BJH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.53Å	1.54Å
C2	C5	sing	1.51Å	1.54Å
C2	H21	sing	1.09Å	1.12Å
C2	H22	sing	1.09Å	1.11Å
C1	N1	sing	1.47Å	1.46Å
C1	B	sing	1.57Å	1.61Å
C1	H1	sing	1.09Å	1.11Å
N1	C3	sing	1.35Å	1.34Å
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	1.12Å
C11	O3	sing	1.35Å	1.25Å
C11	O4	doub	1.22Å	1.26Å
C11	C9	sing	1.47Å	1.54Å
O3	HO3	sing	0.97Å	0.95Å
B	OB1	sing	1.42Å	1.52Å
B	OB2	sing	1.42Å	1.46Å
OB1	HOB1	sing	0.97Å	0.95Å
C6	C5	doub	1.38Å	1.54Å	Aromatic
C6	C7	sing	1.39Å	1.55Å	Aromatic
C6	H6	sing	1.08Å	1.10Å
C5	C10	sing	1.39Å	1.53Å	Aromatic
C7	C8	doub	1.38Å	1.56Å	Aromatic
C7	H7	sing	1.08Å	1.10Å
C10	C9	doub	1.40Å	1.52Å	Aromatic
C10	O5	sing	1.36Å	1.25Å
C8	C9	sing	1.40Å	1.54Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
OB2	HOB2	sing	0.97Å	0.95Å
O5	HO5	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C5	111.1°	109.4°
C1	C2	H21	111.6°	109.5°
C1	C2	H22	111.6°	109.5°
C2	C1	N1	110.2°	109.5°
C2	C1	B	111.9°	109.5°
C2	C1	H1	107.7°	109.5°
C5	C2	H21	111.6°	109.5°
C5	C2	H22	111.6°	109.5°
C2	C5	C6	108.4°	120.0°
C2	C5	C10	133.0°	120.0°
H21	C2	H22	98.8°	109.5°
N1	C1	B	110.6°	109.5°
N1	C1	H1	109.1°	109.4°
C1	N1	C3	117.7°	120.1°
C1	N1	HN1	125.3°	120.0°
B	C1	H1	107.3°	109.5°
C1	B	OB1	112.8°	120.0°
C1	B	OB2	97.5°	120.0°
C3	N1	HN1	117.0°	120.0°
N1	C3	C4	117.3°	120.1°
N1	C3	O2	122.1°	120.0°
C4	C3	O2	120.6°	120.0°
C3	C4	H41	117.3°	109.5°
C3	C4	H42	109.4°	109.4°
C3	C4	H43	109.4°	109.5°
H41	C4	H42	109.4°	109.4°
H41	C4	H43	109.4°	109.5°
H42	C4	H43	100.7°	109.5°
O3	C11	O4	122.0°	120.0°
O3	C11	C9	116.7°	120.0°
C11	O3	HO3	122.0°	120.0°
O4	C11	C9	118.6°	120.0°
C11	C9	C10	112.1°	120.2°
C11	C9	C8	127.9°	120.2°
OB1	B	OB2	112.7°	120.0°
B	OB1	HOB1	112.8°	106.8°
B	OB2	HOB2	97.5°	106.9°
C5	C6	C7	120.2°	120.4°
C5	C6	H6	119.5°	119.8°
C6	C5	C10	118.5°	120.1°
C7	C6	H6	120.4°	119.8°
C6	C7	C8	120.0°	120.3°
C6	C7	H7	119.8°	119.8°
C5	C10	C9	122.3°	119.7°
C5	C10	O5	115.7°	120.1°
C8	C7	H7	120.2°	119.9°
C7	C8	C9	118.9°	119.9°
C7	C8	H8	121.3°	120.1°
C9	C10	O5	121.9°	120.2°
C10	C9	C8	120.0°	119.6°
C10	O5	HO5	115.7°	106.8°
C9	C8	H8	119.8°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C5	H21	125.2°	120.0°
C1	C2	C5	H22	125.3°	120.0°
C1	C2	H21	H22	117.5°	120.1°
C2	C1	N1	B	124.2°	120.0°
C2	C1	N1	H1	118.0°	119.9°
C2	C1	B	H1	117.9°	120.0°
C2	C1	N1	C3	77.8°	150.0°
C2	C1	N1	HN1	102.2°	30.1°
C2	C1	B	OB1	107.4°	60.0°
C2	C1	B	OB2	134.0°	120.0°
C1	C2	C5	C6	124.9°	90.0°
C1	C2	C5	C10	58.2°	90.3°
C5	C2	H21	H22	117.5°	120.0°
C5	C2	C1	N1	53.1°	179.9°
C5	C2	C1	B	70.3°	60.0°
C5	C2	C1	H1	172.0°	60.0°
C2	C5	C6	C10	177.4°	179.7°
C2	C5	C6	C7	178.3°	179.9°
C2	C5	C6	H6	1.7°	0.0°
C2	C5	C10	C9	178.1°	179.8°
C2	C5	C10	O5	3.9°	0.3°
H21	C2	C1	N1	178.4°	60.0°
H21	C2	C1	B	54.9°	180.0°
H21	C2	C1	H1	62.7°	59.9°
H21	C2	C5	C6	109.9°	29.9°
H21	C2	C5	C10	67.0°	149.8°
H22	C2	C1	N1	72.1°	60.1°
H22	C2	C1	B	164.4°	60.0°
H22	C2	C1	H1	46.8°	180.0°
H22	C2	C5	C6	0.4°	150.0°
H22	C2	C5	C10	176.5°	29.7°
N1	C1	B	H1	118.9°	119.9°
C1	N1	C3	HN1	180.0°	179.8°
C1	N1	C3	C4	177.1°	180.0°
C1	N1	C3	O2	3.9°	0.1°
N1	C1	B	OB1	15.8°	60.0°
N1	C1	B	OB2	102.7°	119.9°
B	C1	N1	C3	157.9°	89.9°
B	C1	N1	HN1	22.1°	89.9°
C1	B	OB1	OB2	109.2°	179.9°
C1	B	OB1	HOB1	180.0°	180.0°
C1	B	OB2	HOB2	180.0°	0.1°
H1	C1	N1	C3	40.2°	30.1°
H1	C1	N1	HN1	139.8°	150.0°
H1	C1	B	OB1	134.7°	180.0°
H1	C1	B	OB2	16.1°	0.0°
N1	C3	C4	O2	179.1°	179.9°
N1	C3	C4	H41	180.0°	180.0°
N1	C3	C4	H42	54.7°	60.1°
N1	C3	C4	H43	54.7°	59.9°
HN1	N1	C3	C4	3.0°	0.1°
HN1	N1	C3	O2	176.1°	180.0°
C3	C4	H41	H42	125.3°	120.0°
C3	C4	H41	H43	125.3°	120.1°
C3	C4	H42	H43	115.1°	120.0°
O2	C3	C4	H41	0.9°	0.1°
O2	C3	C4	H42	126.2°	120.0°
O2	C3	C4	H43	124.4°	120.0°
H41	C4	H42	H43	115.2°	120.0°
O3	C11	O4	C9	160.6°	179.9°
O3	C11	C9	C10	49.1°	179.7°
O3	C11	C9	C8	129.1°	0.1°
O4	C11	O3	HO3	180.0°	0.1°
O4	C11	C9	C10	149.3°	0.4°
O4	C11	C9	C8	32.6°	180.0°
C9	C11	O3	HO3	19.0°	180.0°
C11	C9	C10	C5	179.9°	179.8°
C11	C9	C8	C7	179.7°	179.9°
C11	C9	C10	C8	178.3°	179.6°
C11	C9	C10	O5	2.0°	0.3°
C11	C9	C8	H8	0.3°	0.2°
OB1	B	OB2	HOB2	61.4°	180.0°
OB2	B	OB1	HOB1	70.8°	0.1°
C5	C6	C7	H6	180.0°	179.9°
C5	C6	C7	C8	0.8°	0.1°
C5	C6	C7	H7	179.2°	180.0°
C6	C5	C10	C9	1.4°	0.5°
C6	C5	C10	O5	179.4°	180.0°
C7	C6	C5	C10	0.9°	0.2°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	1.2°	0.0°
C6	C7	C8	H8	178.8°	179.9°
H6	C6	C5	C10	179.1°	179.7°
H6	C6	C7	C8	179.2°	180.0°
H6	C6	C7	H7	0.9°	0.1°
C5	C10	C9	O5	177.9°	179.5°
C5	C10	C9	C8	1.8°	0.6°
C5	C10	O5	HO5	180.0°	90.5°
C7	C8	C9	C10	1.7°	0.3°
C7	C8	C9	H8	180.0°	179.9°
H7	C7	C8	C9	178.8°	180.0°
H7	C7	C8	H8	1.2°	0.0°
C10	C9	C8	H8	178.3°	179.8°
C9	C10	O5	HO5	2.0°	90.0°
O5	C10	C9	C8	179.7°	179.9°

Definition date:	2000-04-20
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1ERQ