NHR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	doub	1.32Å	1.30Å	Aromatic
N1	C8A	sing	1.34Å	1.47Å	Aromatic
C2	NA2	sing	1.38Å	1.36Å
C2	N3	sing	1.33Å	1.46Å	Aromatic
NA2	HNA1	sing	0.97Å	1.02Å
NA2	HNA2	sing	0.97Å	1.02Å
N3	C4	doub	1.32Å	1.38Å	Aromatic
C4	O4	sing	1.35Å	1.23Å
C4	C4A	sing	1.42Å	1.51Å	Aromatic
O4	H4O	sing	0.97Å	0.95Å
C4A	C8A	doub	1.42Å	1.46Å	Aromatic
C4A	C5	sing	1.40Å	1.39Å	Aromatic
C8A	C8	sing	1.40Å	1.42Å	Aromatic
C8	C7	doub	1.36Å	1.42Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C7	C6	sing	1.39Å	1.43Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C9	C10	sing	1.53Å	1.59Å
C9	C6	sing	1.51Å	1.53Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.12Å
C10	CA1	sing	1.51Å	1.53Å
C10	C14	sing	1.51Å	1.58Å
C10	H101	sing	1.09Å	1.12Å
CA1	OA1	doub	1.21Å	1.25Å
CA1	OA2	sing	1.34Å	1.23Å
C6	C5	doub	1.36Å	1.41Å	Aromatic
C5	H5	sing	1.08Å	1.10Å
C16	C11	doub	1.39Å	1.43Å	Aromatic
C16	C15	sing	1.38Å	1.41Å	Aromatic
C16	H161	sing	1.08Å	1.10Å
C11	C17	sing	1.48Å	1.54Å
C11	C12	sing	1.40Å	1.44Å	Aromatic
C17	O17	doub	1.22Å	1.25Å
C17	N	sing	1.35Å	1.39Å
C12	C13	doub	1.38Å	1.42Å	Aromatic
C12	H121	sing	1.08Å	1.10Å
C13	C14	sing	1.38Å	1.42Å	Aromatic
C13	H131	sing	1.08Å	1.10Å
C14	C15	doub	1.38Å	1.44Å	Aromatic
C15	H151	sing	1.08Å	1.10Å
N	CA	sing	1.46Å	1.53Å
N	HN	sing	0.97Å	1.02Å
CA	C	sing	1.51Å	1.57Å
CA	CB	sing	1.53Å	1.57Å
CA	HA	sing	1.09Å	1.11Å
C	O	doub	1.21Å	1.24Å
C	OT	sing	1.34Å	1.36Å
CB	CG	sing	1.53Å	1.57Å
CB	HB1	sing	1.09Å	1.12Å
CB	HB2	sing	1.09Å	1.11Å
CG	CD	sing	1.51Å	1.53Å
CG	HG1	sing	1.09Å	1.12Å
CG	HG2	sing	1.09Å	1.11Å
CD	OE1	doub	1.21Å	1.22Å
CD	OE2	sing	1.34Å	1.37Å
OE2	HOE1	sing	0.97Å	0.95Å
OT	HOT	sing	0.97Å	0.95Å
OA2	HOA1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8A	121.0°	120.4°
N1	C2	NA2	119.5°	118.7°
N1	C2	N3	121.5°	122.7°
N1	C8A	C4A	119.9°	118.7°
N1	C8A	C8	121.2°	122.0°
NA2	C2	N3	119.0°	118.6°
C2	NA2	HNA1	119.4°	120.0°
C2	NA2	HNA2	108.6°	120.0°
C2	N3	C4	122.7°	121.5°
HNA1	NA2	HNA2	108.6°	120.0°
N3	C4	O4	119.5°	120.8°
N3	C4	C4A	117.9°	118.3°
O4	C4	C4A	122.6°	120.8°
C4	O4	H4O	119.6°	106.8°
C4	C4A	C8A	117.1°	118.3°
C4	C4A	C5	122.5°	122.0°
C8A	C4A	C5	120.4°	119.7°
C4A	C8A	C8	118.9°	119.3°
C4A	C5	C6	120.6°	119.5°
C4A	C5	H5	119.2°	120.3°
C8A	C8	C7	119.9°	119.6°
C8A	C8	H8	119.8°	120.2°
C7	C8	H8	120.3°	120.2°
C8	C7	C6	119.9°	121.0°
C8	C7	H7	119.9°	119.5°
C6	C7	H7	120.2°	119.5°
C7	C6	C9	122.1°	119.5°
C7	C6	C5	120.3°	120.9°
C10	C9	C6	111.7°	109.5°
C10	C9	H91	111.4°	109.5°
C10	C9	H92	111.4°	109.5°
C9	C10	CA1	119.7°	109.5°
C9	C10	C14	110.1°	109.5°
C9	C10	H101	102.8°	109.5°
C6	C9	H91	111.4°	109.5°
C6	C9	H92	111.4°	109.4°
C9	C6	C5	117.6°	119.6°
H91	C9	H92	99.0°	109.4°
CA1	C10	C14	113.5°	109.5°
CA1	C10	H101	98.4°	109.4°
C10	CA1	OA1	115.7°	120.0°
C10	CA1	OA2	117.7°	120.1°
C14	C10	H101	110.9°	109.5°
C10	C14	C13	119.6°	119.8°
C10	C14	C15	122.0°	119.8°
OA1	CA1	OA2	113.6°	119.9°
CA1	OA2	HOA1	117.7°	120.1°
C6	C5	H5	120.2°	120.2°
C11	C16	C15	120.9°	119.9°
C11	C16	H161	120.3°	120.0°
C16	C11	C17	121.8°	120.2°
C16	C11	C12	117.6°	119.7°
C15	C16	H161	118.8°	120.1°
C16	C15	C14	121.1°	120.1°
C16	C15	H151	118.6°	119.9°
C17	C11	C12	120.6°	120.2°
C11	C17	O17	119.9°	120.0°
C11	C17	N	119.6°	120.0°
C11	C12	C13	121.6°	119.9°
C11	C12	H121	119.8°	120.1°
O17	C17	N	120.4°	120.0°
C17	N	CA	130.8°	120.0°
C17	N	HN	108.7°	119.9°
C13	C12	H121	118.6°	120.0°
C12	C13	C14	120.3°	120.1°
C12	C13	H131	119.7°	119.9°
C14	C13	H131	119.9°	119.9°
C13	C14	C15	118.4°	120.3°
C14	C15	H151	120.3°	120.0°
CA	N	HN	120.5°	120.0°
N	CA	C	120.5°	109.5°
N	CA	CB	111.0°	109.5°
N	CA	HA	100.0°	109.5°
C	CA	CB	109.8°	109.5°
C	CA	HA	101.6°	109.4°
CA	C	O	122.7°	120.0°
CA	C	OT	114.1°	120.0°
CB	CA	HA	113.2°	109.4°
CA	CB	CG	119.5°	109.5°
CA	CB	HB1	108.6°	109.4°
CA	CB	HB2	108.6°	109.5°
O	C	OT	123.2°	120.0°
C	OT	HOT	114.1°	120.0°
CG	CB	HB1	108.6°	109.4°
CG	CB	HB2	108.7°	109.5°
CB	CG	CD	115.6°	109.5°
CB	CG	HG1	109.9°	109.4°
CB	CG	HG2	110.0°	109.5°
HB1	CB	HB2	101.4°	109.5°
CD	CG	HG1	110.0°	109.4°
CD	CG	HG2	110.0°	109.5°
CG	CD	OE1	123.6°	120.0°
CG	CD	OE2	112.9°	120.0°
HG1	CG	HG2	100.2°	109.4°
OE1	CD	OE2	123.5°	120.0°
CD	OE2	HOE1	112.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	NA2	N3	179.7°	179.7°
N1	C2	NA2	HNA1	180.0°	179.7°
N1	C2	NA2	HNA2	54.8°	0.5°
N1	C2	N3	C4	0.6°	0.3°
C2	N1	C8A	C4A	0.6°	0.5°
C2	N1	C8A	C8	180.0°	179.7°
C8A	N1	C2	NA2	179.7°	179.7°
C8A	N1	C2	N3	0.6°	0.5°
N1	C8A	C4A	C4	0.4°	0.3°
N1	C8A	C4A	C8	179.4°	179.7°
N1	C8A	C4A	C5	179.1°	179.7°
N1	C8A	C8	C7	179.2°	179.7°
N1	C8A	C8	H8	0.8°	0.3°
C2	NA2	HNA1	HNA2	125.2°	179.8°
NA2	C2	N3	C4	179.7°	180.0°
N3	C2	NA2	HNA1	0.3°	0.0°
N3	C2	NA2	HNA2	124.9°	179.8°
C2	N3	C4	O4	179.9°	180.0°
C2	N3	C4	C4A	0.5°	0.0°
N3	C4	O4	C4A	179.6°	180.0°
N3	C4	O4	H4O	180.0°	90.0°
N3	C4	C4A	C8A	0.4°	0.0°
N3	C4	C4A	C5	179.0°	180.0°
O4	C4	C4A	C8A	180.0°	180.0°
O4	C4	C4A	C5	1.3°	0.0°
C4A	C4	O4	H4O	0.4°	90.0°
C4	C4A	C8A	C5	178.7°	180.0°
C4	C4A	C8A	C8	179.9°	180.0°
C4	C4A	C5	C6	179.4°	180.0°
C4	C4A	C5	H5	0.6°	0.1°
C4A	C8A	C8	C7	1.3°	0.0°
C4A	C8A	C8	H8	178.6°	180.0°
C8A	C4A	C5	C6	0.8°	0.0°
C8A	C4A	C5	H5	179.2°	179.9°
C5	C4A	C8A	C8	1.4°	0.0°
C4A	C5	C6	C7	0.1°	0.0°
C4A	C5	C6	C9	177.8°	180.0°
C4A	C5	C6	H5	180.0°	179.9°
C8A	C8	C7	H8	180.0°	180.0°
C8A	C8	C7	C6	0.6°	0.0°
C8A	C8	C7	H7	179.4°	179.9°
C8	C7	C6	H7	180.0°	179.9°
C8	C7	C6	C9	177.6°	180.0°
C8	C7	C6	C5	0.0°	0.0°
H8	C8	C7	C6	179.4°	180.0°
H8	C8	C7	H7	0.6°	0.1°
C7	C6	C9	C10	116.7°	84.4°
C7	C6	C9	C5	177.7°	180.0°
C7	C6	C9	H91	8.6°	35.7°
C7	C6	C9	H92	118.0°	155.6°
C7	C6	C5	H5	180.0°	179.9°
H7	C7	C6	C9	2.4°	0.0°
H7	C7	C6	C5	180.0°	179.9°
C10	C9	C6	H91	125.3°	120.1°
C10	C9	C6	H92	125.2°	120.0°
C10	C9	H91	H92	117.3°	120.0°
C9	C10	CA1	C14	132.9°	120.0°
C9	C10	CA1	H101	110.0°	120.0°
C9	C10	C14	H101	113.1°	120.0°
C9	C10	CA1	OA1	47.6°	32.4°
C9	C10	CA1	OA2	173.5°	147.6°
C10	C9	C6	C5	61.0°	95.6°
C9	C10	C14	C13	138.2°	120.0°
C9	C10	C14	C15	40.2°	60.3°
C6	C9	H91	H92	117.3°	119.9°
C6	C9	C10	CA1	160.5°	174.9°
C6	C9	C10	C14	65.2°	65.1°
C6	C9	C10	H101	53.0°	55.0°
C9	C6	C5	H5	2.2°	0.1°
H91	C9	C10	CA1	74.2°	54.9°
H91	C9	C10	C14	60.0°	174.9°
H91	C9	C10	H101	178.2°	65.1°
H91	C9	C6	C5	173.8°	144.4°
H92	C9	C10	CA1	35.2°	65.1°
H92	C9	C10	C14	169.5°	54.9°
H92	C9	C10	H101	72.3°	175.0°
H92	C9	C6	C5	64.3°	24.4°
CA1	C10	C14	H101	109.6°	119.9°
C10	CA1	OA1	OA2	140.6°	180.0°
CA1	C10	C14	C13	84.5°	120.0°
CA1	C10	C14	C15	97.1°	59.7°
C10	CA1	OA2	HOA1	179.9°	179.9°
C14	C10	CA1	OA1	179.5°	87.6°
C14	C10	CA1	OA2	40.6°	92.3°
C10	C14	C15	C16	178.8°	179.7°
C10	C14	C13	C12	179.0°	180.0°
C10	C14	C13	C15	178.4°	179.7°
C10	C14	C13	H131	1.0°	0.0°
C10	C14	C15	H151	1.2°	0.3°
H101	C10	CA1	OA1	62.4°	152.4°
H101	C10	CA1	OA2	76.6°	27.6°
H101	C10	C14	C13	25.1°	0.0°
H101	C10	C14	C15	153.3°	179.7°
OA1	CA1	OA2	HOA1	40.2°	0.1°
C11	C16	C15	H161	179.9°	179.8°
C16	C11	C17	C12	179.6°	180.0°
C16	C11	C17	O17	175.9°	180.0°
C16	C11	C17	N	3.8°	0.0°
C16	C11	C12	C13	1.0°	0.0°
C16	C11	C12	H121	179.0°	180.0°
C11	C16	C15	C14	0.6°	0.5°
C11	C16	C15	H151	179.4°	179.9°
C15	C16	C11	C17	179.5°	179.7°
C15	C16	C11	C12	0.8°	0.2°
C16	C15	C14	C13	0.4°	0.5°
C16	C15	C14	H151	180.0°	179.4°
H161	C16	C11	C17	0.5°	0.1°
H161	C16	C11	C12	179.1°	179.9°
H161	C16	C15	C14	179.4°	179.7°
H161	C16	C15	H151	0.7°	0.2°
C11	C17	O17	N	179.6°	180.0°
C17	C11	C12	C13	179.4°	179.9°
C17	C11	C12	H121	0.6°	0.0°
C11	C17	N	CA	179.4°	179.9°
C11	C17	N	HN	0.6°	0.0°
C12	C11	C17	O17	4.5°	0.0°
C12	C11	C17	N	175.9°	180.0°
C11	C12	C13	H121	180.0°	179.9°
C11	C12	C13	C14	0.8°	0.1°
C11	C12	C13	H131	179.2°	180.0°
O17	C17	N	CA	0.2°	0.0°
O17	C17	N	HN	179.7°	180.0°
C17	N	CA	HN	180.0°	179.9°
C17	N	CA	C	94.4°	90.0°
C17	N	CA	CB	36.0°	150.0°
C17	N	CA	HA	155.8°	30.0°
C12	C13	C14	H131	180.0°	180.0°
C12	C13	C14	C15	0.5°	0.3°
H121	C12	C13	C14	179.2°	180.0°
H121	C12	C13	H131	0.8°	0.1°
C13	C14	C15	H151	179.6°	180.0°
H131	C13	C14	C15	179.5°	179.7°
N	CA	C	CB	130.9°	120.1°
N	CA	C	HA	109.0°	120.0°
N	CA	CB	HA	111.5°	120.0°
N	CA	C	O	117.0°	150.0°
N	CA	C	OT	64.6°	30.0°
N	CA	CB	CG	75.7°	59.9°
N	CA	CB	HB1	49.5°	60.0°
N	CA	CB	HB2	159.0°	180.0°
HN	N	CA	C	85.6°	90.0°
HN	N	CA	CB	144.0°	30.1°
HN	N	CA	HA	24.3°	150.0°
C	CA	CB	HA	112.7°	120.0°
CA	C	O	OT	178.2°	180.0°
C	CA	CB	CG	148.5°	180.0°
C	CA	CB	HB1	86.2°	60.0°
C	CA	CB	HB2	23.2°	59.9°
CA	C	OT	HOT	180.0°	180.0°
CB	CA	C	O	112.1°	90.0°
CB	CA	C	OT	66.3°	90.1°
CA	CB	CG	HB1	125.2°	120.0°
CA	CB	CG	HB2	125.3°	120.1°
CA	CB	HB1	HB2	114.3°	120.0°
CA	CB	CG	CD	26.0°	180.0°
CA	CB	CG	HG1	99.2°	60.0°
CA	CB	CG	HG2	151.3°	59.9°
HA	CA	C	O	8.0°	30.0°
HA	CA	C	OT	173.6°	150.0°
HA	CA	CB	CG	35.8°	60.0°
HA	CA	CB	HB1	161.0°	180.0°
HA	CA	CB	HB2	89.5°	60.0°
O	C	OT	HOT	1.7°	0.0°
CG	CB	HB1	HB2	114.3°	120.0°
CB	CG	CD	HG1	125.2°	119.9°
CB	CG	CD	HG2	125.3°	120.1°
CB	CG	HG1	HG2	115.8°	120.0°
CB	CG	CD	OE1	119.9°	0.1°
CB	CG	CD	OE2	59.9°	180.0°
HB1	CB	CG	CD	151.2°	60.0°
HB1	CB	CG	HG1	26.0°	180.0°
HB1	CB	CG	HG2	83.5°	60.1°
HB2	CB	CG	CD	99.3°	59.9°
HB2	CB	CG	HG1	135.5°	60.0°
HB2	CB	CG	HG2	26.0°	179.9°
CD	CG	HG1	HG2	115.8°	120.0°
CG	CD	OE1	OE2	179.8°	179.9°
CG	CD	OE2	HOE1	180.0°	180.0°
HG1	CG	CD	OE1	5.3°	120.0°
HG1	CG	CD	OE2	174.9°	60.0°
HG2	CG	CD	OE1	114.8°	120.0°
HG2	CG	CD	OE2	65.4°	59.9°
OE1	CD	OE2	HOE1	0.2°	0.0°

Definition date:	1999-07-30
Last modified:	2020-06-17
Release status:	REL
Processing site:	RCSB
Derived from:	1C3E