BJI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.52Å
C2	C5	sing	1.51Å	1.54Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.11Å
C1	N1	sing	1.46Å	1.47Å
C1	B	sing	1.57Å	1.80Å
C1	H1	sing	1.09Å	1.11Å
N1	C3	sing	1.35Å	1.35Å
N1	HN1	sing	0.97Å	1.02Å
C3	C4	sing	1.51Å	1.55Å
C3	O2	doub	1.21Å	1.24Å
C4	H41	sing	1.09Å	1.11Å
C4	H42	sing	1.09Å	1.12Å
C4	H43	sing	1.09Å	1.11Å
C11	O3	sing	1.35Å	1.24Å
C11	O4	doub	1.22Å	1.23Å
C11	C9	sing	1.48Å	1.51Å
O3	HO3	sing	0.97Å	0.95Å
B	OB1	sing	1.42Å	1.56Å
B	OB2	sing	1.42Å	1.52Å
OB1	HOB1	sing	0.97Å	0.95Å
C6	C5	doub	1.38Å	1.51Å	Aromatic
C6	C7	sing	1.38Å	1.53Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	C10	sing	1.38Å	1.51Å	Aromatic
C7	C8	doub	1.38Å	1.51Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C10	C9	doub	1.40Å	1.49Å	Aromatic
C10	H10	sing	1.08Å	1.10Å
C8	C9	sing	1.40Å	1.49Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
OB2	HOB2	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C5	99.7°	109.5°
C1	C2	H21	115.9°	109.4°
C1	C2	H22	116.0°	109.5°
C2	C1	N1	105.7°	109.5°
C2	C1	B	131.1°	109.4°
C2	C1	H1	95.9°	109.5°
C5	C2	H21	116.0°	109.4°
C5	C2	H22	116.0°	109.5°
C2	C5	C6	107.3°	120.0°
C2	C5	C10	132.9°	119.9°
H21	C2	H22	94.5°	109.5°
N1	C1	B	109.1°	109.5°
N1	C1	H1	125.1°	109.4°
C1	N1	C3	127.3°	120.1°
C1	N1	HN1	121.3°	120.0°
B	C1	H1	91.2°	109.5°
C1	B	OB1	105.8°	120.0°
C1	B	OB2	106.0°	120.0°
C3	N1	HN1	111.4°	120.0°
N1	C3	C4	115.5°	120.1°
N1	C3	O2	124.0°	120.0°
C4	C3	O2	120.5°	119.9°
C3	C4	H41	115.5°	109.6°
C3	C4	H42	110.0°	109.4°
C3	C4	H43	110.0°	109.5°
H41	C4	H42	110.0°	109.4°
H41	C4	H43	110.0°	109.5°
H42	C4	H43	100.2°	109.4°
O3	C11	O4	124.6°	120.0°
O3	C11	C9	117.5°	120.0°
C11	O3	HO3	124.6°	120.0°
O4	C11	C9	117.4°	120.0°
C11	C9	C10	115.1°	120.2°
C11	C9	C8	121.3°	120.1°
OB1	B	OB2	109.2°	120.0°
B	OB1	HOB1	105.8°	106.8°
B	OB2	HOB2	106.0°	106.8°
C5	C6	C7	120.3°	120.3°
C5	C6	H6	119.1°	119.8°
C6	C5	C10	119.0°	120.1°
C7	C6	H6	120.6°	119.9°
C6	C7	C8	120.2°	120.2°
C6	C7	H7	120.5°	119.9°
C5	C10	C9	119.5°	119.9°
C5	C10	H10	120.9°	120.1°
C8	C7	H7	119.3°	119.9°
C7	C8	C9	117.1°	119.8°
C7	C8	H8	122.1°	120.1°
C9	C10	H10	119.6°	120.0°
C10	C9	C8	123.5°	119.7°
C9	C8	H8	120.8°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C5	H21	125.2°	119.9°
C1	C2	C5	H22	125.3°	120.1°
C1	C2	H21	H22	121.8°	120.0°
C2	C1	N1	B	145.1°	120.0°
C2	C1	N1	H1	109.2°	120.0°
C2	C1	B	H1	98.9°	120.0°
C2	C1	N1	C3	70.1°	150.0°
C2	C1	N1	HN1	110.0°	30.0°
C2	C1	B	OB1	92.3°	60.0°
C2	C1	B	OB2	151.8°	120.0°
C1	C2	C5	C6	107.9°	89.9°
C1	C2	C5	C10	82.3°	90.3°
C5	C2	H21	H22	121.8°	120.0°
C5	C2	C1	N1	73.1°	179.9°
C5	C2	C1	B	61.1°	60.1°
C5	C2	C1	H1	157.9°	59.9°
C2	C5	C6	C10	171.5°	179.8°
C2	C5	C6	C7	171.4°	180.0°
C2	C5	C6	H6	8.7°	0.0°
C2	C5	C10	C9	169.9°	179.8°
C2	C5	C10	H10	10.1°	0.2°
H21	C2	C1	N1	161.7°	60.0°
H21	C2	C1	B	64.1°	180.0°
H21	C2	C1	H1	32.7°	60.0°
H21	C2	C5	C6	126.8°	30.0°
H21	C2	C5	C10	43.0°	149.8°
H22	C2	C1	N1	52.2°	60.0°
H22	C2	C1	B	173.6°	60.0°
H22	C2	C1	H1	76.8°	180.0°
H22	C2	C5	C6	17.3°	150.0°
H22	C2	C5	C10	152.5°	29.8°
N1	C1	B	H1	128.0°	120.0°
C1	N1	C3	HN1	180.0°	180.0°
C1	N1	C3	C4	179.7°	180.0°
C1	N1	C3	O2	2.3°	0.1°
N1	C1	B	OB1	40.8°	60.0°
N1	C1	B	OB2	75.1°	120.0°
B	C1	N1	C3	144.8°	90.0°
B	C1	N1	HN1	35.1°	90.0°
C1	B	OB1	OB2	113.8°	180.0°
C1	B	OB1	HOB1	180.0°	180.0°
C1	B	OB2	HOB2	180.0°	0.0°
H1	C1	N1	C3	39.1°	30.0°
H1	C1	N1	HN1	140.8°	150.0°
H1	C1	B	OB1	168.8°	180.0°
H1	C1	B	OB2	52.9°	0.0°
N1	C3	C4	O2	177.5°	179.9°
N1	C3	C4	H41	180.0°	180.0°
N1	C3	C4	H42	54.7°	60.0°
N1	C3	C4	H43	54.7°	59.9°
HN1	N1	C3	C4	0.4°	0.0°
HN1	N1	C3	O2	177.8°	179.9°
C3	C4	H41	H42	125.2°	120.0°
C3	C4	H41	H43	125.3°	120.1°
C3	C4	H42	H43	115.8°	120.0°
O2	C3	C4	H41	2.5°	0.1°
O2	C3	C4	H42	127.8°	120.1°
O2	C3	C4	H43	122.8°	120.0°
H41	C4	H42	H43	115.9°	120.0°
O3	C11	O4	C9	171.4°	179.9°
O3	C11	C9	C10	26.4°	179.8°
O3	C11	C9	C8	152.1°	0.0°
O4	C11	O3	HO3	180.0°	0.0°
O4	C11	C9	C10	161.6°	0.2°
O4	C11	C9	C8	19.9°	179.9°
C9	C11	O3	HO3	8.6°	180.0°
C11	C9	C10	C5	176.7°	179.8°
C11	C9	C8	C7	172.8°	179.9°
C11	C9	C10	C8	178.5°	179.8°
C11	C9	C10	H10	3.4°	0.1°
C11	C9	C8	H8	7.3°	0.1°
OB1	B	OB2	HOB2	66.4°	180.0°
OB2	B	OB1	HOB1	66.3°	0.0°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	4.1°	0.0°
C5	C6	C7	H7	175.9°	180.0°
C6	C5	C10	C9	1.1°	0.4°
C6	C5	C10	H10	179.0°	179.9°
C7	C6	C5	C10	0.1°	0.2°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	6.6°	0.1°
C6	C7	C8	H8	173.4°	179.9°
H6	C6	C5	C10	179.9°	179.7°
H6	C6	C7	C8	175.9°	179.9°
H6	C6	C7	H7	4.1°	0.1°
C5	C10	C9	H10	180.0°	179.6°
C5	C10	C9	C8	1.8°	0.5°
C7	C8	C9	C10	5.6°	0.3°
C7	C8	C9	H8	180.0°	179.9°
H7	C7	C8	C9	173.4°	179.9°
H7	C7	C8	H8	6.6°	0.1°
C10	C9	C8	H8	174.4°	179.8°
H10	C10	C9	C8	178.2°	179.9°

Definition date:	2000-04-17
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	1ERM