3BH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O15	C8	sing	1.43Å	1.45Å
C8	C14	sing	1.55Å	1.53Å
C8	C3	sing	1.55Å	1.53Å
C14	O19	sing	1.43Å	1.45Å
C14	C13	sing	1.54Å	1.55Å
C13	C18	sing	1.53Å	1.56Å
C13	O7	sing	1.44Å	1.44Å
C18	O20	sing	1.43Å	1.42Å
O7	C3	sing	1.44Å	1.43Å
C3	N1	sing	1.47Å	1.48Å
N1	C2	sing	1.38Å	1.33Å	Aromatic
N1	C4	sing	1.37Å	1.34Å	Aromatic
C2	N6	doub	1.33Å	1.35Å	Aromatic
C2	C5	sing	1.40Å	1.40Å	Aromatic
N6	C12	sing	1.32Å	1.31Å	Aromatic
C12	N16	doub	1.32Å	1.40Å	Aromatic
N16	C11	sing	1.33Å	1.39Å	Aromatic
C11	N17	sing	1.39Å	1.34Å
C11	C5	doub	1.40Å	1.39Å	Aromatic
C5	N9	sing	1.36Å	1.33Å	Aromatic
N9	C4	doub	1.31Å	1.33Å	Aromatic
C4	N10	sing	1.38Å	1.34Å
O15	HO15	sing	0.97Å	0.95Å
C8	H8	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
O19	HO19	sing	0.97Å	0.95Å
C13	H13	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
O20	HO20	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
N17	HN17	sing	0.97Å	1.00Å
N17	HN1A	sing	0.97Å	1.00Å
N10	HN10	sing	0.97Å	1.00Å
N10	HN1B	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O15	C8	C14	113.6°	110.9°
O15	C8	C3	112.5°	110.9°
C8	O15	HO15	109.5°	114.0°
O15	C8	H8	102.1°	110.8°
C14	C8	C3	100.3°	102.1°
C8	C14	O19	113.3°	110.5°
C8	C14	C13	102.8°	104.2°
C14	C8	H8	113.9°	110.9°
C8	C14	H14	111.0°	110.5°
C8	C3	O7	105.7°	103.5°
C8	C3	N1	111.1°	110.6°
C3	C8	H8	115.0°	110.9°
C8	C3	H3	111.4°	110.6°
O19	C14	C13	108.2°	110.5°
O19	C14	H14	105.9°	110.5°
C14	O19	HO19	109.5°	114.0°
C14	C13	C18	115.5°	109.9°
C14	C13	O7	107.8°	107.3°
C13	C14	H14	115.8°	110.5°
C14	C13	H13	105.1°	109.9°
C18	C13	O7	104.6°	109.9°
C13	C18	O20	109.1°	109.5°
C18	C13	H13	108.2°	109.9°
C13	C18	H18	109.6°	109.5°
C13	C18	H18A	109.7°	109.4°
C13	O7	C3	107.3°	107.0°
O7	C13	H13	116.0°	110.0°
O20	C18	H18	109.6°	109.5°
O20	C18	H18A	109.7°	109.5°
C18	O20	HO20	109.5°	114.0°
O7	C3	N1	110.8°	110.6°
O7	C3	H3	111.7°	110.6°
C3	N1	C2	122.7°	126.3°
C3	N1	C4	129.9°	126.3°
N1	C3	H3	106.3°	110.7°
C2	N1	C4	107.3°	107.5°
N1	C2	N6	130.9°	134.8°
N1	C2	C5	107.5°	106.1°
N1	C4	N9	110.3°	109.7°
N1	C4	N10	125.8°	125.1°
N6	C2	C5	121.6°	119.1°
C2	N6	C12	120.6°	120.7°
C2	C5	C11	118.8°	118.2°
C2	C5	N9	107.3°	107.3°
N6	C12	N16	120.6°	122.4°
N6	C12	H12	119.7°	118.8°
C12	N16	C11	120.5°	121.2°
N16	C12	H12	119.7°	118.8°
N16	C11	N17	119.5°	120.8°
N16	C11	C5	117.9°	118.5°
N17	C11	C5	122.6°	120.8°
C11	N17	HN17	109.5°	120.0°
C11	N17	HN1A	109.5°	120.0°
C11	C5	N9	133.9°	134.6°
C5	N9	C4	107.5°	109.4°
N9	C4	N10	123.8°	125.1°
C4	N10	HN10	109.5°	120.0°
C4	N10	HN1B	109.5°	120.0°
H18	C18	H18A	109.2°	109.5°
HN17	N17	HN1A	109.5°	120.0°
HN10	N10	HN1B	109.4°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O15	C8	C14	C3	120.2°	118.2°
O15	C8	C14	H8	116.3°	123.6°
O15	C8	C3	H8	116.3°	123.6°
O15	C8	C14	O19	37.1°	20.4°
O15	C8	C14	C13	153.7°	139.1°
O15	C8	C3	O7	161.6°	155.2°
O15	C8	C3	N1	78.1°	86.3°
O15	C8	C14	H14	81.9°	102.1°
O15	C8	C3	H3	40.2°	36.7°
C14	C8	C3	H8	122.7°	118.2°
C8	C14	O19	C13	113.3°	114.8°
C8	C14	O19	H14	121.9°	122.6°
C8	C14	C13	H14	121.2°	118.8°
C8	C14	C13	C18	99.9°	121.5°
C8	C14	C13	O7	16.6°	2.0°
C14	C8	C3	O7	40.6°	37.0°
C14	C8	C3	N1	160.8°	155.5°
C14	C8	O15	HO15	122.5°	61.5°
C8	C14	O19	HO19	130.9°	180.0°
C8	C14	C13	H13	140.9°	117.5°
C14	C8	C3	H3	80.8°	81.5°
C3	C8	C14	O19	83.1°	97.8°
C3	C8	C14	C13	33.4°	20.9°
C8	C3	O7	C13	31.4°	40.1°
C8	C3	O7	N1	120.4°	118.5°
C8	C3	O7	H3	121.3°	118.5°
C8	C3	N1	H3	121.3°	123.0°
C8	C3	N1	C2	112.7°	105.0°
C8	C3	N1	C4	67.7°	75.3°
C3	C8	O15	HO15	9.4°	174.2°
C3	C8	C14	H14	157.9°	139.7°
O19	C14	C13	H14	118.7°	122.6°
O19	C14	C13	C18	140.0°	119.9°
O19	C14	C13	O7	103.5°	120.7°
O19	C14	C8	H8	153.5°	144.0°
O19	C14	C13	H13	20.8°	1.2°
C14	C13	C18	O7	118.3°	117.8°
C14	C13	C18	H13	117.5°	121.0°
C14	C13	O7	H13	117.4°	119.4°
C14	C13	C18	O20	61.1°	175.0°
C14	C13	O7	C3	8.9°	26.5°
C13	C14	C8	H8	90.0°	97.3°
C13	C14	O19	HO19	115.8°	65.3°
C14	C13	C18	H18	178.9°	55.0°
C14	C13	C18	H18A	59.0°	65.0°
C18	C13	O7	H13	119.1°	121.1°
C13	C18	O20	H18	120.0°	120.0°
C13	C18	O20	H18A	120.2°	119.9°
C18	C13	O7	C3	132.4°	146.0°
C18	C13	C14	H14	21.3°	2.7°
C13	C18	H18	H18A	120.2°	120.0°
C13	C18	O20	HO20	60.8°	180.0°
O7	C13	C18	O20	57.2°	67.2°
C13	O7	C3	N1	151.8°	158.6°
O7	C13	C14	H14	137.9°	116.7°
O7	C13	C18	H18	62.8°	172.8°
O7	C13	C18	H18A	177.4°	52.8°
C13	O7	C3	H3	89.9°	78.4°
O20	C18	C13	H13	178.6°	54.0°
O20	C18	H18	H18A	120.1°	120.0°
O7	C3	N1	H3	121.5°	123.0°
O7	C3	N1	C2	130.1°	141.0°
O7	C3	N1	C4	49.5°	38.7°
O7	C3	C8	H8	82.0°	81.2°
C3	O7	C13	H13	108.5°	92.9°
C3	N1	C2	C4	179.7°	179.7°
C3	N1	C2	N6	1.3°	0.0°
C3	N1	C2	C5	180.0°	180.0°
C3	N1	C4	N9	179.8°	179.8°
C3	N1	C4	N10	0.6°	0.0°
N1	C3	C8	H8	38.2°	37.3°
N1	C2	N6	C5	178.6°	180.0°
N1	C2	N6	C12	179.9°	180.0°
N1	C2	C5	C11	179.9°	180.0°
N1	C2	C5	N9	0.4°	0.0°
C2	N1	C4	N9	0.2°	0.4°
C2	N1	C4	N10	179.7°	179.7°
C2	N1	C3	H3	8.6°	18.0°
C4	N1	C2	N6	178.4°	179.7°
C4	N1	C2	C5	0.3°	0.2°
N1	C4	N9	C5	0.0°	0.4°
N1	C4	N9	N10	179.5°	179.8°
C4	N1	C3	H3	171.0°	161.7°
N1	C4	N10	HN10	69.8°	0.0°
N1	C4	N10	HN1B	170.2°	180.0°
C2	N6	C12	N16	0.6°	0.0°
N6	C2	C5	C11	1.2°	0.0°
N6	C2	C5	N9	178.5°	180.0°
C2	N6	C12	H12	179.3°	180.0°
C5	C2	N6	C12	1.5°	0.0°
C2	C5	C11	N16	0.2°	0.0°
C2	C5	C11	N17	178.7°	180.0°
C2	C5	C11	N9	179.7°	180.0°
C2	C5	N9	C4	0.2°	0.3°
N6	C12	N16	H12	180.0°	180.0°
N6	C12	N16	C11	0.4°	0.0°
C12	N16	C11	N17	179.5°	180.0°
C12	N16	C11	C5	0.6°	0.1°
N16	C11	N17	C5	178.8°	180.0°
N16	C11	C5	N9	179.5°	180.0°
C11	N16	C12	H12	179.6°	180.0°
N16	C11	N17	HN17	41.0°	0.0°
N16	C11	N17	HN1A	161.1°	179.9°
N17	C11	C5	N9	1.7°	0.0°
C11	N17	HN17	HN1A	120.0°	179.9°
C11	C5	N9	C4	179.9°	179.7°
C5	C11	N17	HN17	140.1°	180.0°
C5	C11	N17	HN1A	20.1°	0.1°
C5	N9	C4	N10	179.5°	179.7°
N9	C4	N10	HN10	109.6°	179.8°
N9	C4	N10	HN1B	10.4°	0.2°
C4	N10	HN10	HN1B	120.0°	180.0°
HO15	O15	C8	H8	114.4°	62.2°
H8	C8	C14	H14	34.5°	21.5°
H8	C8	C3	H3	156.5°	160.3°
H14	C14	O19	HO19	9.0°	57.3°
H14	C14	C13	H13	97.9°	123.7°
H13	C13	C18	H18	61.4°	66.0°
H13	C13	C18	H18A	58.4°	174.0°
H18	C18	O20	HO20	59.3°	60.0°
H18A	C18	O20	HO20	179.1°	60.1°

Definition date:	2009-01-28
Last modified:	2021-03-01
Release status:	REL
Processing site:	PDBJ
Derived from:	3FZH