XFE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C5	C1	sing	1.55Å	1.52Å
C2	C1	sing	1.55Å	1.51Å
C1	N16	sing	1.47Å	1.46Å
C1	H1	sing	1.09Å	1.10Å
C3	C2	sing	1.54Å	1.53Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
N4	C3	sing	1.48Å	1.46Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C6	N4	sing	1.38Å	1.41Å
N4	C5	sing	1.49Å	1.46Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
C10	C6	doub	1.40Å	1.44Å	Aromatic
N7	C6	sing	1.33Å	1.35Å	Aromatic
C8	N7	doub	1.32Å	1.35Å	Aromatic
N9	C8	sing	1.32Å	1.38Å	Aromatic
C8	H8	sing	1.08Å	1.08Å
N9	C11	doub	1.33Å	1.35Å	Aromatic
C11	C10	sing	1.41Å	1.42Å	Aromatic
C14	C10	sing	1.46Å	1.50Å	Aromatic
N12	C11	sing	1.37Å	1.36Å	Aromatic
N12	C13	sing	1.37Å	1.36Å	Aromatic
C13	C14	doub	1.34Å	1.40Å	Aromatic
C13	H13	sing	1.08Å	1.08Å
C14	C15	sing	1.51Å	1.51Å
C15	H15	sing	1.09Å	1.10Å
C15	H15A	sing	1.09Å	1.10Å
C15	H15B	sing	1.09Å	1.10Å
N16	HN16	sing	1.01Å	1.00Å
N16	HN1A	sing	1.01Å	1.00Å
N12	HN12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C1	C2	104.6°	103.1°
C5	C1	N16	108.9°	110.7°
C5	C1	H1	113.1°	110.8°
C1	C5	N4	103.8°	103.2°
C1	C5	H5	111.4°	110.9°
C1	C5	H5A	111.4°	110.5°
C2	C1	N16	110.0°	110.7°
C2	C1	H1	112.1°	110.7°
C1	C2	C3	102.9°	105.1°
C1	C2	H2	111.7°	110.3°
C1	C2	H2A	111.7°	110.3°
N16	C1	H1	108.0°	110.6°
C1	N16	HN16	109.5°	111.1°
C1	N16	HN1A	109.5°	111.0°
C3	C2	H2	111.7°	110.3°
C3	C2	H2A	111.7°	110.4°
C2	C3	N4	102.2°	107.1°
C2	C3	H3	111.9°	109.9°
C2	C3	H3A	111.9°	109.9°
H2	C2	H2A	107.1°	110.3°
N4	C3	H3	111.9°	109.9°
N4	C3	H3A	112.0°	110.1°
C3	N4	C6	117.7°	111.1°
C3	N4	C5	112.4°	105.9°
H3	C3	H3A	106.9°	109.8°
C6	N4	C5	122.0°	111.1°
N4	C6	C10	129.5°	120.8°
N4	C6	N7	111.7°	120.9°
N4	C5	H5	111.4°	110.7°
N4	C5	H5A	111.4°	110.6°
H5	C5	H5A	107.4°	110.7°
C10	C6	N7	118.7°	118.3°
C6	C10	C11	118.8°	118.7°
C6	C10	C14	142.2°	135.1°
C6	N7	C8	121.2°	121.0°
N7	C8	N9	121.3°	122.7°
N7	C8	H8	119.3°	118.6°
N9	C8	H8	119.4°	118.7°
C8	N9	C11	121.2°	120.8°
N9	C11	C10	118.7°	118.5°
N9	C11	N12	127.8°	134.3°
C11	C10	C14	98.9°	106.2°
C10	C11	N12	113.5°	107.1°
C10	C14	C13	110.9°	106.8°
C10	C14	C15	129.6°	126.6°
C11	N12	C13	110.3°	110.0°
C11	N12	HN12	124.9°	125.0°
N12	C13	C14	106.4°	109.9°
N12	C13	H13	126.8°	125.1°
C13	N12	HN12	124.9°	125.0°
C14	C13	H13	126.8°	125.1°
C13	C14	C15	119.5°	126.6°
C14	C15	H15	109.5°	109.5°
C14	C15	H15A	109.5°	109.5°
C14	C15	H15B	109.4°	109.5°
H15	C15	H15A	109.5°	109.5°
H15	C15	H15B	109.4°	109.4°
H15A	C15	H15B	109.5°	109.5°
HN16	N16	HN1A	109.4°	110.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C1	C2	N16	116.9°	118.5°
C5	C1	C2	H1	122.9°	118.5°
C5	C1	N16	H1	123.2°	123.2°
C5	C1	C2	C3	36.2°	21.9°
C5	C1	C2	H2	156.2°	97.0°
C5	C1	C2	H2A	83.8°	140.9°
C1	C5	N4	C3	0.4°	38.9°
C1	C5	N4	C6	147.9°	159.6°
C1	C5	N4	H5	120.0°	118.7°
C1	C5	N4	H5A	120.0°	118.2°
C1	C5	H5	H5A	122.3°	123.1°
C5	C1	N16	HN16	180.0°	177.5°
C5	C1	N16	HN1A	60.0°	53.6°
C2	C1	N16	H1	122.6°	123.1°
C1	C2	C3	H2	120.0°	118.9°
C1	C2	C3	H2A	120.0°	119.0°
C1	C2	H2	H2A	122.7°	122.1°
C1	C2	C3	N4	35.0°	1.2°
C1	C2	C3	H3	84.9°	118.2°
C1	C2	C3	H3A	155.1°	120.8°
C2	C1	C5	N4	22.9°	37.2°
C2	C1	C5	H5	97.1°	155.7°
C2	C1	C5	H5A	143.0°	81.1°
C2	C1	N16	HN16	65.9°	63.8°
C2	C1	N16	HN1A	54.1°	60.1°
N16	C1	C2	C3	80.7°	140.3°
N16	C1	C2	H2	39.3°	21.4°
N16	C1	C2	H2A	159.4°	100.6°
N16	C1	C5	N4	94.6°	155.6°
N16	C1	C5	H5	145.4°	85.9°
N16	C1	C5	H5A	25.4°	37.3°
C1	N16	HN16	HN1A	120.0°	124.0°
H1	C1	C2	C3	159.1°	96.6°
H1	C1	C2	H2	80.9°	144.5°
H1	C1	C2	H2A	39.2°	22.4°
H1	C1	C5	N4	145.2°	81.3°
H1	C1	C5	H5	25.2°	37.2°
H1	C1	C5	H5A	94.8°	160.4°
H1	C1	N16	HN16	56.8°	59.3°
H1	C1	N16	HN1A	176.7°	176.8°
C3	C2	H2	H2A	122.6°	122.2°
C2	C3	N4	H3	120.0°	119.4°
C2	C3	N4	H3A	120.0°	119.5°
C2	C3	H3	H3A	122.9°	121.1°
C2	C3	N4	C6	171.7°	145.8°
C2	C3	N4	C5	21.9°	25.1°
H2	C2	C3	N4	155.1°	120.1°
H2	C2	C3	H3	35.1°	0.7°
H2	C2	C3	H3A	84.9°	120.3°
H2A	C2	C3	N4	85.0°	117.8°
H2A	C2	C3	H3	155.1°	122.9°
H2A	C2	C3	H3A	35.1°	1.8°
N4	C3	H3	H3A	123.0°	121.3°
C3	N4	C6	C5	146.7°	117.6°
C3	N4	C5	H5	119.6°	157.6°
C3	N4	C5	H5A	120.3°	79.3°
C3	N4	C6	C10	173.6°	59.6°
C3	N4	C6	N7	6.1°	120.1°
H3	C3	N4	C6	51.7°	26.4°
H3	C3	N4	C5	98.0°	94.2°
H3A	C3	N4	C6	68.3°	94.7°
H3A	C3	N4	C5	141.9°	144.7°
C6	N4	C5	H5	92.1°	81.7°
C6	N4	C5	H5A	27.9°	41.4°
N4	C6	C10	N7	179.6°	179.7°
N4	C6	N7	C8	178.0°	180.0°
N4	C6	C10	C11	178.6°	179.8°
N4	C6	C10	C14	1.7°	0.0°
N4	C5	H5	H5A	122.3°	123.0°
C5	N4	C6	C10	26.8°	177.2°
C5	N4	C6	N7	152.8°	2.5°
C10	C6	N7	C8	1.6°	0.3°
C6	C10	C11	N9	0.5°	0.5°
C6	C10	C11	C14	179.8°	179.8°
C6	C10	C11	N12	179.0°	179.7°
C6	C10	C14	C13	178.8°	179.4°
C6	C10	C14	C15	0.5°	0.0°
C6	N7	C8	N9	1.7°	0.0°
C6	N7	C8	H8	178.3°	180.0°
N7	C6	C10	C11	1.0°	0.5°
N7	C6	C10	C14	178.7°	179.7°
N7	C8	N9	H8	180.0°	180.0°
N7	C8	N9	C11	1.1°	0.0°
C8	N9	C11	C10	0.5°	0.3°
C8	N9	C11	N12	178.8°	180.0°
H8	C8	N9	C11	178.9°	180.0°
N9	C11	C10	N12	179.4°	179.8°
N9	C11	C10	C14	179.4°	179.7°
N9	C11	N12	C13	179.9°	180.0°
N9	C11	N12	HN12	0.1°	0.1°
C10	C11	N12	C13	0.6°	0.2°
C11	C10	C14	C13	1.5°	0.4°
C11	C10	C14	C15	179.8°	179.8°
C10	C11	N12	HN12	179.4°	179.8°
C14	C10	C11	N12	1.2°	0.1°
C10	C14	C13	N12	1.3°	0.6°
C10	C14	C13	C15	178.5°	179.4°
C10	C14	C13	H13	178.7°	179.9°
C10	C14	C15	H15	88.9°	90.7°
C10	C14	C15	H15A	151.1°	29.3°
C10	C14	C15	H15B	31.1°	149.3°
C11	N12	C13	HN12	180.0°	179.9°
C11	N12	C13	C14	0.5°	0.5°
C11	N12	C13	H13	179.5°	180.0°
N12	C13	C14	H13	180.0°	179.5°
N12	C13	C14	C15	179.7°	180.0°
C13	C14	C15	H15	89.3°	90.0°
C13	C14	C15	H15A	30.7°	150.0°
C13	C14	C15	H15B	150.8°	30.0°
C14	C13	N12	HN12	179.6°	179.5°
H13	C13	C14	C15	0.2°	0.5°
H13	C13	N12	HN12	0.5°	0.0°
C14	C15	H15	H15A	120.0°	120.1°
C14	C15	H15	H15B	120.0°	120.0°
C14	C15	H15A	H15B	120.0°	120.0°
H15	C15	H15A	H15B	120.0°	119.9°

Definition date:	2010-05-07
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	3MV5