NEG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	C8	sing	1.34Å	1.25Å
O1	HO1	sing	0.97Å	0.95Å
C8	C7	sing	1.51Å	1.53Å
C8	O2	doub	1.21Å	1.25Å
C7	N3	sing	1.47Å	1.47Å
C7	H71	sing	1.09Å	1.10Å
C7	H72	sing	1.09Å	1.10Å
N3	C9	sing	1.47Å	1.47Å
N3	N2	sing	1.37Å	1.36Å
C9	H91	sing	1.09Å	1.10Å
C9	H92	sing	1.09Å	1.10Å
C9	H93	sing	1.09Å	1.10Å
N2	C6	sing	1.35Å	1.33Å
N2	HN2	sing	0.97Å	1.00Å
C6	O4	doub	1.21Å	1.23Å
C6	C5	sing	1.51Å	1.53Å
C5	C4	sing	1.53Å	1.53Å
C5	H51	sing	1.09Å	1.10Å
C5	H52	sing	1.09Å	1.10Å
C4	N4	sing	1.47Å	1.47Å
C4	C3	sing	1.53Å	1.53Å
C4	H4	sing	1.09Å	1.10Å
N4	HN41	sing	1.01Å	1.00Å
N4	HN42	sing	1.01Å	1.00Å
C3	C2	sing	1.53Å	1.53Å
C3	H31	sing	1.09Å	1.10Å
C3	H32	sing	1.09Å	1.10Å
C2	O3	sing	1.43Å	1.43Å
C2	C1	sing	1.53Å	1.53Å
C2	H2	sing	1.09Å	1.10Å
O3	HO3	sing	0.97Å	0.95Å
C1	N1	sing	1.47Å	1.47Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
N1	HN11	sing	1.01Å	1.00Å
N1	HN12	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	O1	HO1	109.5°	117.0°
O1	C8	C7	117.3°	120.0°
O1	C8	O2	125.7°	120.0°
C7	C8	O2	117.0°	120.0°
C8	C7	N3	110.9°	109.5°
C8	C7	H71	109.0°	109.5°
C8	C7	H72	108.7°	109.5°
N3	C7	H71	109.0°	109.4°
N3	C7	H72	108.7°	109.4°
C7	N3	C9	110.3°	111.0°
C7	N3	N2	109.0°	111.0°
H71	C7	H72	110.6°	109.5°
C9	N3	N2	109.5°	111.0°
N3	C9	H91	109.5°	109.4°
N3	C9	H92	109.5°	109.5°
N3	C9	H93	109.5°	109.4°
N3	N2	C6	120.7°	120.0°
N3	N2	HN2	119.7°	120.0°
H91	C9	H92	109.4°	109.5°
H91	C9	H93	109.5°	109.5°
H92	C9	H93	109.4°	109.5°
C6	N2	HN2	119.7°	120.0°
N2	C6	O4	123.9°	120.0°
N2	C6	C5	115.0°	120.0°
O4	C6	C5	121.1°	120.0°
C6	C5	C4	111.6°	109.5°
C6	C5	H51	108.8°	109.5°
C6	C5	H52	108.3°	109.5°
C4	C5	H51	108.7°	109.5°
C4	C5	H52	108.3°	109.4°
C5	C4	N4	109.8°	109.5°
C5	C4	C3	108.4°	109.5°
C5	C4	H4	110.3°	109.4°
H51	C5	H52	111.1°	109.4°
N4	C4	C3	110.5°	109.5°
N4	C4	H4	108.2°	109.4°
C4	N4	HN41	109.5°	111.0°
C4	N4	HN42	109.5°	111.0°
C3	C4	H4	109.6°	109.5°
C4	C3	C2	111.2°	109.5°
C4	C3	H31	108.9°	109.5°
C4	C3	H32	108.5°	109.5°
HN41	N4	HN42	109.5°	111.0°
C2	C3	H31	108.9°	109.5°
C2	C3	H32	108.5°	109.5°
C3	C2	O3	108.8°	109.5°
C3	C2	C1	110.8°	109.5°
C3	C2	H2	109.1°	109.5°
H31	C3	H32	110.9°	109.4°
O3	C2	C1	109.6°	109.5°
O3	C2	H2	110.2°	109.5°
C2	O3	HO3	109.5°	114.0°
C1	C2	H2	108.3°	109.5°
C2	C1	N1	109.1°	109.4°
C2	C1	H11	109.6°	109.5°
C2	C1	H12	109.6°	109.4°
N1	C1	H11	109.6°	109.5°
N1	C1	H12	109.6°	109.5°
C1	N1	HN11	109.5°	111.0°
C1	N1	HN12	109.4°	111.1°
H11	C1	H12	109.2°	109.5°
HN11	N1	HN12	109.5°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C8	C7	O2	179.1°	179.9°
O1	C8	C7	N3	70.8°	180.0°
O1	C8	C7	H71	169.2°	60.1°
O1	C8	C7	H72	48.6°	60.0°
HO1	O1	C8	C7	179.1°	180.0°
HO1	O1	C8	O2	0.0°	0.1°
C8	C7	N3	H71	120.0°	120.0°
C8	C7	N3	H72	119.4°	120.1°
C8	C7	H71	H72	119.4°	120.1°
C8	C7	N3	C9	71.1°	171.1°
C8	C7	N3	N2	49.2°	65.0°
O2	C8	C7	N3	110.1°	0.0°
O2	C8	C7	H71	9.9°	120.0°
O2	C8	C7	H72	130.5°	120.0°
N3	C7	H71	H72	119.4°	119.9°
C7	N3	C9	N2	120.0°	124.0°
C7	N3	C9	H91	52.9°	60.0°
C7	N3	C9	H92	67.1°	180.0°
C7	N3	C9	H93	172.9°	60.0°
C7	N3	N2	C6	178.4°	120.0°
C7	N3	N2	HN2	1.5°	60.1°
H71	C7	N3	C9	48.9°	68.9°
H71	C7	N3	N2	169.2°	55.0°
H72	C7	N3	C9	169.6°	51.0°
H72	C7	N3	N2	70.2°	175.0°
N3	C9	H91	H92	120.0°	120.0°
N3	C9	H91	H93	120.0°	120.0°
N3	C9	H92	H93	120.0°	120.0°
C9	N3	N2	C6	60.8°	116.0°
C9	N3	N2	HN2	119.2°	63.9°
N2	N3	C9	H91	67.1°	176.0°
N2	N3	C9	H92	172.9°	56.0°
N2	N3	C9	H93	53.0°	63.9°
N3	N2	C6	HN2	180.0°	180.0°
N3	N2	C6	O4	0.6°	0.0°
N3	N2	C6	C5	179.5°	180.0°
H91	C9	H92	H93	120.0°	120.1°
N2	C6	O4	C5	179.8°	180.0°
N2	C6	C5	C4	93.4°	180.0°
N2	C6	C5	H51	26.6°	60.0°
N2	C6	C5	H52	147.5°	60.0°
HN2	N2	C6	O4	179.4°	180.0°
HN2	N2	C6	C5	0.5°	0.0°
O4	C6	C5	C4	86.5°	0.0°
O4	C6	C5	H51	153.5°	120.0°
O4	C6	C5	H52	32.6°	120.0°
C6	C5	C4	H51	120.0°	120.1°
C6	C5	C4	H52	119.1°	120.0°
C6	C5	H51	H52	119.2°	120.0°
C6	C5	C4	N4	53.0°	65.0°
C6	C5	C4	C3	173.8°	175.0°
C6	C5	C4	H4	66.2°	55.0°
C4	C5	H51	H52	119.1°	119.9°
C5	C4	N4	C3	119.6°	120.0°
C5	C4	N4	H4	120.4°	120.0°
C5	C4	C3	H4	120.4°	120.0°
C5	C4	N4	HN41	36.6°	176.0°
C5	C4	N4	HN42	83.4°	60.0°
C5	C4	C3	C2	165.5°	175.0°
C5	C4	C3	H31	74.5°	55.0°
C5	C4	C3	H32	46.2°	65.0°
H51	C5	C4	N4	173.0°	175.0°
H51	C5	C4	C3	66.2°	54.9°
H51	C5	C4	H4	53.9°	65.1°
H52	C5	C4	N4	66.2°	55.0°
H52	C5	C4	C3	54.7°	65.0°
H52	C5	C4	H4	174.7°	175.0°
N4	C4	C3	H4	119.1°	120.0°
C4	N4	HN41	HN42	120.0°	124.0°
N4	C4	C3	C2	45.0°	65.0°
N4	C4	C3	H31	165.0°	175.0°
N4	C4	C3	H32	74.2°	55.0°
C3	C4	N4	HN41	83.0°	63.9°
C3	C4	N4	HN42	157.0°	60.0°
C4	C3	C2	H31	120.0°	120.1°
C4	C3	C2	H32	119.3°	120.0°
C4	C3	H31	H32	119.3°	120.0°
C4	C3	C2	O3	57.5°	65.0°
C4	C3	C2	C1	63.1°	175.0°
C4	C3	C2	H2	177.8°	55.0°
H4	C4	N4	HN41	157.0°	56.1°
H4	C4	N4	HN42	37.0°	179.9°
H4	C4	C3	C2	74.1°	55.0°
H4	C4	C3	H31	45.9°	65.0°
H4	C4	C3	H32	166.6°	175.0°
C2	C3	H31	H32	119.3°	120.0°
C3	C2	O3	C1	121.3°	120.0°
C3	C2	O3	H2	119.6°	120.0°
C3	C2	C1	H2	119.6°	120.0°
C3	C2	O3	HO3	44.9°	60.0°
C3	C2	C1	N1	176.3°	180.0°
C3	C2	C1	H11	63.7°	60.0°
C3	C2	C1	H12	56.2°	60.0°
H31	C3	C2	O3	177.5°	55.0°
H31	C3	C2	C1	56.9°	64.9°
H31	C3	C2	H2	62.2°	175.0°
H32	C3	C2	O3	61.8°	175.0°
H32	C3	C2	C1	177.7°	55.0°
H32	C3	C2	H2	58.5°	65.0°
O3	C2	C1	H2	120.3°	120.0°
O3	C2	C1	N1	63.6°	60.0°
O3	C2	C1	H11	56.4°	60.0°
O3	C2	C1	H12	176.3°	180.0°
C1	C2	O3	HO3	166.1°	60.0°
C2	C1	N1	H11	120.0°	120.0°
C2	C1	N1	H12	120.1°	119.9°
C2	C1	H11	H12	120.1°	120.0°
C2	C1	N1	HN11	152.4°	180.0°
C2	C1	N1	HN12	32.4°	56.1°
H2	C2	O3	HO3	74.7°	179.9°
H2	C2	C1	N1	56.7°	60.0°
H2	C2	C1	H11	176.7°	180.0°
H2	C2	C1	H12	63.4°	60.0°
N1	C1	H11	H12	120.1°	120.1°
C1	N1	HN11	HN12	120.0°	124.0°
H11	C1	N1	HN11	87.5°	60.0°
H11	C1	N1	HN12	152.4°	176.1°
H12	C1	N1	HN11	32.3°	60.1°
H12	C1	N1	HN12	87.7°	63.9°

Definition date:	2007-06-29
Last modified:	2021-03-13
Release status:	REL
Processing site:	RCSB