R79

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3A	C2A	doub	1.31Å	1.34Å
C3A	H3A1	sing	1.08Å	1.10Å
C3A	H3A2	sing	1.08Å	1.10Å
C2A	C1A	sing	1.51Å	1.52Å
C2A	H2A	sing	1.08Å	1.10Å
C1A	N1	sing	1.47Å	1.49Å
C1A	H1A1	sing	1.09Å	1.11Å
C1A	H1A2	sing	1.09Å	1.12Å
N1	C1B	sing	1.47Å	1.49Å
N1	C1E	sing	1.47Å	1.49Å
C1B	C2B	sing	1.53Å	1.56Å
C1B	H1B1	sing	1.09Å	1.12Å
C1B	H1B2	sing	1.09Å	1.12Å
C2B	C3B	sing	1.53Å	1.55Å
C2B	H2B1	sing	1.09Å	1.12Å
C2B	H2B2	sing	1.09Å	1.11Å
C3B	C4B	sing	1.53Å	1.55Å
C3B	H3B1	sing	1.09Å	1.12Å
C3B	H3B2	sing	1.09Å	1.12Å
C4B	C5B	sing	1.53Å	1.55Å
C4B	H4B1	sing	1.09Å	1.12Å
C4B	H4B2	sing	1.09Å	1.11Å
C5B	C6B	sing	1.53Å	1.55Å
C5B	H5B1	sing	1.09Å	1.11Å
C5B	H5B2	sing	1.09Å	1.11Å
C6B	O	sing	1.43Å	1.44Å
C6B	H6B1	sing	1.09Å	1.12Å
C6B	H6B2	sing	1.09Å	1.11Å
O	C6C	sing	1.36Å	1.39Å
C6C	C7C	doub	1.38Å	1.44Å	Aromatic
C6C	C5C	sing	1.39Å	1.40Å	Aromatic
C7C	C7P	sing	1.38Å	1.41Å	Aromatic
C7C	H7C	sing	1.08Å	1.10Å
C7P	S1C	sing	1.77Å	1.77Å	Aromatic
C7P	C3P	doub	1.41Å	1.44Å	Aromatic
S1C	N2C	sing	1.71Å	1.59Å	Aromatic
N2C	C3C	doub	1.31Å	1.36Å	Aromatic
C3C	C3P	sing	1.46Å	1.39Å	Aromatic
C3C	C1D	sing	1.48Å	1.53Å	Aromatic
C3P	C4C	sing	1.41Å	1.41Å	Aromatic
C4C	C5C	doub	1.36Å	1.40Å	Aromatic
C4C	H4C	sing	1.08Å	1.10Å
C5C	H5C	sing	1.08Å	1.10Å
C1D	C6D	doub	1.39Å	1.41Å	Aromatic
C1D	C2D	sing	1.39Å	1.45Å	Aromatic
C6D	C5D	sing	1.38Å	1.44Å	Aromatic
C6D	H6D	sing	1.08Å	1.10Å
C5D	C4D	doub	1.38Å	1.42Å	Aromatic
C5D	H5D	sing	1.08Å	1.10Å
C4D	C3D	sing	1.38Å	1.43Å	Aromatic
C4D	BR27	sing	1.89Å	1.86Å
C3D	C2D	doub	1.38Å	1.45Å	Aromatic
C3D	H3D	sing	1.08Å	1.10Å
C2D	H2D	sing	1.08Å	1.10Å
C1E	H1F1	sing	1.09Å	1.11Å
C1E	H1F2	sing	1.09Å	1.11Å
C1E	H1F3	sing	1.09Å	1.12Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2A	C3A	H3A1	124.8°	120.0°
C2A	C3A	H3A2	117.6°	120.0°
C3A	C2A	C1A	124.8°	120.0°
C3A	C2A	H2A	117.6°	120.0°
H3A1	C3A	H3A2	117.6°	120.0°
C1A	C2A	H2A	117.6°	120.0°
C2A	C1A	N1	114.0°	109.5°
C2A	C1A	H1A1	110.5°	109.5°
C2A	C1A	H1A2	110.6°	109.4°
N1	C1A	H1A1	110.6°	109.5°
N1	C1A	H1A2	110.5°	109.5°
C1A	N1	C1B	112.7°	106.7°
C1A	N1	C1E	110.7°	106.7°
H1A1	C1A	H1A2	99.7°	109.5°
C1B	N1	C1E	108.9°	106.7°
N1	C1B	C2B	114.7°	109.5°
N1	C1B	H1B1	110.3°	109.4°
N1	C1B	H1B2	110.3°	109.5°
N1	C1E	H1F1	110.7°	109.5°
N1	C1E	H1F2	111.8°	109.5°
N1	C1E	H1F3	111.8°	109.5°
C2B	C1B	H1B1	110.3°	109.5°
C2B	C1B	H1B2	110.3°	109.5°
C1B	C2B	C3B	111.5°	109.5°
C1B	C2B	H2B1	111.4°	109.4°
C1B	C2B	H2B2	111.4°	109.5°
H1B1	C1B	H1B2	100.0°	109.5°
C3B	C2B	H2B1	111.4°	109.5°
C3B	C2B	H2B2	111.4°	109.4°
C2B	C3B	C4B	111.0°	109.5°
C2B	C3B	H3B1	111.6°	109.5°
C2B	C3B	H3B2	111.7°	109.4°
H2B1	C2B	H2B2	98.9°	109.5°
C4B	C3B	H3B1	111.7°	109.5°
C4B	C3B	H3B2	111.7°	109.5°
C3B	C4B	C5B	111.3°	109.5°
C3B	C4B	H4B1	111.5°	109.4°
C3B	C4B	H4B2	111.6°	109.5°
H3B1	C3B	H3B2	98.7°	109.4°
C5B	C4B	H4B1	111.5°	109.5°
C5B	C4B	H4B2	111.5°	109.5°
C4B	C5B	C6B	111.2°	109.5°
C4B	C5B	H5B1	111.6°	109.5°
C4B	C5B	H5B2	111.6°	109.5°
H4B1	C4B	H4B2	98.8°	109.4°
C6B	C5B	H5B1	111.6°	109.5°
C6B	C5B	H5B2	111.5°	109.5°
C5B	C6B	O	109.4°	109.5°
C5B	C6B	H6B1	112.2°	109.5°
C5B	C6B	H6B2	112.2°	109.5°
H5B1	C5B	H5B2	98.8°	109.4°
O	C6B	H6B1	112.2°	109.5°
O	C6B	H6B2	112.2°	109.5°
C6B	O	C6C	114.7°	106.8°
H6B1	C6B	H6B2	98.2°	109.4°
O	C6C	C7C	121.2°	120.2°
O	C6C	C5C	117.8°	120.2°
C7C	C6C	C5C	120.9°	119.6°
C6C	C7C	C7P	117.4°	119.3°
C6C	C7C	H7C	121.3°	120.4°
C6C	C5C	C4C	121.6°	121.4°
C6C	C5C	H5C	119.2°	119.4°
C7P	C7C	H7C	121.3°	120.3°
C7C	C7P	S1C	128.4°	135.1°
C7C	C7P	C3P	120.7°	122.0°
S1C	C7P	C3P	110.9°	102.9°
C7P	S1C	N2C	88.8°	99.5°
C7P	C3P	C3C	109.2°	112.8°
C7P	C3P	C4C	120.4°	117.1°
S1C	N2C	C3C	120.1°	105.2°
N2C	C3C	C3P	111.0°	119.6°
N2C	C3C	C1D	119.3°	120.2°
C3P	C3C	C1D	129.7°	120.2°
C3C	C3P	C4C	130.4°	130.1°
C3C	C1D	C6D	117.8°	120.1°
C3C	C1D	C2D	123.2°	120.2°
C3P	C4C	C5C	119.0°	120.6°
C3P	C4C	H4C	120.5°	119.7°
C5C	C4C	H4C	120.6°	119.7°
C4C	C5C	H5C	119.2°	119.2°
C6D	C1D	C2D	118.9°	119.7°
C1D	C6D	C5D	120.7°	119.9°
C1D	C6D	H6D	119.7°	120.0°
C1D	C2D	C3D	120.0°	119.9°
C1D	C2D	H2D	120.0°	120.0°
C5D	C6D	H6D	119.6°	120.1°
C6D	C5D	C4D	121.1°	120.1°
C6D	C5D	H5D	119.4°	120.0°
C4D	C5D	H5D	119.5°	119.9°
C5D	C4D	C3D	119.0°	120.2°
C5D	C4D	BR27	119.4°	119.9°
C3D	C4D	BR27	121.6°	119.8°
C4D	C3D	C2D	120.2°	120.1°
C4D	C3D	H3D	119.9°	120.0°
C2D	C3D	H3D	119.9°	119.9°
C3D	C2D	H2D	120.0°	120.0°
H1F1	C1E	H1F2	111.8°	109.5°
H1F1	C1E	H1F3	111.8°	109.5°
H1F2	C1E	H1F3	98.6°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2A	C3A	H3A1	H3A2	180.0°	180.0°
C3A	C2A	C1A	H2A	180.0°	179.9°
C3A	C2A	C1A	N1	24.0°	120.0°
C3A	C2A	C1A	H1A1	101.3°	0.0°
C3A	C2A	C1A	H1A2	149.2°	120.0°
H3A1	C3A	C2A	C1A	180.0°	180.0°
H3A1	C3A	C2A	H2A	0.0°	0.0°
H3A2	C3A	C2A	C1A	0.0°	0.0°
H3A2	C3A	C2A	H2A	180.0°	180.0°
C2A	C1A	N1	H1A1	125.3°	120.0°
C2A	C1A	N1	H1A2	125.3°	120.0°
C2A	C1A	H1A1	H1A2	116.4°	120.0°
C2A	C1A	N1	C1B	110.2°	180.0°
C2A	C1A	N1	C1E	127.5°	66.2°
H2A	C2A	C1A	N1	156.1°	60.0°
H2A	C2A	C1A	H1A1	78.7°	179.9°
H2A	C2A	C1A	H1A2	30.8°	60.0°
N1	C1A	H1A1	H1A2	116.4°	120.0°
C1A	N1	C1B	C1E	123.2°	113.8°
C1A	N1	C1B	C2B	107.6°	180.0°
C1A	N1	C1B	H1B1	17.7°	60.0°
C1A	N1	C1B	H1B2	127.1°	59.9°
C1A	N1	C1E	H1F1	180.0°	66.3°
C1A	N1	C1E	H1F2	54.7°	53.8°
C1A	N1	C1E	H1F3	54.8°	173.8°
H1A1	C1A	N1	C1B	15.1°	59.9°
H1A1	C1A	N1	C1E	107.2°	173.7°
H1A2	C1A	N1	C1B	124.5°	60.1°
H1A2	C1A	N1	C1E	2.3°	53.7°
N1	C1B	C2B	H1B1	125.2°	119.9°
N1	C1B	C2B	H1B2	125.3°	120.1°
N1	C1B	H1B1	H1B2	116.1°	120.0°
N1	C1B	C2B	C3B	109.2°	179.9°
N1	C1B	C2B	H2B1	16.0°	60.0°
N1	C1B	C2B	H2B2	125.5°	60.0°
C1B	N1	C1E	H1F1	55.6°	179.9°
C1B	N1	C1E	H1F2	69.7°	60.0°
C1B	N1	C1E	H1F3	179.2°	59.9°
C1E	N1	C1B	C2B	129.2°	66.1°
C1E	N1	C1B	H1B1	105.5°	53.8°
C1E	N1	C1B	H1B2	3.9°	173.8°
N1	C1E	H1F1	H1F2	125.3°	120.0°
N1	C1E	H1F1	H1F3	125.3°	120.0°
N1	C1E	H1F2	H1F3	117.7°	120.0°
C2B	C1B	H1B1	H1B2	116.1°	120.1°
C1B	C2B	C3B	H2B1	125.3°	120.0°
C1B	C2B	C3B	H2B2	125.3°	120.0°
C1B	C2B	H2B1	H2B2	117.3°	120.0°
C1B	C2B	C3B	C4B	100.6°	180.0°
C1B	C2B	C3B	H3B1	24.7°	60.0°
C1B	C2B	C3B	H3B2	134.2°	60.0°
H1B1	C1B	C2B	C3B	125.5°	60.1°
H1B1	C1B	C2B	H2B1	109.2°	179.9°
H1B1	C1B	C2B	H2B2	0.2°	59.9°
H1B2	C1B	C2B	C3B	16.1°	60.0°
H1B2	C1B	C2B	H2B1	141.3°	60.0°
H1B2	C1B	C2B	H2B2	109.2°	180.0°
C3B	C2B	H2B1	H2B2	117.3°	120.0°
C2B	C3B	C4B	H3B1	125.3°	120.0°
C2B	C3B	C4B	H3B2	125.3°	120.0°
C2B	C3B	H3B1	H3B2	117.6°	119.9°
C2B	C3B	C4B	C5B	100.2°	180.0°
C2B	C3B	C4B	H4B1	25.0°	60.0°
C2B	C3B	C4B	H4B2	134.5°	60.0°
H2B1	C2B	C3B	C4B	134.2°	60.0°
H2B1	C2B	C3B	H3B1	100.6°	180.0°
H2B1	C2B	C3B	H3B2	8.9°	60.0°
H2B2	C2B	C3B	C4B	24.7°	60.0°
H2B2	C2B	C3B	H3B1	150.0°	60.1°
H2B2	C2B	C3B	H3B2	100.6°	180.0°
C4B	C3B	H3B1	H3B2	117.6°	120.0°
C3B	C4B	C5B	H4B1	125.3°	120.0°
C3B	C4B	C5B	H4B2	125.3°	120.1°
C3B	C4B	H4B1	H4B2	117.5°	120.0°
C3B	C4B	C5B	C6B	89.9°	180.0°
C3B	C4B	C5B	H5B1	35.3°	60.0°
C3B	C4B	C5B	H5B2	144.8°	60.0°
H3B1	C3B	C4B	C5B	134.5°	60.0°
H3B1	C3B	C4B	H4B1	100.2°	180.0°
H3B1	C3B	C4B	H4B2	9.2°	60.1°
H3B2	C3B	C4B	C5B	25.0°	60.0°
H3B2	C3B	C4B	H4B1	150.3°	60.0°
H3B2	C3B	C4B	H4B2	100.2°	179.9°
C5B	C4B	H4B1	H4B2	117.4°	120.0°
C4B	C5B	C6B	H5B1	125.3°	120.0°
C4B	C5B	C6B	H5B2	125.3°	120.1°
C4B	C5B	H5B1	H5B2	117.5°	120.0°
C4B	C5B	C6B	O	74.7°	180.0°
C4B	C5B	C6B	H6B1	50.6°	60.0°
C4B	C5B	C6B	H6B2	160.1°	60.0°
H4B1	C4B	C5B	C6B	144.8°	60.0°
H4B1	C4B	C5B	H5B1	89.9°	180.0°
H4B1	C4B	C5B	H5B2	19.6°	60.0°
H4B2	C4B	C5B	C6B	35.3°	59.9°
H4B2	C4B	C5B	H5B1	160.6°	60.0°
H4B2	C4B	C5B	H5B2	89.9°	180.0°
C6B	C5B	H5B1	H5B2	117.4°	120.0°
C5B	C6B	O	H6B1	125.3°	120.0°
C5B	C6B	O	H6B2	125.2°	120.0°
C5B	C6B	H6B1	H6B2	118.2°	120.0°
C5B	C6B	O	C6C	177.7°	180.0°
H5B1	C5B	C6B	O	160.0°	60.0°
H5B1	C5B	C6B	H6B1	74.7°	180.0°
H5B1	C5B	C6B	H6B2	34.8°	60.0°
H5B2	C5B	C6B	O	50.6°	60.0°
H5B2	C5B	C6B	H6B1	175.8°	60.1°
H5B2	C5B	C6B	H6B2	74.7°	180.0°
O	C6B	H6B1	H6B2	118.1°	120.0°
C6B	O	C6C	C7C	77.4°	179.8°
C6B	O	C6C	C5C	102.6°	0.1°
H6B1	C6B	O	C6C	57.0°	60.0°
H6B2	C6B	O	C6C	52.5°	60.0°
O	C6C	C7C	C5C	180.0°	179.8°
O	C6C	C7C	C7P	179.7°	179.7°
O	C6C	C7C	H7C	0.3°	0.2°
O	C6C	C5C	C4C	179.7°	180.0°
O	C6C	C5C	H5C	0.3°	0.1°
C6C	C7C	C7P	H7C	180.0°	179.5°
C6C	C7C	C7P	S1C	179.9°	179.9°
C6C	C7C	C7P	C3P	0.1°	0.6°
C7C	C6C	C5C	C4C	0.2°	0.2°
C7C	C6C	C5C	H5C	179.8°	179.7°
C5C	C6C	C7C	C7P	0.3°	0.5°
C5C	C6C	C7C	H7C	179.7°	180.0°
C6C	C5C	C4C	C3P	0.0°	0.1°
C6C	C5C	C4C	H5C	180.0°	179.9°
C6C	C5C	C4C	H4C	180.0°	180.0°
C7C	C7P	S1C	C3P	180.0°	179.6°
C7C	C7P	S1C	N2C	179.7°	179.6°
C7C	C7P	C3P	C3C	179.7°	179.7°
C7C	C7P	C3P	C4C	0.1°	0.3°
H7C	C7C	C7P	S1C	0.1°	0.4°
H7C	C7C	C7P	C3P	179.9°	179.9°
C7P	S1C	N2C	C3C	0.2°	0.0°
S1C	C7P	C3P	C3C	0.3°	0.0°
S1C	C7P	C3P	C4C	179.9°	180.0°
C3P	C7P	S1C	N2C	0.3°	0.0°
C7P	C3P	C3C	N2C	0.1°	0.0°
C7P	C3P	C3C	C4C	179.8°	180.0°
C7P	C3P	C3C	C1D	179.7°	179.9°
C7P	C3P	C4C	C5C	0.2°	0.0°
C7P	C3P	C4C	H4C	179.8°	180.0°
S1C	N2C	C3C	C3P	0.1°	0.0°
S1C	N2C	C3C	C1D	179.9°	179.9°
N2C	C3C	C3P	C1D	179.8°	179.9°
N2C	C3C	C3P	C4C	179.9°	180.0°
N2C	C3C	C1D	C6D	63.2°	40.0°
N2C	C3C	C1D	C2D	116.2°	139.7°
C3C	C3P	C4C	C5C	179.6°	180.0°
C3C	C3P	C4C	H4C	0.4°	0.1°
C3P	C3C	C1D	C6D	116.6°	140.1°
C3P	C3C	C1D	C2D	64.0°	40.2°
C1D	C3C	C3P	C4C	0.1°	0.1°
C3C	C1D	C6D	C2D	179.5°	179.7°
C3C	C1D	C6D	C5D	179.5°	180.0°
C3C	C1D	C6D	H6D	0.5°	0.1°
C3C	C1D	C2D	C3D	179.5°	179.7°
C3C	C1D	C2D	H2D	0.6°	0.2°
C3P	C4C	C5C	H4C	180.0°	179.9°
C3P	C4C	C5C	H5C	180.0°	180.0°
H4C	C4C	C5C	H5C	0.0°	0.1°
C1D	C6D	C5D	H6D	180.0°	179.9°
C1D	C6D	C5D	C4D	0.0°	0.0°
C1D	C6D	C5D	H5D	180.0°	180.0°
C6D	C1D	C2D	C3D	0.0°	0.6°
C6D	C1D	C2D	H2D	180.0°	179.9°
C2D	C1D	C6D	C5D	0.0°	0.3°
C2D	C1D	C6D	H6D	180.0°	179.8°
C1D	C2D	C3D	C4D	0.1°	0.5°
C1D	C2D	C3D	H2D	180.0°	179.5°
C1D	C2D	C3D	H3D	179.9°	179.8°
C6D	C5D	C4D	H5D	180.0°	180.0°
C6D	C5D	C4D	C3D	0.0°	0.0°
C6D	C5D	C4D	BR27	179.3°	180.0°
H6D	C6D	C5D	C4D	180.0°	179.9°
H6D	C6D	C5D	H5D	0.1°	0.1°
C5D	C4D	C3D	BR27	179.4°	180.0°
C5D	C4D	C3D	C2D	0.1°	0.3°
C5D	C4D	C3D	H3D	179.9°	179.9°
H5D	C5D	C4D	C3D	179.9°	180.0°
H5D	C5D	C4D	BR27	0.7°	0.0°
C4D	C3D	C2D	H3D	180.0°	179.7°
C4D	C3D	C2D	H2D	179.9°	179.9°
BR27	C4D	C3D	C2D	179.3°	179.7°
BR27	C4D	C3D	H3D	0.7°	0.0°
H3D	C3D	C2D	H2D	0.1°	0.3°
H1F1	C1E	H1F2	H1F3	117.7°	120.0°

Definition date:	2002-08-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1H3C