JA2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C2	sing	1.38Å	1.35Å	Aromatic
N1	C8	sing	1.36Å	1.37Å	Aromatic
C2	C3	doub	1.40Å	1.44Å	Aromatic
C2	C7	sing	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.40Å	1.42Å	Aromatic
C3	N9	sing	1.36Å	1.38Å	Aromatic
C4	C5	doub	1.37Å	1.41Å	Aromatic
C5	C6	sing	1.39Å	1.42Å	Aromatic
C6	C7	doub	1.38Å	1.41Å	Aromatic
C8	N9	doub	1.30Å	1.37Å	Aromatic
C8	C10	sing	1.51Å	1.51Å
C10	C11	sing	1.53Å	1.55Å
C11	C12	sing	1.53Å	1.53Å
C12	C13	sing	1.53Å	1.55Å
C13	C14	sing	1.53Å	1.53Å
C14	N15	sing	1.47Å	1.43Å
N1	HN1	sing	0.97Å	1.00Å
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
C10	H10	sing	1.09Å	1.10Å
C10	H10A	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H13A	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
N15	HN15	sing	1.01Å	1.00Å
N15	HN1A	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	N1	C8	108.6°	107.3°
N1	C2	C3	107.1°	106.0°
N1	C2	C7	131.8°	134.1°
C2	N1	HN1	125.7°	126.3°
N1	C8	N9	109.8°	110.1°
N1	C8	C10	123.8°	124.9°
C8	N1	HN1	125.7°	126.4°
C3	C2	C7	121.1°	119.9°
C2	C3	C4	119.7°	119.4°
C2	C3	N9	107.4°	106.9°
C2	C7	C6	118.5°	119.6°
C2	C7	H7	120.8°	120.2°
C4	C3	N9	132.9°	133.6°
C3	C4	C5	118.8°	119.9°
C3	C4	H4	120.6°	120.0°
C3	N9	C8	107.0°	109.6°
C4	C5	C6	120.8°	120.7°
C5	C4	H4	120.6°	120.1°
C4	C5	H5	119.6°	119.6°
C5	C6	C7	121.0°	120.5°
C6	C5	H5	119.6°	119.7°
C5	C6	H6	119.5°	119.8°
C7	C6	H6	119.5°	119.7°
C6	C7	H7	120.8°	120.2°
N9	C8	C10	126.2°	124.9°
C8	C10	C11	101.7°	109.5°
C8	C10	H10	111.4°	109.4°
C8	C10	H10A	111.4°	109.5°
C10	C11	C12	117.3°	109.5°
C11	C10	H10	111.4°	109.5°
C11	C10	H10A	111.4°	109.5°
C10	C11	H11	107.5°	109.5°
C10	C11	H11A	107.5°	109.5°
C11	C12	C13	113.1°	109.5°
C12	C11	H11	107.4°	109.4°
C12	C11	H11A	107.5°	109.5°
C11	C12	H12	108.6°	109.5°
C11	C12	H12A	108.6°	109.5°
C12	C13	C14	110.5°	109.5°
C13	C12	H12	108.6°	109.4°
C13	C12	H12A	108.6°	109.5°
C12	C13	H13	109.2°	109.4°
C12	C13	H13A	109.2°	109.5°
C13	C14	N15	108.0°	109.5°
C14	C13	H13	109.2°	109.5°
C14	C13	H13A	109.2°	109.5°
C13	C14	H14	109.8°	109.4°
C13	C14	H14A	109.8°	109.5°
N15	C14	H14	109.8°	109.5°
N15	C14	H14A	109.8°	109.5°
C14	N15	HN15	109.5°	111.0°
C14	N15	HN1A	109.4°	111.0°
H10	C10	H10A	109.5°	109.5°
H11	C11	H11A	109.5°	109.5°
H12	C12	H12A	109.4°	109.5°
H13	C13	H13A	109.5°	109.5°
H14	C14	H14A	109.4°	109.5°
HN15	N15	HN1A	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	N1	C8	HN1	180.0°	179.8°
N1	C2	C3	C7	179.4°	180.0°
N1	C2	C3	C4	178.8°	180.0°
N1	C2	C3	N9	0.2°	0.0°
N1	C2	C7	C6	179.7°	180.0°
C2	N1	C8	N9	2.3°	0.0°
C2	N1	C8	C10	177.3°	180.0°
N1	C2	C7	H7	0.3°	0.0°
C8	N1	C2	C3	1.5°	0.0°
C8	N1	C2	C7	177.8°	180.0°
N1	C8	N9	C3	2.1°	0.0°
N1	C8	N9	C10	174.8°	180.0°
N1	C8	C10	C11	89.3°	125.0°
N1	C8	C10	H10	152.1°	115.0°
N1	C8	C10	H10A	29.5°	5.0°
C2	C3	C4	N9	178.7°	180.0°
C2	C3	C4	C5	1.0°	0.1°
C3	C2	C7	C6	0.5°	0.1°
C2	C3	N9	C8	1.1°	0.0°
C3	C2	N1	HN1	178.5°	179.7°
C2	C3	C4	H4	179.0°	180.0°
C3	C2	C7	H7	179.5°	180.0°
C7	C2	C3	C4	1.9°	0.0°
C7	C2	C3	N9	179.1°	180.0°
C2	C7	C6	C5	1.6°	0.1°
C2	C7	C6	H7	180.0°	179.9°
C7	C2	N1	HN1	2.2°	0.2°
C2	C7	C6	H6	178.4°	180.0°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	1.1°	0.1°
C4	C3	N9	C8	179.9°	180.0°
C3	C4	C5	H5	178.9°	180.0°
N9	C3	C4	C5	179.7°	179.9°
C3	N9	C8	C10	176.9°	180.0°
N9	C3	C4	H4	0.3°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	2.5°	0.0°
C4	C5	C6	H6	177.5°	179.9°
C5	C6	C7	H6	180.0°	179.9°
C6	C5	C4	H4	178.9°	180.0°
C5	C6	C7	H7	178.4°	180.0°
C7	C6	C5	H5	177.5°	179.9°
N9	C8	C10	C11	84.9°	55.0°
N9	C8	N1	HN1	177.7°	179.8°
N9	C8	C10	H10	33.8°	65.0°
N9	C8	C10	H10A	156.4°	175.0°
C8	C10	C11	H10	118.7°	120.0°
C8	C10	C11	H10A	118.7°	120.0°
C8	C10	C11	C12	173.5°	180.0°
C10	C8	N1	HN1	2.7°	0.2°
C8	C10	H10	H10A	123.7°	120.0°
C8	C10	C11	H11	65.4°	60.0°
C8	C10	C11	H11A	52.4°	60.0°
C10	C11	C12	H11	121.1°	120.0°
C10	C11	C12	H11A	121.1°	120.0°
C10	C11	C12	C13	172.2°	180.0°
C11	C10	H10	H10A	123.6°	120.0°
C10	C11	H11	H11A	116.4°	120.0°
C10	C11	C12	H12	67.3°	60.0°
C10	C11	C12	H12A	51.6°	60.0°
C11	C12	C13	H12	120.5°	120.0°
C11	C12	C13	H12A	120.6°	120.0°
C11	C12	C13	C14	177.1°	180.0°
C12	C11	C10	H10	54.8°	60.0°
C12	C11	C10	H10A	67.8°	60.0°
C12	C11	H11	H11A	116.4°	120.0°
C11	C12	H12	H12A	118.4°	120.0°
C11	C12	C13	H13	62.8°	60.0°
C11	C12	C13	H13A	57.0°	60.0°
C12	C13	C14	H13	120.1°	120.0°
C12	C13	C14	H13A	120.1°	120.0°
C12	C13	C14	N15	173.1°	180.0°
C13	C12	C11	H11	51.0°	60.0°
C13	C12	C11	H11A	66.7°	60.0°
C13	C12	H12	H12A	118.4°	120.0°
C12	C13	H13	H13A	119.5°	120.0°
C12	C13	C14	H14	53.3°	60.0°
C12	C13	C14	H14A	67.1°	60.0°
C13	C14	N15	H14	119.8°	120.0°
C13	C14	N15	H14A	119.8°	120.0°
C14	C13	C12	H12	56.6°	60.0°
C14	C13	C12	H12A	62.3°	60.0°
C14	C13	H13	H13A	119.5°	120.0°
C13	C14	H14	H14A	120.6°	120.0°
C13	C14	N15	HN15	180.0°	180.0°
C13	C14	N15	HN1A	60.0°	56.0°
N15	C14	C13	H13	66.8°	60.0°
N15	C14	C13	H13A	53.0°	60.0°
N15	C14	H14	H14A	120.7°	120.0°
C14	N15	HN15	HN1A	120.0°	124.0°
H4	C4	C5	H5	1.1°	0.0°
H5	C5	C6	H6	2.5°	0.0°
H6	C6	C7	H7	1.7°	0.1°
H10	C10	C11	H11	175.9°	180.0°
H10	C10	C11	H11A	66.3°	60.0°
H10A	C10	C11	H11	53.3°	60.0°
H10A	C10	C11	H11A	171.1°	180.0°
H11	C11	C12	H12	171.6°	180.0°
H11	C11	C12	H12A	69.5°	60.0°
H11A	C11	C12	H12	53.8°	60.0°
H11A	C11	C12	H12A	172.7°	180.0°
H12	C12	C13	H13	176.7°	180.0°
H12	C12	C13	H13A	63.5°	60.0°
H12A	C12	C13	H13	57.8°	60.0°
H12A	C12	C13	H13A	177.6°	180.0°
H13	C13	C14	H14	173.4°	180.0°
H13	C13	C14	H14A	53.0°	60.0°
H13A	C13	C14	H14	66.8°	60.0°
H13A	C13	C14	H14A	172.8°	NaN°
H14	C14	N15	HN15	60.2°	60.0°
H14	C14	N15	HN1A	179.8°	176.0°
H14A	C14	N15	HN15	60.2°	60.0°
H14A	C14	N15	HN1A	59.8°	64.0°

Release date:	2014-10-08
Definition date:	2014-04-02
Last modified:	2014-10-03
Release status:	REL
Processing site:	EBI
Derived from:	4CWA