BAG

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O9	C8	doub	1.22Å	1.21Å
C8	C10	sing	1.48Å	1.51Å
C8	N16	sing	1.35Å	1.34Å
C10	C11	sing	1.40Å	1.53Å	Aromatic
C10	C12	doub	1.40Å	1.52Å	Aromatic
C11	C13	doub	1.38Å	1.53Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C13	C15	sing	1.38Å	1.52Å	Aromatic
C13	H13	sing	1.08Å	1.10Å
C15	C14	doub	1.38Å	1.51Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C14	C12	sing	1.38Å	1.52Å	Aromatic
C14	H14	sing	1.08Å	1.10Å
C12	H12	sing	1.08Å	1.10Å
N16	C17	sing	1.40Å	1.47Å
N16	H16	sing	0.97Å	1.02Å
C17	C1	doub	1.33Å	1.49Å
C17	C3	sing	1.51Å	1.52Å
C1	N18	sing	1.40Å	1.32Å
C1	O2	sing	1.36Å	1.22Å
N18	H181	sing	0.97Å	1.02Å
N18	H182	sing	0.97Å	1.02Å
O2	HO2	sing	0.97Å	0.95Å
C3	C4	sing	1.53Å	1.52Å
C3	H31	sing	1.09Å	1.12Å
C3	H32	sing	1.09Å	1.12Å
C4	CD	sing	1.53Å	1.52Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
CD	NE	sing	1.46Å	1.44Å
CD	HD1	sing	1.09Å	1.12Å
CD	HD2	sing	1.09Å	1.11Å
NE	CZ	sing	1.38Å	1.41Å
NE	HNE	sing	0.97Å	1.02Å
CZ	NH2	sing	1.38Å	1.43Å
CZ	NH1	doub	1.30Å	1.45Å
NH2	HH21	sing	0.97Å	1.02Å
NH2	HH22	sing	0.97Å	1.02Å
NH1	HH1	sing	0.97Å	1.02Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O9	C8	C10	116.6°	119.9°
O9	C8	N16	119.7°	120.0°
C10	C8	N16	123.6°	120.0°
C8	C10	C11	114.0°	120.2°
C8	C10	C12	126.9°	120.2°
C8	N16	C17	117.8°	120.0°
C8	N16	H16	116.7°	120.0°
C11	C10	C12	119.0°	119.7°
C10	C11	C13	119.7°	119.9°
C10	C11	H11	120.3°	120.0°
C10	C12	C14	121.4°	119.9°
C10	C12	H12	119.2°	120.1°
C13	C11	H11	120.1°	120.1°
C11	C13	C15	120.5°	120.1°
C11	C13	H13	119.7°	119.9°
C15	C13	H13	119.7°	119.9°
C13	C15	C14	120.0°	120.3°
C13	C15	H15	120.3°	119.8°
C14	C15	H15	119.7°	119.8°
C15	C14	C12	119.4°	120.1°
C15	C14	H14	120.1°	119.9°
C12	C14	H14	120.6°	120.0°
C14	C12	H12	119.4°	120.1°
C17	N16	H16	125.6°	120.0°
N16	C17	C1	113.7°	120.0°
N16	C17	C3	109.0°	120.0°
C1	C17	C3	107.7°	120.0°
C17	C1	N18	118.2°	120.0°
C17	C1	O2	118.7°	120.0°
C17	C3	C4	110.4°	109.5°
C17	C3	H31	111.9°	109.4°
C17	C3	H32	111.9°	109.4°
N18	C1	O2	123.1°	120.0°
C1	N18	H181	118.2°	120.0°
C1	N18	H182	109.1°	120.0°
C1	O2	HO2	118.7°	106.7°
H181	N18	H182	109.1°	120.0°
C4	C3	H31	111.8°	109.5°
C4	C3	H32	111.8°	109.5°
C3	C4	CD	112.4°	109.5°
C3	C4	H41	111.2°	109.4°
C3	C4	H42	111.2°	109.5°
H31	C3	H32	98.5°	109.4°
CD	C4	H41	111.1°	109.4°
CD	C4	H42	111.1°	109.5°
C4	CD	NE	109.3°	109.5°
C4	CD	HD1	112.3°	109.5°
C4	CD	HD2	112.3°	109.6°
H41	C4	H42	99.2°	109.5°
NE	CD	HD1	112.3°	109.4°
NE	CD	HD2	112.2°	109.4°
CD	NE	CZ	122.4°	120.0°
CD	NE	HNE	107.7°	119.9°
HD1	CD	HD2	98.2°	109.4°
CZ	NE	HNE	107.6°	120.1°
NE	CZ	NH2	115.6°	120.0°
NE	CZ	NH1	120.6°	120.0°
NH2	CZ	NH1	123.6°	120.0°
CZ	NH2	HH21	115.7°	119.9°
CZ	NH2	HH22	110.0°	120.0°
CZ	NH1	HH1	56.2°	120.0°
HH21	NH2	HH22	109.9°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O9	C8	C10	N16	175.8°	179.9°
O9	C8	C10	C11	2.8°	179.7°
O9	C8	C10	C12	178.1°	0.1°
O9	C8	N16	C17	1.6°	0.1°
O9	C8	N16	H16	178.4°	179.9°
C8	C10	C11	C12	175.7°	179.6°
C8	C10	C11	C13	178.3°	179.8°
C8	C10	C11	H11	1.7°	0.4°
C8	C10	C12	C14	177.7°	180.0°
C8	C10	C12	H12	2.3°	0.2°
C10	C8	N16	C17	177.3°	179.9°
C10	C8	N16	H16	2.7°	0.2°
N16	C8	C10	C11	178.7°	0.4°
N16	C8	C10	C12	6.0°	180.0°
C8	N16	C17	H16	180.0°	180.0°
C8	N16	C17	C1	68.7°	120.6°
C8	N16	C17	C3	171.2°	59.4°
C10	C11	C13	H11	180.0°	179.4°
C10	C11	C13	C15	1.5°	0.6°
C10	C11	C13	H13	178.5°	179.7°
C11	C10	C12	C14	2.6°	0.3°
C11	C10	C12	H12	177.4°	179.8°
C12	C10	C11	C13	2.6°	0.6°
C12	C10	C11	H11	177.4°	180.0°
C10	C12	C14	C15	1.4°	0.1°
C10	C12	C14	H12	180.0°	179.9°
C10	C12	C14	H14	178.6°	180.0°
C11	C13	C15	H13	180.0°	179.7°
C11	C13	C15	C14	0.3°	0.3°
C11	C13	C15	H15	179.7°	179.7°
H11	C11	C13	C15	178.5°	180.0°
H11	C11	C13	H13	1.5°	0.3°
C13	C15	C14	H15	180.0°	180.0°
C13	C15	C14	C12	0.2°	0.1°
C13	C15	C14	H14	179.8°	180.0°
H13	C13	C15	C14	179.7°	180.0°
H13	C13	C15	H15	0.3°	0.0°
C15	C14	C12	H14	180.0°	180.0°
C15	C14	C12	H12	178.6°	179.9°
H15	C15	C14	C12	179.8°	179.9°
H15	C15	C14	H14	0.2°	0.0°
H14	C14	C12	H12	1.4°	0.1°
N16	C17	C1	C3	120.9°	180.0°
N16	C17	C1	N18	33.8°	5.5°
N16	C17	C1	O2	146.5°	174.6°
N16	C17	C3	C4	159.6°	87.9°
N16	C17	C3	H31	34.4°	32.2°
N16	C17	C3	H32	75.1°	152.1°
H16	N16	C17	C1	111.3°	59.4°
H16	N16	C17	C3	8.8°	120.6°
C17	C1	N18	O2	179.7°	179.9°
C17	C1	N18	H181	180.0°	5.5°
C17	C1	N18	H182	54.7°	174.3°
C17	C1	O2	HO2	180.0°	124.7°
C1	C17	C3	C4	76.6°	92.2°
C1	C17	C3	H31	158.2°	147.8°
C1	C17	C3	H32	48.7°	27.9°
C3	C17	C1	N18	87.1°	174.5°
C3	C17	C1	O2	92.7°	5.4°
C17	C3	C4	H31	125.3°	120.0°
C17	C3	C4	H32	125.3°	120.0°
C17	C3	H31	H32	117.8°	119.9°
C17	C3	C4	CD	164.3°	180.0°
C17	C3	C4	H41	39.1°	60.0°
C17	C3	C4	H42	70.4°	59.9°
C1	N18	H181	H182	125.3°	179.7°
N18	C1	O2	HO2	0.3°	55.4°
O2	C1	N18	H181	0.3°	174.6°
O2	C1	N18	H182	125.6°	5.7°
C4	C3	H31	H32	117.7°	120.0°
C3	C4	CD	H41	125.3°	119.9°
C3	C4	CD	H42	125.3°	120.1°
C3	C4	H41	H42	117.1°	120.0°
C3	C4	CD	NE	176.0°	180.0°
C3	C4	CD	HD1	58.7°	60.0°
C3	C4	CD	HD2	50.8°	59.9°
H31	C3	C4	CD	70.4°	60.0°
H31	C3	C4	H41	164.4°	180.0°
H31	C3	C4	H42	54.9°	60.1°
H32	C3	C4	CD	39.0°	60.0°
H32	C3	C4	H41	86.2°	59.9°
H32	C3	C4	H42	164.3°	179.9°
CD	C4	H41	H42	117.0°	120.0°
C4	CD	NE	HD1	125.3°	120.0°
C4	CD	NE	HD2	125.2°	120.1°
C4	CD	HD1	HD2	118.2°	120.1°
C4	CD	NE	CZ	177.9°	180.0°
C4	CD	NE	HNE	52.6°	0.1°
H41	C4	CD	NE	50.8°	60.1°
H41	C4	CD	HD1	176.0°	180.0°
H41	C4	CD	HD2	74.4°	60.0°
H42	C4	CD	NE	58.7°	59.9°
H42	C4	CD	HD1	66.6°	60.1°
H42	C4	CD	HD2	176.1°	180.0°
NE	CD	HD1	HD2	118.2°	119.9°
CD	NE	CZ	HNE	125.3°	179.9°
CD	NE	CZ	NH2	179.9°	180.0°
CD	NE	CZ	NH1	3.7°	0.1°
HD1	CD	NE	CZ	52.6°	60.0°
HD1	CD	NE	HNE	72.7°	120.1°
HD2	CD	NE	CZ	56.9°	59.9°
HD2	CD	NE	HNE	177.8°	120.1°
NE	CZ	NH2	NH1	176.1°	180.0°
NE	CZ	NH2	HH21	180.0°	179.9°
NE	CZ	NH2	HH22	54.7°	0.0°
NE	CZ	NH1	HH1	126.1°	180.0°
HNE	NE	CZ	NH2	54.7°	0.0°
HNE	NE	CZ	NH1	129.1°	180.0°
CZ	NH2	HH21	HH22	125.3°	180.0°
NH2	CZ	NH1	HH1	49.8°	0.0°
NH1	CZ	NH2	HH21	3.9°	0.0°
NH1	CZ	NH2	HH22	129.2°	180.0°

Definition date:	2004-05-13
Last modified:	2021-03-01
Release status:	REL
Processing site:	RCSB
Derived from:	1WDA