TDI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	N1	doub	1.32Å	1.34Å	Aromatic
C2	N3	sing	1.31Å	1.34Å	Aromatic
C2	H2	sing	1.08Å	1.10Å
C4	C5	sing	1.41Å	1.42Å	Aromatic
C4	C9	sing	1.46Å	1.45Å	Aromatic
C4	N3	doub	1.34Å	1.37Å	Aromatic
C5	C6	doub	1.40Å	1.41Å	Aromatic
C5	N7	sing	1.38Å	1.37Å	Aromatic
C6	N6	sing	1.38Å	1.39Å
C6	N1	sing	1.33Å	1.38Å	Aromatic
CS5	S	sing	1.81Å	1.83Å
CS5	HS51	sing	1.09Å	1.11Å
CS5	HS52	sing	1.09Å	1.11Å
CS5	HS53	sing	1.09Å	1.11Å
S	C5'	sing	1.81Å	1.79Å
C5'	C4'	sing	1.53Å	1.52Å
C5'	H5'1	sing	1.09Å	1.12Å
C5'	H5'2	sing	1.09Å	1.12Å
C4'	C1'	sing	1.54Å	1.53Å
C4'	C3'	sing	1.55Å	1.56Å
C4'	H4'	sing	1.09Å	1.11Å
C1'	N1'	sing	1.48Å	1.50Å
C1'	H1'1	sing	1.09Å	1.11Å
C1'	H1'2	sing	1.09Å	1.12Å
N1'	C10	sing	1.47Å	1.47Å
N1'	C2'	sing	1.49Å	1.50Å
C10	C9	sing	1.51Å	1.51Å
C10	H101	sing	1.09Å	1.11Å
C10	H102	sing	1.09Å	1.11Å
C9	C8	doub	1.35Å	1.35Å	Aromatic
C8	N7	sing	1.36Å	1.36Å	Aromatic
C8	H8	sing	1.08Å	1.10Å
N7	HN7	sing	0.97Å	1.02Å
N6	HN61	sing	0.97Å	1.02Å
N6	HN62	sing	0.97Å	1.02Å
C2'	C3'	sing	1.55Å	1.55Å
C2'	H2'1	sing	1.09Å	1.11Å
C2'	H2'2	sing	1.09Å	1.12Å
C3'	O3'	sing	1.43Å	1.45Å
C3'	H3'	sing	1.09Å	1.12Å
O3'	H1	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C2	N3	120.8°	122.4°
N1	C2	H2	119.6°	118.8°
C2	N1	C6	121.9°	121.3°
N3	C2	H2	119.5°	118.8°
C2	N3	C4	120.8°	120.4°
C5	C4	C9	105.1°	106.0°
C5	C4	N3	120.1°	119.1°
C4	C5	C6	117.5°	118.1°
C4	C5	N7	107.6°	107.3°
C9	C4	N3	134.8°	134.9°
C4	C9	C10	125.5°	126.5°
C4	C9	C8	107.9°	107.0°
C6	C5	N7	134.9°	134.5°
C5	C6	N6	119.7°	120.7°
C5	C6	N1	118.9°	118.6°
C5	N7	C8	110.0°	109.8°
C5	N7	HN7	125.3°	125.1°
N6	C6	N1	121.4°	120.7°
C6	N6	HN61	108.5°	120.0°
C6	N6	HN62	119.7°	120.0°
S	CS5	HS51	121.2°	109.5°
S	CS5	HS52	87.2°	109.5°
S	CS5	HS53	121.2°	109.5°
CS5	S	C5'	87.2°	100.0°
HS51	CS5	HS52	121.2°	109.5°
HS51	CS5	HS53	88.6°	109.5°
HS52	CS5	HS53	121.3°	109.5°
S	C5'	C4'	148.9°	109.5°
S	C5'	H5'1	99.1°	109.5°
S	C5'	H5'2	99.1°	109.5°
C4'	C5'	H5'1	99.1°	109.4°
C4'	C5'	H5'2	99.1°	109.4°
C5'	C4'	C1'	120.6°	110.3°
C5'	C4'	C3'	91.3°	110.3°
C5'	C4'	H4'	113.4°	110.3°
H5'1	C5'	H5'2	107.5°	109.4°
C1'	C4'	C3'	106.0°	105.2°
C1'	C4'	H4'	100.5°	110.3°
C4'	C1'	N1'	105.0°	107.1°
C4'	C1'	H1'1	113.9°	109.9°
C4'	C1'	H1'2	113.9°	109.9°
C3'	C4'	H4'	126.6°	110.3°
C4'	C3'	C2'	104.3°	102.9°
C4'	C3'	O3'	94.9°	111.0°
C4'	C3'	H3'	118.9°	110.7°
N1'	C1'	H1'1	113.9°	109.9°
N1'	C1'	H1'2	113.9°	109.9°
C1'	N1'	C10	93.8°	106.7°
C1'	N1'	C2'	104.4°	105.8°
H1'1	C1'	H1'2	96.6°	110.1°
C10	N1'	C2'	105.8°	106.7°
N1'	C10	C9	141.3°	109.5°
N1'	C10	H101	101.5°	109.5°
N1'	C10	H102	101.5°	109.4°
N1'	C2'	C3'	104.0°	103.3°
N1'	C2'	H2'1	114.3°	110.7°
N1'	C2'	H2'2	114.3°	110.7°
C9	C10	H101	101.5°	109.5°
C9	C10	H102	101.5°	109.4°
C10	C9	C8	126.6°	126.5°
H101	C10	H102	106.3°	109.5°
C9	C8	N7	109.4°	109.9°
C9	C8	H8	125.0°	125.0°
N7	C8	H8	125.6°	125.1°
C8	N7	HN7	124.7°	125.1°
HN61	N6	HN62	108.6°	120.0°
C3'	C2'	H2'1	114.3°	110.6°
C3'	C2'	H2'2	114.3°	110.7°
C2'	C3'	O3'	102.3°	110.7°
C2'	C3'	H3'	113.0°	110.7°
H2'1	C2'	H2'2	96.2°	110.7°
O3'	C3'	H3'	120.5°	110.6°
C3'	O3'	H1	94.9°	106.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C2	N3	H2	180.0°	179.9°
N1	C2	N3	C4	0.0°	0.4°
C2	N1	C6	C5	0.0°	0.0°
C2	N1	C6	N6	180.0°	180.0°
C2	N3	C4	C5	0.2°	0.7°
C2	N3	C4	C9	179.9°	179.6°
N3	C2	N1	C6	0.1°	0.0°
H2	C2	N3	C4	179.9°	179.7°
H2	C2	N1	C6	179.9°	180.0°
C5	C4	C9	N3	180.0°	179.0°
C4	C5	C6	N7	179.7°	179.7°
C4	C5	C6	N6	179.8°	179.7°
C4	C5	C6	N1	0.2°	0.3°
C5	C4	C9	C10	179.6°	179.8°
C5	C4	C9	C8	0.1°	0.4°
C4	C5	N7	C8	0.0°	0.2°
C4	C5	N7	HN7	180.0°	179.7°
C9	C4	C5	C6	179.7°	179.8°
C9	C4	C5	N7	0.1°	0.4°
C4	C9	C10	N1'	69.0°	79.8°
C4	C9	C10	C8	179.6°	179.7°
C4	C9	C10	H101	165.7°	40.3°
C4	C9	C10	H102	56.2°	160.3°
C4	C9	C8	N7	0.1°	0.3°
C4	C9	C8	H8	180.0°	179.8°
N3	C4	C5	C6	0.3°	0.6°
N3	C4	C5	N7	179.9°	179.6°
N3	C4	C9	C10	0.4°	0.8°
N3	C4	C9	C8	179.9°	179.4°
C5	C6	N6	N1	180.0°	180.0°
C6	C5	N7	C8	179.7°	180.0°
C6	C5	N7	HN7	0.3°	0.0°
C5	C6	N6	HN61	54.7°	0.0°
C5	C6	N6	HN62	180.0°	180.0°
N7	C5	C6	N6	0.0°	0.0°
N7	C5	C6	N1	180.0°	180.0°
C5	N7	C8	C9	0.0°	0.0°
C5	N7	C8	HN7	180.0°	179.9°
C5	N7	C8	H8	180.0°	180.0°
C6	N6	HN61	HN62	131.6°	180.0°
N1	C6	N6	HN61	125.3°	180.0°
N1	C6	N6	HN62	0.0°	0.1°
S	CS5	HS51	HS52	107.5°	120.0°
S	CS5	HS51	HS53	126.3°	120.0°
S	CS5	HS52	HS53	125.3°	120.0°
CS5	S	C5'	C4'	90.3°	180.0°
CS5	S	C5'	H5'1	144.4°	60.0°
CS5	S	C5'	H5'2	35.0°	60.0°
HS51	CS5	HS52	HS53	109.5°	120.0°
HS51	CS5	S	C5'	54.8°	60.0°
HS52	CS5	S	C5'	180.0°	180.0°
HS53	CS5	S	C5'	54.7°	60.0°
S	C5'	C4'	H5'1	125.3°	120.0°
S	C5'	C4'	H5'2	125.3°	120.0°
S	C5'	H5'1	H5'2	102.6°	120.1°
S	C5'	C4'	C1'	164.5°	67.8°
S	C5'	C4'	C3'	55.0°	176.4°
S	C5'	C4'	H4'	76.3°	54.3°
C4'	C5'	H5'1	H5'2	102.6°	119.9°
C5'	C4'	C1'	C3'	101.4°	119.0°
C5'	C4'	C1'	H4'	125.4°	122.0°
C5'	C4'	C3'	H4'	120.8°	122.1°
C5'	C4'	C1'	N1'	120.5°	117.7°
C5'	C4'	C1'	H1'1	4.7°	123.0°
C5'	C4'	C1'	H1'2	114.2°	1.6°
C5'	C4'	C3'	C2'	117.1°	140.8°
C5'	C4'	C3'	O3'	138.8°	100.7°
C5'	C4'	C3'	H3'	9.8°	22.5°
H5'1	C5'	C4'	C1'	39.2°	52.3°
H5'1	C5'	C4'	C3'	70.3°	63.5°
H5'1	C5'	C4'	H4'	158.4°	174.3°
H5'2	C5'	C4'	C1'	70.3°	172.2°
H5'2	C5'	C4'	C3'	179.8°	56.4°
H5'2	C5'	C4'	H4'	48.9°	65.8°
C1'	C4'	C3'	H4'	116.7°	119.0°
C4'	C1'	N1'	H1'1	125.3°	119.4°
C4'	C1'	N1'	H1'2	125.2°	119.3°
C4'	C1'	H1'1	H1'2	119.8°	121.2°
C4'	C1'	N1'	C10	144.6°	138.7°
C4'	C1'	N1'	C2'	37.2°	25.3°
C1'	C4'	C3'	C2'	5.3°	21.8°
C1'	C4'	C3'	O3'	98.7°	140.3°
C1'	C4'	C3'	H3'	132.3°	96.5°
C3'	C4'	C1'	N1'	19.1°	1.3°
C3'	C4'	C1'	H1'1	106.1°	118.0°
C3'	C4'	C1'	H1'2	144.4°	120.6°
C4'	C3'	C2'	N1'	27.8°	37.3°
C4'	C3'	C2'	O3'	98.4°	118.7°
C4'	C3'	C2'	H3'	130.5°	118.3°
C4'	C3'	C2'	H2'1	97.5°	81.1°
C4'	C3'	C2'	H2'2	153.1°	155.8°
C4'	C3'	O3'	H3'	127.8°	123.3°
C4'	C3'	O3'	H1	180.0°	175.1°
H4'	C4'	C1'	N1'	114.0°	120.3°
H4'	C4'	C1'	H1'1	120.7°	0.9°
H4'	C4'	C1'	H1'2	11.2°	120.4°
H4'	C4'	C3'	C2'	122.0°	97.1°
H4'	C4'	C3'	O3'	18.0°	21.3°
H4'	C4'	C3'	H3'	111.0°	144.6°
N1'	C1'	H1'1	H1'2	119.8°	121.2°
C1'	N1'	C10	C2'	106.2°	112.8°
C1'	N1'	C10	C9	46.6°	170.0°
C1'	N1'	C10	H101	78.7°	70.0°
C1'	N1'	C10	H102	171.8°	50.1°
C1'	N1'	C2'	C3'	40.6°	39.1°
C1'	N1'	C2'	H2'1	84.7°	79.2°
C1'	N1'	C2'	H2'2	165.9°	157.7°
H1'1	C1'	N1'	C10	19.4°	19.3°
H1'1	C1'	N1'	C2'	88.1°	94.0°
H1'2	C1'	N1'	C10	90.1°	102.0°
H1'2	C1'	N1'	C2'	162.4°	144.6°
N1'	C10	C9	H101	125.3°	120.0°
N1'	C10	C9	H102	125.3°	119.9°
N1'	C10	H101	H102	105.7°	120.0°
N1'	C10	C9	C8	110.6°	99.9°
C10	N1'	C2'	C3'	138.8°	152.5°
C10	N1'	C2'	H2'1	13.6°	34.1°
C10	N1'	C2'	H2'2	95.9°	89.0°
C2'	N1'	C10	C9	59.6°	77.3°
C2'	N1'	C10	H101	175.1°	42.8°
C2'	N1'	C10	H102	65.6°	162.8°
N1'	C2'	C3'	H2'1	125.3°	118.4°
N1'	C2'	C3'	H2'2	125.3°	118.5°
N1'	C2'	H2'1	H2'2	120.2°	123.1°
N1'	C2'	C3'	O3'	70.6°	156.0°
N1'	C2'	C3'	H3'	158.3°	81.0°
C9	C10	H101	H102	105.7°	120.0°
C10	C9	C8	N7	179.6°	180.0°
C10	C9	C8	H8	0.3°	0.0°
H101	C10	C9	C8	14.6°	140.0°
H102	C10	C9	C8	124.1°	20.0°
C9	C8	N7	H8	180.0°	179.9°
C9	C8	N7	HN7	180.0°	180.0°
H8	C8	N7	HN7	0.0°	0.1°
C3'	C2'	H2'1	H2'2	120.2°	123.0°
C2'	C3'	O3'	H3'	126.3°	123.1°
C2'	C3'	O3'	H1	74.2°	61.5°
H2'1	C2'	C3'	O3'	164.1°	37.5°
H2'1	C2'	C3'	H3'	33.0°	160.6°
H2'2	C2'	C3'	O3'	54.7°	85.5°
H2'2	C2'	C3'	H3'	76.4°	37.5°
H3'	C3'	O3'	H1	52.2°	61.7°

Definition date:	2004-12-13
Last modified:	2021-03-13
Release status:	REL
Processing site:	PDBJ
Derived from:	1Y6Q