1JR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C8	C4	doub	1.38Å	1.38Å	Aromatic
C8	N17	sing	1.32Å	1.35Å	Aromatic
C4	C7	sing	1.39Å	1.39Å	Aromatic
N17	C9	doub	1.32Å	1.35Å	Aromatic
C7	C11	doub	1.39Å	1.40Å	Aromatic
C9	C11	sing	1.38Å	1.40Å	Aromatic
C11	C16	sing	1.51Å	1.50Å
N20	C16	sing	1.47Å	1.48Å
N20	C15	sing	1.34Å	1.40Å
C16	C12	sing	1.51Å	1.49Å
C15	O21	doub	1.22Å	1.22Å
C15	C14	sing	1.47Å	1.42Å
C3	C6	doub	1.38Å	1.40Å	Aromatic
C3	C1	sing	1.38Å	1.40Å	Aromatic
C6	C10	sing	1.39Å	1.40Å	Aromatic
C12	C14	sing	1.41Å	1.37Å	Aromatic
C12	C13	doub	1.36Å	1.41Å	Aromatic
C14	N19	doub	1.32Å	1.34Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C10	C13	sing	1.48Å	1.46Å
C10	C5	doub	1.40Å	1.40Å	Aromatic
C13	N18	sing	1.37Å	1.36Å	Aromatic
N19	N18	sing	1.29Å	1.35Å	Aromatic
C2	C5	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.09Å	1.10Å
N18	H11	sing	0.97Å	1.00Å
N20	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C4	C8	N17	123.7°	120.8°
C8	C4	C7	118.4°	119.2°
C8	C4	H4	120.8°	120.4°
C4	C8	H8	118.1°	119.6°
C8	N17	C9	116.5°	121.7°
N17	C8	H8	118.2°	119.6°
C4	C7	C11	120.0°	118.4°
C7	C4	H4	120.8°	120.4°
C4	C7	H7	120.0°	120.8°
N17	C9	C11	124.8°	120.8°
N17	C9	H9	117.6°	119.6°
C7	C11	C9	116.6°	119.2°
C7	C11	C16	120.4°	120.4°
C11	C7	H7	120.0°	120.8°
C9	C11	C16	123.0°	120.4°
C11	C9	H9	117.6°	119.6°
C11	C16	N20	112.3°	109.8°
C11	C16	C12	112.5°	110.1°
C11	C16	H10	110.5°	110.1°
C16	N20	C15	114.2°	109.0°
N20	C16	C12	99.5°	106.3°
N20	C16	H10	110.8°	110.4°
C16	N20	H12	122.9°	125.5°
N20	C15	O21	127.7°	124.7°
N20	C15	C14	102.9°	110.5°
C15	N20	H12	122.9°	125.5°
C16	C12	C14	109.4°	106.3°
C16	C12	C13	145.5°	147.7°
C12	C16	H10	110.7°	110.1°
O21	C15	C14	129.3°	124.8°
C15	C14	C12	112.8°	107.9°
C15	C14	N19	139.1°	145.2°
C6	C3	C1	120.4°	120.1°
C3	C6	C10	120.2°	119.9°
C6	C3	H3	119.8°	120.0°
C3	C6	H6	119.9°	120.0°
C3	C1	C2	119.8°	120.2°
C3	C1	H1	120.1°	119.9°
C1	C3	H3	119.8°	119.9°
C6	C10	C13	121.1°	120.2°
C6	C10	C5	118.9°	119.7°
C10	C6	H6	119.9°	120.0°
C14	C12	C13	105.1°	106.0°
C12	C14	N19	108.2°	106.9°
C12	C13	C10	130.5°	126.7°
C12	C13	N18	109.8°	106.6°
C14	N19	N18	111.4°	110.5°
C1	C2	C5	119.8°	120.2°
C2	C1	H1	120.1°	119.9°
C1	C2	H2	120.1°	119.9°
C13	C10	C5	120.1°	120.1°
C10	C13	N18	119.7°	126.7°
C10	C5	C2	120.9°	119.9°
C10	C5	H5	119.5°	120.1°
C13	N18	N19	105.6°	109.9°
C13	N18	H11	127.2°	125.0°
N19	N18	H11	127.2°	125.1°
C5	C2	H2	120.1°	119.9°
C2	C5	H5	119.6°	120.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C4	C8	N17	H8	180.0°	180.0°
C8	C4	C7	H4	180.0°	179.8°
C4	C8	N17	C9	0.2°	0.5°
C8	C4	C7	C11	0.6°	0.3°
C8	C4	C7	H7	179.4°	179.8°
N17	C8	C4	C7	0.0°	0.0°
C8	N17	C9	C11	1.1°	0.7°
N17	C8	C4	H4	180.0°	179.8°
C8	N17	C9	H9	178.9°	179.8°
C4	C7	C11	H7	180.0°	179.9°
C4	C7	C11	C9	1.4°	0.0°
C4	C7	C11	C16	179.1°	180.0°
C7	C4	C8	H8	180.0°	180.0°
N17	C9	C11	C7	1.7°	0.4°
N17	C9	C11	H9	180.0°	179.5°
N17	C9	C11	C16	179.4°	179.5°
C9	N17	C8	H8	179.8°	179.5°
C7	C11	C9	C16	177.7°	180.0°
C7	C11	C16	N20	134.1°	143.3°
C7	C11	C16	C12	114.6°	100.0°
C11	C7	C4	H4	179.4°	180.0°
C7	C11	C9	H9	178.3°	180.0°
C7	C11	C16	H10	9.8°	21.5°
C9	C11	C16	N20	43.5°	36.7°
C9	C11	C16	C12	67.8°	80.0°
C9	C11	C7	H7	178.7°	180.0°
C9	C11	C16	H10	167.8°	158.5°
C11	C16	N20	C12	119.2°	119.0°
C11	C16	N20	H10	124.2°	121.5°
C11	C16	N20	C15	130.2°	119.4°
C11	C16	C12	H10	124.2°	121.5°
C11	C16	C12	C14	125.9°	119.2°
C11	C16	C12	C13	55.9°	61.2°
C16	C11	C7	H7	0.9°	0.0°
C16	C11	C9	H9	0.7°	0.0°
C11	C16	N20	H12	49.8°	60.9°
C16	N20	C15	H12	180.0°	179.7°
N20	C16	C12	H10	116.7°	119.6°
C16	N20	C15	O21	170.9°	179.8°
C16	N20	C15	C14	10.6°	0.2°
N20	C16	C12	C14	6.9°	0.3°
N20	C16	C12	C13	175.0°	179.9°
C15	N20	C16	C12	11.0°	0.3°
N20	C15	O21	C14	178.0°	180.0°
N20	C15	C14	C12	5.6°	0.0°
N20	C15	C14	N19	173.8°	180.0°
C15	N20	C16	H10	105.6°	119.1°
C16	C12	C14	C15	1.1°	0.2°
C16	C12	C14	C13	178.9°	179.8°
C16	C12	C14	N19	179.3°	179.8°
C16	C12	C13	C10	1.4°	0.5°
C16	C12	C13	N18	178.4°	179.6°
C12	C16	N20	H12	169.0°	179.9°
O21	C15	C14	C12	176.0°	180.0°
O21	C15	C14	N19	4.6°	0.0°
O21	C15	N20	H12	9.1°	0.1°
C15	C14	C12	N19	179.6°	180.0°
C15	C14	C12	C13	180.0°	180.0°
C15	C14	N19	N18	179.9°	180.0°
C14	C15	N20	H12	169.4°	180.0°
C6	C3	C1	H3	180.0°	179.9°
C3	C6	C10	H6	180.0°	179.4°
C6	C3	C1	C2	0.1°	0.1°
C3	C6	C10	C13	180.0°	180.0°
C3	C6	C10	C5	0.6°	0.9°
C6	C3	C1	H1	180.0°	179.7°
C1	C3	C6	C10	0.5°	0.7°
C3	C1	C2	H1	180.0°	179.7°
C3	C1	C2	C5	0.2°	0.3°
C3	C1	C2	H2	179.8°	179.7°
C1	C3	C6	H6	179.5°	180.0°
C6	C10	C13	C12	12.2°	135.0°
C6	C10	C13	C5	179.4°	179.1°
C6	C10	C13	N18	167.5°	44.9°
C6	C10	C5	C2	0.3°	0.6°
C10	C6	C3	H3	179.5°	179.4°
C6	C10	C5	H5	179.7°	179.4°
C14	C12	C13	C10	179.6°	180.0°
C14	C12	C13	N18	0.2°	0.0°
C12	C14	N19	N18	0.5°	0.0°
C14	C12	C16	H10	109.8°	119.3°
C13	C12	C14	N19	0.4°	0.0°
C12	C13	C10	N18	179.8°	179.9°
C12	C13	C10	C5	168.4°	45.9°
C12	C13	N18	N19	0.1°	0.0°
C13	C12	C16	H10	68.4°	60.3°
C12	C13	N18	H11	179.9°	179.9°
C14	N19	N18	C13	0.3°	0.0°
C14	N19	N18	H11	179.6°	180.0°
C1	C2	C5	C10	0.1°	0.0°
C1	C2	C5	H2	180.0°	180.0°
C2	C1	C3	H3	180.0°	180.0°
C1	C2	C5	H5	179.9°	179.9°
C10	C13	N18	N19	179.9°	179.9°
C13	C10	C5	C2	179.7°	179.7°
C13	C10	C5	H5	0.3°	0.3°
C13	C10	C6	H6	0.0°	0.6°
C10	C13	N18	H11	0.1°	0.0°
C5	C10	C13	N18	11.8°	134.2°
C10	C5	C2	H5	180.0°	180.0°
C10	C5	C2	H2	179.9°	180.0°
C5	C10	C6	H6	179.4°	179.7°
C13	N18	N19	H11	180.0°	179.9°
C5	C2	C1	H1	179.8°	180.0°
H1	C1	C2	H2	0.3°	0.0°
H1	C1	C3	H3	0.0°	0.3°
H2	C2	C5	H5	0.1°	0.0°
H3	C3	C6	H6	0.5°	0.0°
H4	C4	C7	H7	0.5°	0.0°
H4	C4	C8	H8	0.1°	0.2°
H10	C16	N20	H12	74.4°	60.7°

Release date:	2013-07-10
Definition date:	2013-02-19
Last modified:	2013-07-05
Release status:	REL
Processing site:	RCSB
Derived from:	4J93