5BN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N22	C21	sing	1.47Å	1.47Å
N22	H221	sing	1.01Å	1.02Å
N22	H222	sing	1.01Å	1.02Å
C21	C20	sing	1.53Å	1.56Å
C21	H211	sing	1.09Å	1.11Å
C21	H212	sing	1.09Å	1.11Å
C20	N19	sing	1.47Å	1.50Å
C20	H201	sing	1.09Å	1.12Å
C20	H202	sing	1.09Å	1.12Å
N19	C7	sing	1.39Å	1.45Å
N19	H19	sing	0.97Å	1.02Å
C7	C8	doub	1.39Å	1.44Å	Aromatic
C7	C4	sing	1.41Å	1.46Å	Aromatic
C8	C9	sing	1.40Å	1.49Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
C9	C14	sing	1.47Å	1.45Å	Aromatic
C9	C10	doub	1.40Å	1.46Å	Aromatic
C14	C15	doub	1.37Å	1.43Å	Aromatic
C14	N18	sing	1.37Å	1.35Å	Aromatic
C15	C16	sing	1.40Å	1.41Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	C17	doub	1.35Å	1.38Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
C17	N18	sing	1.36Å	1.38Å	Aromatic
C17	H17	sing	1.08Å	1.10Å
N18	H18	sing	0.97Å	1.02Å
C10	C11	sing	1.46Å	1.51Å
C10	C5	sing	1.41Å	1.39Å	Aromatic
C11	O13	doub	1.22Å	1.22Å
C11	N12	sing	1.36Å	1.42Å
N12	C6	sing	1.39Å	1.41Å
N12	H12	sing	0.97Å	1.02Å
C6	C1	doub	1.38Å	1.40Å	Aromatic
C6	C5	sing	1.39Å	1.44Å	Aromatic
C1	C2	sing	1.39Å	1.43Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
C2	C3	doub	1.38Å	1.41Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C3	F	sing	1.35Å	1.35Å
C3	C4	sing	1.40Å	1.46Å	Aromatic
C4	C5	doub	1.39Å	1.44Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	N22	H221	111.2°	106.7°
C21	N22	H222	112.4°	106.7°
N22	C21	C20	112.4°	109.5°
N22	C21	H211	111.1°	109.5°
N22	C21	H212	111.1°	109.5°
H221	N22	H222	111.1°	106.8°
C20	C21	H211	111.1°	109.5°
C20	C21	H212	111.2°	109.5°
C21	C20	N19	116.5°	109.5°
C21	C20	H201	109.7°	109.5°
C21	C20	H202	109.7°	109.5°
H211	C21	H212	99.2°	109.5°
N19	C20	H201	109.7°	109.4°
N19	C20	H202	109.7°	109.5°
C20	N19	C7	127.5°	120.0°
C20	N19	H19	105.9°	120.0°
H201	C20	H202	100.5°	109.4°
C7	N19	H19	105.9°	120.0°
N19	C7	C8	116.4°	120.5°
N19	C7	C4	125.5°	120.5°
C8	C7	C4	118.1°	119.0°
C7	C8	C9	125.6°	122.6°
C7	C8	H8	115.3°	118.7°
C7	C4	C3	129.2°	125.4°
C7	C4	C5	115.3°	117.5°
C9	C8	H8	119.1°	118.7°
C8	C9	C14	118.9°	120.2°
C8	C9	C10	113.6°	119.6°
C14	C9	C10	127.4°	120.2°
C9	C14	C15	128.1°	126.1°
C9	C14	N18	127.4°	126.1°
C9	C10	C11	132.8°	138.7°
C9	C10	C5	120.1°	116.9°
C15	C14	N18	104.5°	107.8°
C14	C15	C16	108.9°	107.3°
C14	C15	H15	126.3°	126.3°
C14	N18	C17	112.3°	108.6°
C14	N18	H18	122.9°	125.7°
C16	C15	H15	124.9°	126.4°
C15	C16	C17	106.9°	107.7°
C15	C16	H16	127.3°	126.1°
C17	C16	H16	125.8°	126.1°
C16	C17	N18	107.4°	108.6°
C16	C17	H17	126.2°	125.7°
N18	C17	H17	126.4°	125.7°
C17	N18	H18	124.8°	125.7°
C11	C10	C5	107.2°	104.4°
C10	C11	O13	128.9°	125.9°
C10	C11	N12	106.6°	108.2°
C10	C5	C6	108.2°	110.4°
C10	C5	C4	127.4°	124.4°
O13	C11	N12	124.5°	126.0°
C11	N12	C6	108.2°	110.3°
C11	N12	H12	126.2°	124.8°
C6	N12	H12	125.6°	124.9°
N12	C6	C1	131.7°	136.9°
N12	C6	C5	109.8°	106.8°
C1	C6	C5	118.4°	116.4°
C6	C1	C2	119.1°	120.0°
C6	C1	H1	119.1°	120.1°
C6	C5	C4	124.4°	125.2°
C2	C1	H1	121.8°	120.0°
C1	C2	C3	123.1°	123.0°
C1	C2	H2	119.2°	118.5°
C3	C2	H2	117.7°	118.5°
C2	C3	F	118.2°	120.7°
C2	C3	C4	119.3°	118.4°
F	C3	C4	122.5°	120.8°
C3	C4	C5	115.5°	117.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	N22	H221	H222	126.0°	113.8°
N22	C21	C20	H211	125.3°	120.0°
N22	C21	C20	H212	125.3°	120.0°
N22	C21	H211	H212	117.0°	120.0°
N22	C21	C20	N19	41.8°	180.0°
N22	C21	C20	H201	167.1°	60.0°
N22	C21	C20	H202	83.5°	59.9°
H221	N22	C21	C20	54.7°	180.0°
H221	N22	C21	H211	70.5°	60.0°
H221	N22	C21	H212	180.0°	60.0°
H222	N22	C21	C20	180.0°	66.2°
H222	N22	C21	H211	54.7°	53.9°
H222	N22	C21	H212	54.7°	173.8°
C20	C21	H211	H212	117.0°	120.0°
C21	C20	N19	H201	125.3°	120.0°
C21	C20	N19	H202	125.3°	120.1°
C21	C20	H201	H202	115.5°	120.0°
C21	C20	N19	C7	152.1°	179.9°
C21	C20	N19	H19	26.9°	0.0°
H211	C21	C20	N19	83.5°	60.0°
H211	C21	C20	H201	41.8°	180.0°
H211	C21	C20	H202	151.3°	60.1°
H212	C21	C20	N19	167.1°	60.0°
H212	C21	C20	H201	67.7°	60.0°
H212	C21	C20	H202	41.8°	180.0°
N19	C20	H201	H202	115.5°	120.0°
C20	N19	C7	H19	125.2°	179.9°
C20	N19	C7	C8	9.4°	0.1°
C20	N19	C7	C4	171.3°	179.7°
H201	C20	N19	C7	82.6°	60.0°
H201	C20	N19	H19	152.1°	120.0°
H202	C20	N19	C7	26.9°	60.0°
H202	C20	N19	H19	98.4°	120.1°
N19	C7	C8	C4	179.4°	179.7°
N19	C7	C8	C9	179.8°	180.0°
N19	C7	C8	H8	0.2°	0.1°
N19	C7	C4	C3	0.1°	0.5°
N19	C7	C4	C5	179.9°	179.8°
H19	N19	C7	C8	115.8°	180.0°
H19	N19	C7	C4	63.5°	0.4°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C14	179.4°	180.0°
C7	C8	C9	C10	0.1°	0.1°
C8	C7	C4	C3	179.3°	179.9°
C8	C7	C4	C5	0.6°	0.6°
C4	C7	C8	C9	0.4°	0.3°
C4	C7	C8	H8	179.6°	179.7°
C7	C4	C5	C10	0.3°	0.5°
C7	C4	C5	C6	179.9°	179.8°
C7	C4	C3	C2	179.7°	179.7°
C7	C4	C3	F	0.2°	0.5°
C7	C4	C3	C5	179.8°	179.3°
C8	C9	C14	C10	179.4°	179.9°
C8	C9	C14	C15	0.1°	140.3°
C8	C9	C14	N18	179.6°	40.0°
C8	C9	C10	C11	179.6°	180.0°
C8	C9	C10	C5	0.4°	0.2°
H8	C8	C9	C14	0.7°	0.0°
H8	C8	C9	C10	179.8°	179.9°
C9	C14	C15	N18	179.8°	179.7°
C9	C14	C15	C16	179.7°	179.9°
C9	C14	C15	H15	0.3°	0.2°
C9	C14	N18	C17	179.7°	180.0°
C9	C14	N18	H18	0.3°	0.0°
C14	C9	C10	C11	0.9°	0.1°
C14	C9	C10	C5	179.0°	179.9°
C10	C9	C14	C15	179.5°	39.6°
C10	C9	C14	N18	0.2°	140.1°
C9	C10	C11	C5	179.9°	179.9°
C9	C10	C11	O13	0.2°	0.1°
C9	C10	C11	N12	179.6°	179.8°
C9	C10	C5	C6	179.4°	179.9°
C9	C10	C5	C4	0.2°	0.1°
C14	C15	C16	H15	180.0°	179.7°
C14	C15	C16	C17	0.0°	0.3°
C14	C15	C16	H16	180.0°	179.9°
C15	C14	N18	C17	0.1°	0.2°
C15	C14	N18	H18	179.9°	179.8°
N18	C14	C15	C16	0.1°	0.3°
N18	C14	C15	H15	180.0°	179.9°
C14	N18	C17	C16	0.1°	0.0°
C14	N18	C17	H18	180.0°	180.0°
C14	N18	C17	H17	179.9°	180.0°
C15	C16	C17	H16	180.0°	179.8°
C15	C16	C17	N18	0.0°	0.2°
C15	C16	C17	H17	180.0°	179.8°
H15	C15	C16	C17	180.0°	179.9°
H15	C15	C16	H16	0.0°	0.2°
C16	C17	N18	H17	180.0°	180.0°
C16	C17	N18	H18	179.9°	180.0°
H16	C16	C17	N18	180.0°	180.0°
H16	C16	C17	H17	0.0°	0.0°
H17	C17	N18	H18	0.1°	0.1°
C10	C11	O13	N12	179.7°	179.9°
C10	C11	N12	C6	0.1°	0.1°
C10	C11	N12	H12	180.0°	179.9°
C11	C10	C5	C6	0.5°	0.0°
C11	C10	C5	C4	179.8°	179.8°
C5	C10	C11	O13	179.9°	180.0°
C5	C10	C11	N12	0.4°	0.0°
C10	C5	C6	N12	0.5°	0.0°
C10	C5	C6	C1	179.5°	179.9°
C10	C5	C6	C4	179.7°	179.8°
C10	C5	C4	C3	179.6°	179.8°
O13	C11	N12	C6	179.9°	180.0°
O13	C11	N12	H12	0.2°	0.2°
C11	N12	C6	H12	180.0°	179.9°
C11	N12	C6	C1	179.7°	179.9°
C11	N12	C6	C5	0.3°	0.1°
N12	C6	C1	C5	179.9°	179.8°
N12	C6	C1	C2	179.9°	179.9°
N12	C6	C1	H1	0.1°	0.1°
N12	C6	C5	C4	179.8°	179.7°
H12	N12	C6	C1	0.3°	0.2°
H12	N12	C6	C5	179.7°	179.9°
C6	C1	C2	H1	180.0°	179.9°
C6	C1	C2	C3	0.0°	0.0°
C6	C1	C2	H2	180.0°	179.9°
C1	C6	C5	C4	0.2°	0.1°
C5	C6	C1	C2	0.2°	0.1°
C5	C6	C1	H1	179.8°	180.0°
C6	C5	C4	C3	0.0°	0.4°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	F	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.2°
H1	C1	C2	C3	180.0°	180.0°
H1	C1	C2	H2	0.0°	0.0°
C2	C3	F	C4	179.9°	179.8°
C2	C3	C4	C5	0.1°	0.4°
H2	C2	C3	F	0.0°	0.0°
H2	C2	C3	C4	179.8°	179.8°
F	C3	C4	C5	180.0°	179.8°

Definition date:	2003-04-21
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1P2A