C4	N1	116.2°	119.0°
C4	C5	C6	122.8°	120.0°
C4	C5	HC5	123.9°	120.0°
C4	N1	O1	121.7°	118.8°
C4	N1	O3	124.6°	118.9°
C6	C5	HC5	113.3°	120.0°
C5	C6	N2	119.7°	118.9°
C6	N2	O2	117.3°	118.9°
C6	N2	O5	126.5°	118.9°
C9	C7	N3	114.8°	112.6°
C9	C7	HC71	110.3°	111.4°
C9	C7	HC72	110.3°	109.9°
C7	C9	CL2	120.8°	111.3°
C7	C9	HC91	105.8°	111.4°
C7	C9	HC92	103.2°	110.4°
N3	C7	HC71	110.3°	107.8°
N3	C7	HC72	110.2°	106.8°
C7	N3	C8	120.7°	119.4°
HC71	C7	HC72	100.0°	108.1°
C10	C8	N3	111.5°	112.5°
C10	C8	HC81	111.5°	111.4°
C10	C8	HC82	111.5°	109.9°
C8	C10	CL1	111.8°	111.3°
C8	C10	H101	108.7°	111.5°
C8	C10	H102	108.1°	110.4°
N3	C8	HC81	111.4°	107.8°
N3	C8	HC82	111.4°	106.8°
HC81	C8	HC82	98.9°	108.1°
CL2	C9	HC91	105.9°	107.6°
CL2	C9	HC92	103.2°	107.3°
HC91	C9	HC92	118.9°	108.6°
CL1	C10	H101	108.7°	107.6°
CL1	C10	H102	108.2°	107.3°
H101	C10	H102	111.4°	108.6°
O4	C13	N4	118.7°	121.1°
C13	N4	HN41	114.6°	119.3°
C13	N4	HN42	118.7°	121.3°
O1	N1	O3	113.6°	122.3°
O2	N2	O5	116.1°	122.2°
HN41	N4	HN42	116.7°	119.3°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	N3	177.7°	180.0°
C1	C2	C3	HC2	180.0°	180.0°
C1	C2	C3	C4	1.3°	0.0°
C1	C2	C3	C13	170.6°	180.0°
C2	C1	C6	C5	3.1°	0.0°
C2	C1	C6	N2	175.3°	179.9°
C2	C1	N3	C7	74.1°	90.0°
C2	C1	N3	C8	70.1°	90.7°
C6	C1	C2	C3	1.9°	0.0°
C6	C1	C2	HC2	178.1°	180.0°
C1	C6	C5	C4	1.3°	0.0°
C1	C6	C5	N2	178.4°	179.9°
C1	C6	C5	HC5	178.7°	180.0°
C6	C1	N3	C7	108.2°	90.0°
C6	C1	N3	C8	107.5°	89.3°
C1	C6	N2	O2	70.8°	0.1°
C1	C6	N2	O5	113.5°	179.9°
N3	C1	C2	C3	179.6°	180.0°
N3	C1	C2	HC2	0.4°	0.0°
N3	C1	C6	C5	179.2°	180.0°
N3	C1	C6	N2	2.4°	0.1°
C1	N3	C7	C9	121.3°	83.3°
C1	N3	C7	C8	141.4°	179.3°
C1	N3	C7	HC71	4.0°	39.9°
C1	N3	C7	HC72	113.5°	155.9°
C1	N3	C8	C10	82.7°	86.8°
C1	N3	C8	HC81	42.6°	150.0°
C1	N3	C8	HC82	152.0°	34.0°
C2	C3	C4	C13	170.7°	179.9°
C2	C3	C4	C5	3.0°	0.0°
C2	C3	C4	N1	168.0°	180.0°
C2	C3	C13	O4	21.6°	89.1°
C2	C3	C13	N4	123.7°	90.0°
HC2	C2	C3	C4	178.7°	180.0°
HC2	C2	C3	C13	9.4°	0.0°
C3	C4	C5	N1	171.9°	180.0°
C3	C4	C5	C6	1.8°	0.0°
C3	C4	C5	HC5	178.2°	180.0°
C4	C3	C13	O4	167.2°	90.9°
C4	C3	C13	N4	47.5°	90.1°
C3	C4	N1	O1	30.4°	179.9°
C3	C4	N1	O3	145.1°	0.0°
C13	C3	C4	C5	167.7°	179.9°
C13	C3	C4	N1	21.3°	0.1°
C3	C13	O4	N4	143.8°	179.0°
C3	C13	N4	HN41	180.0°	0.0°
C3	C13	N4	HN42	35.5°	180.0°
C4	C5	C6	HC5	180.0°	180.0°
C4	C5	C6	N2	177.1°	179.9°
C5	C4	N1	O1	158.6°	0.1°
C5	C4	N1	O3	26.0°	180.0°
N1	C4	C5	C6	170.1°	180.0°
N1	C4	C5	HC5	9.9°	0.0°
C4	N1	O1	O3	175.9°	179.9°
C5	C6	N2	O2	110.9°	180.0°
C5	C6	N2	O5	64.8°	0.1°
HC5	C5	C6	N2	2.9°	0.1°
C6	N2	O2	O5	176.2°	179.9°
C9	C7	N3	HC71	125.3°	123.3°
C9	C7	N3	HC72	125.2°	120.8°
C9	C7	HC71	HC72	116.1°	120.9°
C9	C7	N3	C8	20.2°	97.4°
C7	C9	CL2	HC91	120.0°	122.4°
C7	C9	CL2	HC92	114.4°	120.8°
C7	C9	HC91	HC92	115.3°	121.8°
N3	C7	HC71	HC72	116.1°	115.2°
C7	N3	C8	C10	135.4°	94.0°
C7	N3	C8	HC81	99.3°	29.3°
C7	N3	C8	HC82	10.1°	145.3°
N3	C7	C9	CL2	67.3°	179.8°
N3	C7	C9	HC91	172.8°	60.0°
N3	C7	C9	HC92	47.2°	60.8°
HC71	C7	N3	C8	145.4°	139.3°
HC71	C7	C9	CL2	58.0°	59.0°
HC71	C7	C9	HC91	62.0°	61.2°
HC71	C7	C9	HC92	172.4°	178.0°
HC72	C7	N3	C8	105.1°	23.4°
HC72	C7	C9	CL2	167.5°	60.8°
HC72	C7	C9	HC91	47.5°	179.0°
HC72	C7	C9	HC92	78.1°	58.2°
C10	C8	N3	HC81	125.3°	123.2°
C10	C8	N3	HC82	125.3°	120.7°
C10	C8	HC81	HC82	117.4°	120.9°
C8	C10	CL1	H101	120.0°	122.4°
C8	C10	CL1	H102	119.0°	120.8°
C8	C10	H101	H102	119.0°	121.8°
N3	C8	HC81	HC82	117.3°	115.2°
N3	C8	C10	CL1	71.3°	179.8°
N3	C8	C10	H101	168.8°	60.0°
N3	C8	C10	H102	47.7°	60.8°
HC81	C8	C10	CL1	54.0°	58.9°
HC81	C8	C10	H101	66.0°	61.2°
HC81	C8	C10	H102	173.0°	177.9°
HC82	C8	C10	CL1	163.5°	60.9°
HC82	C8	C10	H101	43.5°	178.9°
HC82	C8	C10	H102	77.5°	58.1°
CL2	C9	HC91	HC92	115.3°	115.9°
CL1	C10	H101	H102	119.1°	115.8°
O4	C13	N4	HN41	35.5°	179.1°
O4	C13	N4	HN42	180.0°	1.0°
C13	N4	HN41	HN42	145.3°	180.0°

Definition date:	2003-03-11
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1OO6