1BJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	sing	1.53Å	1.54Å
C14	C9	sing	1.53Å	1.54Å
N8	C9	sing	1.47Å	1.48Å
N8	C2	sing	1.38Å	1.40Å
C13	C12	sing	1.53Å	1.55Å
N1	C2	doub	1.32Å	1.33Å	Aromatic
N1	C4	sing	1.32Å	1.34Å	Aromatic
C9	C10	sing	1.53Å	1.54Å
C2	N3	sing	1.32Å	1.33Å	Aromatic
C12	O15	sing	1.43Å	1.43Å
C12	C11	sing	1.53Å	1.53Å
C4	C5	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.53Å	1.53Å
N3	C6	doub	1.33Å	1.34Å	Aromatic
C5	C6	sing	1.39Å	1.39Å	Aromatic
C6	N7	sing	1.39Å	1.39Å
N7	C19	sing	1.37Å	1.37Å	Aromatic
N7	N17	sing	1.40Å	1.40Å	Aromatic
C20	C19	doub	1.39Å	1.40Å	Aromatic
C20	C21	sing	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.41Å	1.41Å	Aromatic
C21	C22	doub	1.39Å	1.39Å	Aromatic
N17	C16	doub	1.30Å	1.30Å	Aromatic
C18	C16	sing	1.46Å	1.46Å	Aromatic
C18	C23	doub	1.40Å	1.40Å	Aromatic
C22	C23	sing	1.36Å	1.36Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N8	H3	sing	0.97Å	1.00Å
C9	H4	sing	1.09Å	1.10Å
C10	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.09Å	1.10Å
C11	H7	sing	1.09Å	1.10Å
C11	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.09Å	1.10Å
C13	H10	sing	1.09Å	1.10Å
C13	H11	sing	1.09Å	1.10Å
C14	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
O15	H14	sing	0.97Å	0.95Å
C16	H15	sing	1.08Å	1.08Å
C20	H16	sing	1.08Å	1.08Å
C21	H17	sing	1.08Å	1.08Å
C22	H18	sing	1.08Å	1.08Å
C23	H19	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	C9	109.1°	109.5°
C14	C13	C12	111.2°	109.5°
C14	C13	H10	109.0°	109.5°
C14	C13	H11	109.0°	109.5°
C13	C14	H12	109.6°	109.4°
C13	C14	H13	109.6°	109.5°
C14	C9	N8	111.7°	109.4°
C14	C9	C10	110.7°	109.4°
C14	C9	H4	107.8°	109.5°
C9	C14	H12	109.6°	109.5°
C9	C14	H13	109.6°	109.5°
C9	N8	C2	119.9°	120.0°
N8	C9	C10	110.1°	109.5°
C9	N8	H3	106.8°	120.0°
N8	C9	H4	108.6°	109.5°
N8	C2	N1	119.5°	119.2°
N8	C2	N3	120.8°	119.2°
C2	N8	H3	106.8°	120.0°
C13	C12	O15	108.9°	109.5°
C13	C12	C11	112.0°	109.5°
C13	C12	H9	108.9°	109.5°
C12	C13	H10	109.0°	109.5°
C12	C13	H11	109.0°	109.4°
C2	N1	C4	120.9°	120.9°
N1	C2	N3	119.7°	121.7°
N1	C4	C5	121.0°	119.2°
N1	C4	H1	119.5°	120.4°
C9	C10	C11	112.1°	109.5°
C10	C9	H4	107.8°	109.5°
C9	C10	H5	108.8°	109.5°
C9	C10	H6	108.8°	109.4°
C2	N3	C6	121.8°	120.6°
O15	C12	C11	107.6°	109.5°
O15	C12	H9	110.5°	109.4°
C12	O15	H14	109.5°	114.0°
C12	C11	C10	110.3°	109.4°
C12	C11	H7	109.3°	109.5°
C12	C11	H8	109.2°	109.4°
C11	C12	H9	109.0°	109.4°
C4	C5	C6	117.0°	118.5°
C5	C4	H1	119.5°	120.4°
C4	C5	H2	121.5°	120.7°
C11	C10	H5	108.8°	109.5°
C11	C10	H6	108.8°	109.4°
C10	C11	H7	109.2°	109.5°
C10	C11	H8	109.3°	109.5°
N3	C6	C5	119.6°	119.0°
N3	C6	N7	121.3°	120.5°
C5	C6	N7	119.1°	120.5°
C6	C5	H2	121.5°	120.7°
C6	N7	C19	126.9°	125.5°
C6	N7	N17	123.6°	125.5°
C19	N7	N17	109.4°	109.0°
N7	C19	C20	134.2°	133.8°
N7	C19	C18	106.2°	106.7°
N7	N17	C16	109.9°	110.1°
C19	C20	C21	119.2°	119.7°
C20	C19	C18	119.6°	119.5°
C19	C20	H16	120.4°	120.1°
C20	C21	C22	120.9°	120.6°
C21	C20	H16	120.4°	120.2°
C20	C21	H17	119.5°	119.7°
C19	C18	C16	106.6°	106.3°
C19	C18	C23	120.2°	119.8°
C21	C22	C23	121.0°	120.7°
C22	C21	H17	119.5°	119.7°
C21	C22	H18	119.5°	119.6°
N17	C16	C18	107.8°	107.9°
N17	C16	H15	126.1°	126.1°
C16	C18	C23	133.1°	133.9°
C18	C16	H15	126.1°	126.1°
C18	C23	C22	119.0°	119.8°
C18	C23	H19	120.5°	120.1°
C23	C22	H18	119.5°	119.7°
C22	C23	H19	120.5°	120.1°
H5	C10	H6	109.5°	109.5°
H7	C11	H8	109.5°	109.5°
H10	C13	H11	109.5°	109.5°
H12	C14	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	C9	H12	119.9°	120.0°
C13	C14	C9	H13	119.9°	120.0°
C13	C14	C9	N8	178.6°	180.0°
C14	C13	C12	H10	120.2°	120.0°
C14	C13	C12	H11	120.2°	120.0°
C13	C14	C9	C10	58.3°	60.0°
C14	C13	C12	O15	174.9°	180.0°
C14	C13	C12	C11	56.1°	60.0°
C13	C14	C9	H4	59.4°	60.0°
C14	C13	C12	H9	64.6°	60.0°
C14	C13	H10	H11	119.2°	120.0°
C13	C14	H12	H13	120.2°	120.0°
C14	C9	N8	C10	123.5°	119.9°
C14	C9	N8	H4	118.7°	120.0°
C14	C9	N8	C2	160.2°	85.1°
C9	C14	C13	C12	57.6°	60.0°
C14	C9	C10	H4	117.7°	120.0°
C14	C9	C10	C11	57.8°	60.1°
C14	C9	N8	H3	78.3°	95.0°
C14	C9	C10	H5	62.6°	60.0°
C14	C9	C10	H6	178.2°	180.0°
C9	C14	C13	H10	62.7°	180.0°
C9	C14	C13	H11	177.8°	59.9°
C9	C14	H12	H13	120.2°	120.0°
C9	N8	C2	H3	121.5°	179.9°
C9	N8	C2	N1	162.3°	0.1°
N8	C9	C10	H4	118.3°	120.1°
C9	N8	C2	N3	16.6°	179.9°
N8	C9	C10	C11	178.2°	180.0°
N8	C9	C10	H5	61.3°	59.9°
N8	C9	C10	H6	57.8°	60.1°
N8	C9	C14	H12	61.5°	60.0°
N8	C9	C14	H13	58.6°	60.0°
N8	C2	N1	N3	178.9°	180.0°
N8	C2	N1	C4	179.5°	180.0°
C2	N8	C9	C10	76.3°	155.0°
N8	C2	N3	C6	179.5°	179.9°
C2	N8	C9	H4	41.5°	34.9°
C13	C12	O15	C11	121.6°	120.0°
C13	C12	O15	H9	119.5°	120.0°
C13	C12	C11	H9	120.6°	120.0°
C13	C12	C11	C10	53.3°	60.0°
C13	C12	C11	H7	66.9°	180.0°
C13	C12	C11	H8	173.4°	60.0°
C12	C13	H10	H11	119.2°	120.0°
C12	C13	C14	H12	62.4°	180.0°
C12	C13	C14	H13	177.5°	60.1°
C13	C12	O15	H14	180.0°	60.0°
C2	N1	C4	C5	0.3°	0.1°
N1	C2	N3	C6	1.6°	0.1°
C2	N1	C4	H1	179.7°	180.0°
N1	C2	N8	H3	40.9°	180.0°
C4	N1	C2	N3	0.6°	0.1°
N1	C4	C5	H1	180.0°	179.9°
N1	C4	C5	C6	0.9°	0.1°
N1	C4	C5	H2	179.1°	180.0°
C9	C10	C11	C12	54.3°	60.0°
C9	C10	C11	H5	120.4°	120.1°
C9	C10	C11	H6	120.4°	120.0°
C10	C9	N8	H3	45.1°	24.9°
C9	C10	H5	H6	118.8°	120.0°
C9	C10	C11	H7	65.8°	180.0°
C9	C10	C11	H8	174.5°	59.9°
C10	C9	C14	H12	61.6°	180.0°
C10	C9	C14	H13	178.3°	60.0°
C2	N3	C6	C5	2.2°	0.1°
C2	N3	C6	N7	179.4°	180.0°
N3	C2	N8	H3	138.0°	0.0°
O15	C12	C11	H9	119.8°	119.9°
O15	C12	C11	C10	172.9°	180.0°
O15	C12	C11	H7	52.8°	60.0°
O15	C12	C11	H8	67.0°	60.1°
O15	C12	C13	H10	54.7°	60.0°
O15	C12	C13	H11	64.9°	60.0°
C12	C11	C10	H7	120.1°	120.0°
C12	C11	C10	H8	120.1°	119.9°
C12	C11	C10	H5	66.1°	60.1°
C12	C11	C10	H6	174.7°	180.0°
C12	C11	H7	H8	119.6°	120.0°
C11	C12	C13	H10	64.2°	180.0°
C11	C12	C13	H11	176.3°	60.0°
C11	C12	O15	H14	58.4°	180.0°
C4	C5	C6	N3	1.8°	0.1°
C4	C5	C6	H2	180.0°	179.9°
C4	C5	C6	N7	179.0°	180.0°
C11	C10	C9	H4	59.9°	59.9°
C11	C10	H5	H6	118.8°	119.9°
C10	C11	H7	H8	119.6°	120.1°
C10	C11	C12	H9	67.3°	60.0°
N3	C6	C5	N7	177.2°	179.9°
N3	C6	N7	C19	3.8°	24.9°
N3	C6	N7	N17	173.3°	155.3°
N3	C6	C5	H2	178.1°	180.0°
C5	C6	N7	C19	179.1°	154.9°
C5	C6	N7	N17	3.9°	24.8°
C6	C5	C4	H1	179.1°	180.0°
C6	N7	C19	N17	177.4°	179.8°
C6	N7	C19	C20	2.7°	0.0°
C6	N7	C19	C18	178.0°	180.0°
C6	N7	N17	C16	178.4°	180.0°
N7	C6	C5	H2	0.9°	0.2°
N7	C19	C20	C18	179.2°	179.9°
N7	C19	C20	C21	179.6°	180.0°
C19	N7	N17	C16	0.9°	0.2°
N7	C19	C18	C16	0.2°	0.2°
N7	C19	C18	C23	179.5°	180.0°
N7	C19	C20	H16	0.4°	0.0°
N17	N7	C19	C20	179.9°	179.8°
N17	N7	C19	C18	0.6°	0.2°
N7	N17	C16	C18	0.8°	0.0°
N7	N17	C16	H15	179.3°	179.9°
C19	C20	C21	H16	180.0°	180.0°
C19	C20	C21	C22	0.5°	0.0°
C20	C19	C18	C16	179.6°	179.8°
C20	C19	C18	C23	0.1°	0.1°
C19	C20	C21	H17	179.5°	180.0°
C21	C20	C19	C18	0.4°	0.0°
C20	C21	C22	H17	180.0°	180.0°
C20	C21	C22	C23	0.2°	0.0°
C20	C21	C22	H18	179.8°	180.0°
C19	C18	C16	N17	0.4°	0.1°
C19	C18	C16	C23	179.7°	179.7°
C19	C18	C23	C22	0.2°	0.1°
C19	C18	C16	H15	179.7°	179.9°
C18	C19	C20	H16	179.6°	180.0°
C19	C18	C23	H19	179.8°	179.7°
C21	C22	C23	C18	0.1°	0.1°
C21	C22	C23	H18	180.0°	179.9°
C22	C21	C20	H16	179.5°	180.0°
C21	C22	C23	H19	179.9°	179.8°
N17	C16	C18	H15	180.0°	180.0°
N17	C16	C18	C23	180.0°	179.8°
C16	C18	C23	C22	179.8°	179.8°
C16	C18	C23	H19	0.2°	0.1°
C18	C23	C22	H19	180.0°	179.8°
C23	C18	C16	H15	0.0°	0.2°
C18	C23	C22	H18	179.8°	180.0°
C23	C22	C21	H17	179.8°	180.0°
H1	C4	C5	H2	0.9°	0.1°
H3	N8	C9	H4	163.0°	145.0°
H4	C9	C10	H5	179.7°	NaN°
H4	C9	C10	H6	60.5°	60.0°
H4	C9	C14	H12	179.3°	60.0°
H4	C9	C14	H13	60.6°	180.0°
H5	C10	C11	H7	173.8°	59.9°
H5	C10	C11	H8	54.1°	180.0°
H6	C10	C11	H7	54.6°	60.0°
H6	C10	C11	H8	65.1°	60.0°
H7	C11	C12	H9	172.6°	60.0°
H8	C11	C12	H9	52.9°	NaN°
H9	C12	C13	H10	175.2°	60.0°
H9	C12	C13	H11	55.6°	180.0°
H9	C12	O15	H14	60.5°	60.0°
H10	C13	C14	H12	177.4°	60.0°
H10	C13	C14	H13	57.2°	59.9°
H11	C13	C14	H12	57.9°	60.1°
H11	C13	C14	H13	62.3°	180.0°
H16	C20	C21	H17	0.5°	0.0°
H17	C21	C22	H18	0.2°	0.0°
H18	C22	C23	H19	0.2°	0.2°

Release date:	2013-10-30
Definition date:	2012-11-26
Last modified:	2013-10-25
Release status:	REL
Processing site:	RCSB
Derived from:	4HYS