TNE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	0.00Å	1.55Å
C1	C7	sing	0.00Å	1.56Å
C1	N8	sing	0.00Å	1.48Å
C1	H1	sing	0.00Å	1.10Å
C2	C3	sing	0.00Å	1.59Å
C2	H21	sing	0.00Å	1.10Å
C2	H22	sing	0.00Å	1.10Å
C3	O3	doub	0.00Å	1.23Å
C3	C4	sing	0.00Å	1.59Å
C4	C5	sing	0.00Å	1.54Å
C4	H41	sing	0.00Å	1.10Å
C4	H42	sing	0.00Å	1.10Å
C5	C6	sing	0.00Å	1.55Å
C5	N8	sing	0.00Å	1.47Å
C5	H5	sing	0.00Å	1.10Å
C6	C7	sing	0.00Å	1.54Å
C6	H61	sing	0.00Å	1.10Å
C6	H62	sing	0.00Å	1.10Å
C7	H71	sing	0.00Å	1.10Å
C7	H72	sing	0.00Å	1.10Å
N8	C9	sing	0.00Å	1.49Å
C9	H91	sing	0.00Å	1.10Å
C9	H92	sing	0.00Å	1.10Å
C9	H93	sing	0.00Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C7	109.9°	90.0°
C2	C1	N8	106.9°	90.0°
C2	C1	H1	109.8°	90.0°
C1	C2	C3	111.4°	90.0°
C1	C2	H21	108.4°	90.0°
C1	C2	H22	108.8°	90.0°
C7	C1	N8	106.2°	90.0°
C7	C1	H1	110.5°	90.0°
C1	C7	C6	104.8°	90.0°
C1	C7	H71	112.1°	90.0°
C1	C7	H72	111.1°	90.0°
N8	C1	H1	113.4°	90.0°
C1	N8	C5	103.7°	90.0°
C1	N8	C9	110.6°	90.0°
C3	C2	H21	108.4°	90.0°
C3	C2	H22	108.8°	90.0°
C2	C3	O3	120.2°	90.0°
C2	C3	C4	119.4°	90.0°
H21	C2	H22	111.0°	90.0°
O3	C3	C4	120.4°	90.0°
C3	C4	C5	111.9°	90.0°
C3	C4	H41	108.2°	90.0°
C3	C4	H42	108.7°	90.0°
C5	C4	H41	108.1°	90.0°
C5	C4	H42	108.7°	90.0°
C4	C5	C6	108.1°	90.0°
C4	C5	N8	107.5°	90.0°
C4	C5	H5	111.0°	90.0°
H41	C4	H42	111.3°	90.0°
C6	C5	N8	107.3°	90.0°
C6	C5	H5	111.2°	90.0°
C5	C6	C7	104.4°	90.0°
C5	C6	H61	112.3°	90.0°
C5	C6	H62	111.2°	90.0°
N8	C5	H5	111.7°	90.0°
C5	N8	C9	110.8°	90.0°
C7	C6	H61	112.3°	90.0°
C7	C6	H62	111.2°	90.0°
C6	C7	H71	112.1°	90.0°
C6	C7	H72	111.1°	90.0°
H61	C6	H62	105.6°	90.0°
H71	C7	H72	105.9°	90.0°
N8	C9	H91	109.5°	90.0°
N8	C9	H92	109.5°	90.0°
N8	C9	H93	109.5°	90.0°
H91	C9	H92	109.5°	90.0°
H91	C9	H93	109.5°	90.0°
H92	C9	H93	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C7	N8	115.3°	90.0°
C2	C1	C7	H1	121.4°	90.0°
C2	C1	N8	H1	121.2°	90.0°
C1	C2	C3	H21	119.1°	90.0°
C1	C2	C3	H22	120.0°	90.0°
C1	C2	H21	H22	119.5°	90.0°
C1	C2	C3	O3	165.4°	90.0°
C1	C2	C3	C4	14.5°	90.0°
C2	C1	N8	C5	81.1°	90.0°
C2	C1	C7	C6	92.4°	90.0°
C2	C1	C7	H71	29.4°	90.0°
C2	C1	C7	H72	147.6°	90.0°
C2	C1	N8	C9	160.0°	90.0°
C7	C1	N8	H1	121.5°	90.0°
C7	C1	C2	C3	68.9°	90.0°
C7	C1	C2	H21	171.9°	90.0°
C7	C1	C2	H22	51.1°	90.0°
C1	C7	C6	C5	1.1°	90.0°
C7	C1	N8	C5	36.2°	90.0°
C1	C7	C6	H71	121.8°	90.0°
C1	C7	C6	H72	120.0°	90.0°
C1	C7	C6	H61	123.0°	90.0°
C1	C7	C6	H62	118.9°	90.0°
C1	C7	H71	H72	121.3°	90.0°
C7	C1	N8	C9	82.7°	90.0°
N8	C1	C2	C3	45.9°	90.0°
N8	C1	C2	H21	73.3°	90.0°
N8	C1	C2	H22	165.9°	90.0°
C1	N8	C5	C4	80.2°	90.0°
C1	N8	C5	C6	35.9°	90.0°
C1	N8	C5	C9	118.7°	90.0°
C1	N8	C5	H5	157.9°	90.0°
N8	C1	C7	C6	22.9°	90.0°
N8	C1	C7	H71	144.7°	90.0°
N8	C1	C7	H72	97.1°	90.0°
C1	N8	C9	H91	152.0°	90.0°
C1	N8	C9	H92	88.0°	90.0°
C1	N8	C9	H93	32.0°	90.0°
H1	C1	C2	C3	169.3°	90.0°
H1	C1	C2	H21	50.1°	90.0°
H1	C1	C2	H22	70.7°	90.0°
H1	C1	N8	C5	157.7°	90.0°
H1	C1	C7	C6	146.2°	90.0°
H1	C1	C7	H71	92.0°	90.0°
H1	C1	C7	H72	26.2°	90.0°
H1	C1	N8	C9	38.8°	90.0°
C3	C2	H21	H22	119.5°	90.0°
C2	C3	O3	C4	179.9°	90.0°
C2	C3	C4	C5	13.5°	90.0°
C2	C3	C4	H41	105.5°	90.0°
C2	C3	C4	H42	133.5°	90.0°
H21	C2	C3	O3	75.4°	90.0°
H21	C2	C3	C4	104.6°	90.0°
H22	C2	C3	O3	45.4°	90.0°
H22	C2	C3	C4	134.5°	90.0°
O3	C3	C4	C5	166.4°	90.0°
O3	C3	C4	H41	74.6°	90.0°
O3	C3	C4	H42	46.4°	90.0°
C3	C4	C5	H41	119.0°	90.0°
C3	C4	C5	H42	120.0°	90.0°
C3	C4	H41	H42	119.4°	90.0°
C3	C4	C5	C6	71.3°	90.0°
C3	C4	C5	N8	44.2°	90.0°
C3	C4	C5	H5	166.5°	90.0°
C5	C4	H41	H42	119.3°	90.0°
C4	C5	C6	N8	115.6°	90.0°
C4	C5	C6	H5	122.0°	90.0°
C4	C5	N8	H5	121.9°	90.0°
C4	C5	C6	C7	94.4°	90.0°
C4	C5	C6	H61	143.7°	90.0°
C4	C5	C6	H62	25.6°	90.0°
C4	C5	N8	C9	161.2°	90.0°
H41	C4	C5	C6	169.6°	90.0°
H41	C4	C5	N8	74.8°	90.0°
H41	C4	C5	H5	47.5°	90.0°
H42	C4	C5	C6	48.7°	90.0°
H42	C4	C5	N8	164.2°	90.0°
H42	C4	C5	H5	73.5°	90.0°
C6	C5	N8	H5	122.1°	90.0°
C5	C6	C7	H61	121.9°	90.0°
C5	C6	C7	H62	120.0°	90.0°
C5	C6	H61	H62	121.4°	90.0°
C5	C6	C7	H71	122.9°	90.0°
C5	C6	C7	H72	118.9°	90.0°
C6	C5	N8	C9	82.8°	90.0°
N8	C5	C6	C7	21.2°	90.0°
N8	C5	C6	H61	100.7°	90.0°
N8	C5	C6	H62	141.2°	90.0°
C5	N8	C9	H91	93.5°	90.0°
C5	N8	C9	H92	26.5°	90.0°
C5	N8	C9	H93	146.5°	90.0°
H5	C5	C6	C7	143.6°	90.0°
H5	C5	C6	H61	21.7°	90.0°
H5	C5	C6	H62	96.4°	90.0°
H5	C5	N8	C9	39.2°	90.0°
C7	C6	H61	H62	121.4°	90.0°
C6	C7	H71	H72	121.2°	90.0°
H61	C6	C7	H71	115.2°	90.0°
H61	C6	C7	H72	3.0°	90.0°
H62	C6	C7	H71	2.9°	90.0°
H62	C6	C7	H72	121.1°	90.0°
N8	C9	H91	H92	120.0°	90.0°
N8	C9	H91	H93	120.0°	90.0°
N8	C9	H92	H93	120.0°	90.0°
H91	C9	H92	H93	120.0°	90.0°

Definition date:	2001-05-16
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI
Derived from:	1IPF