16X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N7A	C3A	sing	1.38Å	1.31Å
C3A	N2A	doub	1.30Å	1.33Å	Aromatic
C3A	S4A	sing	1.71Å	1.64Å	Aromatic
N2A	C1A	sing	1.31Å	1.35Å	Aromatic
C1A	C6A	sing	1.51Å	1.39Å
C1A	C5A	doub	1.35Å	1.40Å	Aromatic
S4A	C5A	sing	1.76Å	1.63Å	Aromatic
C5A	C4	sing	1.47Å	1.37Å	Aromatic
C4	N3	doub	1.33Å	1.34Å	Aromatic
C4	C5	sing	1.40Å	1.38Å	Aromatic
N3	C2	sing	1.32Å	1.33Å	Aromatic
C5	C6	doub	1.38Å	1.38Å	Aromatic
C6	N1	sing	1.33Å	1.32Å	Aromatic
N1	C2	doub	1.32Å	1.34Å	Aromatic
C2	N7	sing	1.39Å	1.33Å
N7	C1B	sing	1.40Å	1.33Å
C1B	C6B	sing	1.39Å	1.39Å	Aromatic
C1B	C2B	doub	1.39Å	1.38Å	Aromatic
C6B	C5B	doub	1.38Å	1.39Å	Aromatic
C2B	C3B	sing	1.39Å	1.39Å	Aromatic
C3B	N7B	sing	1.40Å	1.33Å	Aromatic
C3B	C4B	doub	1.39Å	1.39Å	Aromatic
N7B	O8B	sing	1.46Å	1.37Å	Aromatic
N7B	O9B	sing	1.46Å	1.38Å	Aromatic
O8B	O9B	sing	1.47Å	1.42Å	Aromatic
C4B	C5B	sing	1.38Å	1.39Å	Aromatic
N7A	H7A1	sing	0.97Å	1.00Å
N7A	H7A2	sing	0.97Å	1.00Å
C6A	H6A1	sing	1.09Å	1.10Å
C6A	H6A2	sing	1.09Å	1.10Å
C6A	H6A3	sing	1.09Å	1.10Å
C5	H5	sing	1.08Å	1.08Å
C6	H6	sing	1.08Å	1.08Å
N7	H7	sing	0.97Å	1.00Å
C6B	H6B	sing	1.08Å	1.08Å
C2B	H2B	sing	1.08Å	1.08Å
C5B	H5B	sing	1.08Å	1.08Å
C4B	H4B	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N7A	C3A	N2A	124.9°	124.9°
N7A	C3A	S4A	124.6°	124.8°
C3A	N7A	H7A1	109.5°	120.0°
C3A	N7A	H7A2	109.5°	120.0°
N2A	C3A	S4A	110.5°	110.3°
C3A	N2A	C1A	114.7°	117.1°
C3A	S4A	C5A	94.0°	90.3°
N2A	C1A	C6A	128.7°	122.8°
N2A	C1A	C5A	110.4°	114.3°
C6A	C1A	C5A	120.9°	122.9°
C1A	C6A	H6A1	109.5°	109.5°
C1A	C6A	H6A2	109.4°	109.5°
C1A	C6A	H6A3	109.5°	109.5°
C1A	C5A	S4A	110.4°	108.0°
C1A	C5A	C4	129.0°	126.1°
S4A	C5A	C4	120.6°	126.0°
C5A	C4	N3	117.2°	120.5°
C5A	C4	C5	122.1°	120.6°
N3	C4	C5	120.7°	118.9°
C4	N3	C2	120.5°	120.5°
C4	C5	C6	117.0°	118.4°
C4	C5	H5	121.5°	120.7°
N3	C2	N1	119.6°	121.7°
N3	C2	N7	122.4°	119.1°
C5	C6	N1	120.1°	119.4°
C6	C5	H5	121.5°	120.9°
C5	C6	H6	119.9°	120.3°
C6	N1	C2	122.0°	121.1°
N1	C6	H6	119.9°	120.3°
N1	C2	N7	118.0°	119.2°
C2	N7	C1B	127.1°	120.0°
C2	N7	H7	116.5°	120.1°
N7	C1B	C6B	118.8°	120.1°
N7	C1B	C2B	122.4°	120.0°
C1B	N7	H7	116.5°	119.9°
C6B	C1B	C2B	118.7°	119.9°
C1B	C6B	C5B	121.6°	120.1°
C1B	C6B	H6B	119.2°	120.0°
C1B	C2B	C3B	120.4°	119.8°
C1B	C2B	H2B	119.8°	120.1°
C6B	C5B	C4B	118.9°	120.1°
C5B	C6B	H6B	119.2°	119.9°
C6B	C5B	H5B	120.5°	120.0°
C2B	C3B	N7B	119.4°	120.1°
C2B	C3B	C4B	120.2°	119.9°
C3B	C2B	H2B	119.8°	120.1°
N7B	C3B	C4B	120.3°	120.0°
C3B	N7B	O8B	148.3°	111.0°
C3B	N7B	O9B	149.4°	111.0°
C3B	C4B	C5B	120.1°	120.1°
C3B	C4B	H4B	119.9°	120.0°
O8B	N7B	O9B	62.2°	60.3°
N7B	O8B	O9B	59.3°	59.8°
N7B	O9B	O8B	58.5°	59.9°
C4B	C5B	H5B	120.5°	119.9°
C5B	C4B	H4B	120.0°	120.0°
H7A1	N7A	H7A2	109.5°	120.0°
H6A1	C6A	H6A2	109.5°	109.4°
H6A1	C6A	H6A3	109.4°	109.5°
H6A2	C6A	H6A3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N7A	C3A	N2A	S4A	179.9°	179.7°
N7A	C3A	N2A	C1A	179.3°	180.0°
N7A	C3A	S4A	C5A	179.0°	180.0°
C3A	N7A	H7A1	H7A2	120.0°	179.9°
C3A	N2A	C1A	C6A	179.6°	179.9°
C3A	N2A	C1A	C5A	0.0°	0.0°
N2A	C3A	S4A	C5A	1.1°	0.3°
N2A	C3A	N7A	H7A1	46.0°	0.1°
N2A	C3A	N7A	H7A2	74.1°	179.8°
S4A	C3A	N2A	C1A	0.8°	0.3°
C3A	S4A	C5A	C1A	1.1°	0.3°
C3A	S4A	C5A	C4	180.0°	179.9°
S4A	C3A	N7A	H7A1	133.9°	179.6°
S4A	C3A	N7A	H7A2	106.1°	0.5°
N2A	C1A	C6A	C5A	179.6°	179.9°
N2A	C1A	C5A	S4A	0.8°	0.2°
N2A	C1A	C5A	C4	179.6°	179.9°
N2A	C1A	C6A	H6A1	141.5°	90.0°
N2A	C1A	C6A	H6A2	21.5°	150.0°
N2A	C1A	C6A	H6A3	98.5°	30.1°
C6A	C1A	C5A	S4A	179.5°	179.7°
C6A	C1A	C5A	C4	0.7°	0.1°
C1A	C6A	H6A1	H6A2	120.0°	120.0°
C1A	C6A	H6A1	H6A3	120.0°	120.1°
C1A	C6A	H6A2	H6A3	120.0°	120.0°
C1A	C5A	S4A	C4	178.9°	179.8°
C1A	C5A	C4	N3	175.7°	0.1°
C1A	C5A	C4	C5	4.7°	179.7°
C5A	C1A	C6A	H6A1	38.1°	90.0°
C5A	C1A	C6A	H6A2	158.1°	30.0°
C5A	C1A	C6A	H6A3	81.9°	150.0°
S4A	C5A	C4	N3	5.7°	179.7°
S4A	C5A	C4	C5	174.0°	0.1°
C5A	C4	N3	C5	179.6°	179.7°
C5A	C4	N3	C2	179.4°	180.0°
C5A	C4	C5	C6	179.3°	180.0°
C5A	C4	C5	H5	0.7°	0.0°
N3	C4	C5	C6	0.3°	0.3°
C4	N3	C2	N1	0.0°	0.1°
C4	N3	C2	N7	179.4°	180.0°
N3	C4	C5	H5	179.7°	179.7°
C5	C4	N3	C2	0.2°	0.3°
C4	C5	C6	H5	180.0°	180.0°
C4	C5	C6	N1	0.1°	0.0°
C4	C5	C6	H6	179.9°	180.0°
N3	C2	N1	C6	0.2°	0.2°
N3	C2	N1	N7	179.4°	180.0°
N3	C2	N7	C1B	13.2°	174.4°
N3	C2	N7	H7	166.8°	5.5°
C5	C6	N1	H6	180.0°	180.0°
C5	C6	N1	C2	0.1°	0.3°
C6	N1	C2	N7	179.6°	179.7°
N1	C6	C5	H5	179.9°	180.0°
N1	C2	N7	C1B	167.4°	5.5°
C2	N1	C6	H6	179.8°	179.7°
N1	C2	N7	H7	12.6°	174.5°
C2	N7	C1B	H7	180.0°	179.9°
C2	N7	C1B	C6B	147.0°	146.4°
C2	N7	C1B	C2B	34.0°	33.8°
N7	C1B	C6B	C2B	179.0°	179.8°
N7	C1B	C6B	C5B	179.9°	180.0°
N7	C1B	C2B	C3B	179.6°	180.0°
N7	C1B	C6B	H6B	0.1°	0.0°
N7	C1B	C2B	H2B	0.4°	0.1°
C1B	C6B	C5B	H6B	180.0°	180.0°
C6B	C1B	C2B	C3B	0.6°	0.2°
C1B	C6B	C5B	C4B	1.1°	0.0°
C6B	C1B	N7	H7	33.0°	33.6°
C6B	C1B	C2B	H2B	179.5°	179.7°
C1B	C6B	C5B	H5B	178.9°	180.0°
C2B	C1B	C6B	C5B	1.1°	0.2°
C1B	C2B	C3B	H2B	180.0°	179.9°
C1B	C2B	C3B	N7B	179.3°	180.0°
C1B	C2B	C3B	C4B	0.1°	0.0°
C2B	C1B	N7	H7	146.0°	146.2°
C2B	C1B	C6B	H6B	178.9°	179.8°
C6B	C5B	C4B	C3B	0.7°	0.3°
C6B	C5B	C4B	H5B	180.0°	180.0°
C6B	C5B	C4B	H4B	179.3°	180.0°
C2B	C3B	N7B	C4B	179.1°	180.0°
C2B	C3B	N7B	O8B	124.1°	90.0°
C2B	C3B	N7B	O9B	50.3°	155.0°
C2B	C3B	C4B	C5B	0.2°	0.3°
C2B	C3B	C4B	H4B	179.8°	180.0°
C3B	N7B	O8B	O9B	176.7°	102.9°
N7B	C3B	C4B	C5B	179.3°	179.7°
N7B	C3B	C2B	H2B	0.7°	0.0°
N7B	C3B	C4B	H4B	0.7°	0.0°
C4B	C3B	N7B	O8B	55.1°	90.0°
C4B	C3B	N7B	O9B	130.6°	25.0°
C3B	C4B	C5B	H4B	180.0°	179.7°
C4B	C3B	C2B	H2B	179.9°	180.0°
C3B	C4B	C5B	H5B	179.4°	179.7°
C4B	C5B	C6B	H6B	178.9°	180.0°
H6A1	C6A	H6A2	H6A3	120.0°	119.9°
H5	C5	C6	H6	0.1°	0.0°
H6B	C6B	C5B	H5B	1.1°	0.0°
H5B	C5B	C4B	H4B	0.6°	0.0°

Definition date:	2010-01-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2X4F