I18

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C21	C2	sing	1.51Å	1.50Å
C2	N1	sing	1.36Å	1.39Å
C2	N3	doub	1.28Å	1.29Å
N1	C5	sing	1.47Å	1.46Å
C56	C55	doub	1.38Å	1.39Å	Aromatic
C56	C51	sing	1.38Å	1.40Å	Aromatic
N3	C4	sing	1.47Å	1.47Å
C55	C54	sing	1.38Å	1.40Å	Aromatic
C5	C51	sing	1.51Å	1.52Å
C5	C4	sing	1.54Å	1.56Å
C51	C52	doub	1.38Å	1.39Å	Aromatic
C54	CL5	sing	1.74Å	1.75Å
C54	C53	doub	1.38Å	1.39Å	Aromatic
C46	C45	doub	1.38Å	1.39Å	Aromatic
C46	C41	sing	1.38Å	1.40Å	Aromatic
C4	C41	sing	1.51Å	1.53Å
C45	C44	sing	1.38Å	1.40Å	Aromatic
C52	C53	sing	1.38Å	1.38Å	Aromatic
C41	C42	doub	1.38Å	1.40Å	Aromatic
C44	CL4	sing	1.74Å	1.75Å
C44	C43	doub	1.38Å	1.40Å	Aromatic
C42	C43	sing	1.38Å	1.39Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.09Å	1.10Å
C4	H3	sing	1.09Å	1.10Å
C21	H4	sing	1.09Å	1.10Å
C21	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C56	H7	sing	1.08Å	1.08Å
C55	H8	sing	1.08Å	1.08Å
C53	H9	sing	1.08Å	1.08Å
C52	H10	sing	1.08Å	1.08Å
C42	H11	sing	1.08Å	1.08Å
C43	H12	sing	1.08Å	1.08Å
C45	H13	sing	1.08Å	1.08Å
C46	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C21	C2	N1	119.5°	122.7°
C21	C2	N3	125.8°	122.7°
C2	C21	H4	109.5°	109.5°
C2	C21	H5	109.5°	109.5°
C2	C21	H6	109.5°	109.5°
N1	C2	N3	114.7°	114.6°
C2	N1	C5	107.8°	108.3°
C2	N1	H1	126.1°	125.8°
C2	N3	C4	109.7°	110.2°
N1	C5	C51	114.4°	110.7°
N1	C5	C4	103.3°	103.1°
C5	N1	H1	126.1°	125.9°
N1	C5	H2	108.3°	110.7°
C55	C56	C51	120.1°	120.0°
C56	C55	C54	119.2°	120.0°
C55	C56	H7	120.0°	120.0°
C56	C55	H8	120.4°	120.0°
C56	C51	C5	121.7°	120.0°
C56	C51	C52	119.9°	120.1°
C51	C56	H7	120.0°	120.0°
N3	C4	C5	103.7°	103.8°
N3	C4	C41	110.9°	110.6°
N3	C4	H3	109.9°	110.6°
C55	C54	CL5	120.1°	120.0°
C55	C54	C53	120.8°	119.9°
C54	C55	H8	120.4°	120.0°
C51	C5	C4	115.8°	110.7°
C5	C51	C52	118.4°	120.0°
C51	C5	H2	107.6°	110.6°
C5	C4	C41	114.4°	110.6°
C4	C5	H2	107.1°	110.9°
C5	C4	H3	108.6°	110.5°
C51	C52	C53	120.4°	120.0°
C51	C52	H10	119.8°	120.1°
CL5	C54	C53	119.1°	120.0°
C54	C53	C52	119.6°	120.0°
C54	C53	H9	120.2°	120.0°
C45	C46	C41	120.6°	120.0°
C46	C45	C44	119.5°	120.0°
C46	C45	H13	120.2°	120.0°
C45	C46	H14	119.7°	120.0°
C46	C41	C4	119.8°	120.0°
C46	C41	C42	119.4°	120.0°
C41	C46	H14	119.7°	120.0°
C4	C41	C42	120.8°	120.0°
C41	C4	H3	109.1°	110.5°
C45	C44	CL4	119.4°	120.0°
C45	C44	C43	120.7°	120.0°
C44	C45	H13	120.2°	120.0°
C52	C53	H9	120.2°	120.0°
C53	C52	H10	119.8°	120.0°
C41	C42	C43	120.2°	120.0°
C41	C42	H11	119.9°	120.0°
CL4	C44	C43	119.9°	120.1°
C44	C43	C42	119.5°	120.0°
C44	C43	H12	120.3°	120.0°
C43	C42	H11	119.9°	120.0°
C42	C43	H12	120.2°	120.0°
H4	C21	H5	109.4°	109.4°
H4	C21	H6	109.5°	109.5°
H5	C21	H6	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C21	C2	N1	N3	178.2°	179.6°
C21	C2	N1	C5	175.6°	180.0°
C21	C2	N3	C4	178.8°	180.0°
C21	C2	N1	H1	4.4°	0.2°
C2	C21	H4	H5	120.0°	120.0°
C2	C21	H4	H6	120.0°	120.1°
C2	C21	H5	H6	120.0°	120.1°
C2	N1	C5	H1	180.0°	179.7°
N1	C2	N3	C4	0.7°	0.4°
C2	N1	C5	C51	135.1°	118.6°
C2	N1	C5	C4	8.3°	0.3°
C2	N1	C5	H2	105.0°	118.4°
N1	C2	C21	H4	178.0°	90.1°
N1	C2	C21	H5	62.0°	150.0°
N1	C2	C21	H6	58.0°	30.0°
N3	C2	N1	C5	6.2°	0.4°
C2	N3	C4	C5	4.6°	0.2°
C2	N3	C4	C41	118.7°	118.8°
N3	C2	N1	H1	173.8°	179.8°
C2	N3	C4	H3	120.6°	118.4°
N3	C2	C21	H4	0.0°	89.5°
N3	C2	C21	H5	120.0°	30.4°
N3	C2	C21	H6	120.0°	150.4°
N1	C5	C51	C56	42.6°	38.3°
N1	C5	C4	N3	7.8°	0.0°
N1	C5	C51	C4	120.0°	113.6°
N1	C5	C51	H2	120.3°	123.1°
N1	C5	C4	H2	114.2°	118.5°
N1	C5	C51	C52	136.6°	141.4°
N1	C5	C4	C41	113.3°	118.6°
N1	C5	C4	H3	124.6°	118.7°
C55	C56	C51	H7	180.0°	179.9°
C56	C55	C54	H8	180.0°	180.0°
C55	C56	C51	C5	178.4°	180.0°
C55	C56	C51	C52	0.8°	0.3°
C56	C55	C54	CL5	178.4°	180.0°
C56	C55	C54	C53	1.1°	0.0°
C51	C56	C55	C54	0.2°	0.1°
C56	C51	C5	C52	179.2°	179.7°
C56	C51	C5	C4	77.4°	75.4°
C56	C51	C52	C53	0.9°	0.6°
C56	C51	C5	H2	162.9°	161.3°
C51	C56	C55	H8	179.8°	179.9°
C56	C51	C52	H10	179.1°	179.7°
N3	C4	C5	C51	133.6°	118.4°
N3	C4	C5	C41	121.0°	118.6°
N3	C4	C5	H3	116.8°	118.7°
N3	C4	C41	C46	3.4°	34.2°
N3	C4	C41	H3	121.1°	122.8°
N3	C4	C41	C42	175.2°	145.6°
N3	C4	C5	H2	106.4°	118.4°
C55	C54	CL5	C53	179.5°	180.0°
C55	C54	C53	C52	1.0°	0.3°
C54	C55	C56	H7	179.8°	180.0°
C55	C54	C53	H9	179.0°	179.9°
C51	C5	C4	H2	119.9°	123.1°
C51	C5	C4	C41	12.6°	0.2°
C5	C51	C52	C53	178.4°	179.7°
C51	C5	N1	H1	44.9°	61.6°
C51	C5	C4	H3	109.6°	122.9°
C5	C51	C56	H7	1.6°	0.1°
C5	C51	C52	H10	1.6°	0.0°
C4	C5	C51	C52	103.4°	104.9°
C5	C4	C41	C46	113.6°	80.2°
C5	C4	C41	H3	121.9°	122.7°
C5	C4	C41	C42	67.9°	100.0°
C4	C5	N1	H1	171.7°	180.0°
C51	C52	C53	C54	0.0°	0.5°
C51	C52	C53	H10	180.0°	179.8°
C52	C51	C5	H2	16.3°	18.4°
C52	C51	C56	H7	179.2°	179.8°
C51	C52	C53	H9	180.0°	179.7°
CL5	C54	C53	C52	178.5°	179.8°
CL5	C54	C55	H8	1.6°	0.0°
CL5	C54	C53	H9	1.5°	0.0°
C54	C53	C52	H9	180.0°	179.8°
C53	C54	C55	H8	178.9°	180.0°
C54	C53	C52	H10	180.0°	179.7°
C45	C46	C41	H14	180.0°	179.5°
C45	C46	C41	C4	179.2°	179.7°
C46	C45	C44	H13	180.0°	179.8°
C45	C46	C41	C42	0.7°	0.5°
C46	C45	C44	CL4	179.9°	179.7°
C46	C45	C44	C43	0.2°	0.3°
C46	C41	C4	C42	178.5°	179.8°
C41	C46	C45	C44	0.3°	0.5°
C46	C41	C42	C43	0.5°	0.2°
C46	C41	C4	H3	124.5°	157.1°
C46	C41	C42	H11	179.4°	179.8°
C41	C46	C45	H13	179.7°	179.7°
C4	C41	C42	C43	179.1°	180.0°
C41	C4	C5	H2	132.5°	122.9°
C4	C41	C42	H11	0.9°	0.0°
C4	C41	C46	H14	0.8°	0.2°
C45	C44	CL4	C43	179.7°	180.0°
C45	C44	C43	C42	0.3°	0.0°
C45	C44	C43	H12	179.7°	180.0°
C44	C45	C46	H14	179.7°	180.0°
C41	C42	C43	C44	0.1°	0.0°
C41	C42	C43	H11	180.0°	180.0°
C42	C41	C4	H3	54.0°	22.8°
C41	C42	C43	H12	179.9°	180.0°
C42	C41	C46	H14	179.3°	180.0°
CL4	C44	C43	C42	180.0°	180.0°
CL4	C44	C43	H12	0.0°	0.0°
CL4	C44	C45	H13	0.1°	0.0°
C44	C43	C42	H12	180.0°	180.0°
C44	C43	C42	H11	179.9°	180.0°
C43	C44	C45	H13	179.8°	180.0°
H1	N1	C5	H2	75.0°	61.4°
H2	C5	C4	H3	10.4°	0.2°
H4	C21	H5	H6	120.0°	119.9°
H7	C56	C55	H8	0.2°	0.0°
H9	C53	C52	H10	0.0°	0.1°
H11	C42	C43	H12	0.1°	0.0°
H13	C45	C46	H14	0.3°	0.2°

Release date:	2013-08-07
Definition date:	2013-03-08
Last modified:	2013-08-02
Release status:	REL
Processing site:	RCSB
Derived from:	4J74