VIB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CM2	C2A	sing	1.51Å	1.50Å
CM2	HM21	sing	1.09Å	1.11Å
CM2	HM22	sing	1.09Å	1.11Å
CM2	HM23	sing	1.09Å	1.12Å
N4A	C4A	sing	1.39Å	1.41Å
N4A	H4A1	sing	0.97Å	1.02Å
N4A	H4A2	sing	0.97Å	1.02Å
CM4	C4	sing	1.51Å	1.52Å
CM4	HM41	sing	1.09Å	1.11Å
CM4	HM42	sing	1.09Å	1.12Å
CM4	HM43	sing	1.09Å	1.12Å
O1	C7	sing	1.43Å	1.42Å
O1	HO1	sing	0.97Å	0.95Å
C7	C6	sing	1.53Å	1.53Å
C7	HC71	sing	1.09Å	1.12Å
C7	HC72	sing	1.09Å	1.11Å
C6	C5	sing	1.51Å	1.51Å
C6	HC61	sing	1.09Å	1.11Å
C6	HC62	sing	1.09Å	1.12Å
C2	S1	sing	1.74Å	1.78Å	Aromatic
C2	N3	doub	1.31Å	1.26Å	Aromatic
C2	HC2	sing	1.08Å	1.10Å
S1	C5	sing	1.79Å	1.80Å	Aromatic
C5	C4	doub	1.36Å	1.36Å	Aromatic
C4	N3	sing	1.32Å	1.29Å	Aromatic
N3	C7A	sing	1.46Å	1.48Å
C7A	C5A	sing	1.51Å	1.52Å
C7A	H7A1	sing	1.09Å	1.11Å
C7A	H7A2	sing	1.09Å	1.11Å
C4A	N3A	sing	1.33Å	1.40Å	Aromatic
C4A	C5A	doub	1.40Å	1.42Å	Aromatic
N3A	C2A	doub	1.32Å	1.40Å	Aromatic
C2A	N1A	sing	1.32Å	1.40Å	Aromatic
N1A	C6A	doub	1.33Å	1.41Å	Aromatic
C6A	C5A	sing	1.38Å	1.40Å	Aromatic
C6A	H6AC	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2A	CM2	HM21	120.3°	109.5°
C2A	CM2	HM22	108.3°	109.5°
C2A	CM2	HM23	108.3°	109.5°
CM2	C2A	N3A	120.3°	119.1°
CM2	C2A	N1A	120.2°	119.1°
HM21	CM2	HM22	108.4°	109.5°
HM21	CM2	HM23	108.3°	109.5°
HM22	CM2	HM23	101.6°	109.4°
C4A	N4A	H4A1	119.0°	120.0°
C4A	N4A	H4A2	108.8°	120.0°
N4A	C4A	N3A	119.0°	120.5°
N4A	C4A	C5A	121.0°	120.5°
H4A1	N4A	H4A2	108.8°	120.1°
C4	CM4	HM41	123.0°	109.5°
C4	CM4	HM42	107.4°	109.5°
C4	CM4	HM43	107.3°	109.5°
CM4	C4	C5	123.0°	120.8°
CM4	C4	N3	123.9°	120.7°
HM41	CM4	HM42	107.5°	109.5°
HM41	CM4	HM43	107.4°	109.5°
HM42	CM4	HM43	102.3°	109.4°
C7	O1	HO1	107.9°	106.8°
O1	C7	C6	107.9°	109.5°
O1	C7	HC71	112.8°	109.5°
O1	C7	HC72	112.8°	109.5°
C6	C7	HC71	112.8°	109.5°
C6	C7	HC72	112.8°	109.5°
C7	C6	C5	109.5°	109.5°
C7	C6	HC61	112.2°	109.5°
C7	C6	HC62	112.1°	109.5°
HC71	C7	HC72	97.7°	109.5°
C5	C6	HC61	112.2°	109.5°
C5	C6	HC62	112.2°	109.5°
C6	C5	S1	122.9°	129.7°
C6	C5	C4	125.1°	129.7°
HC61	C6	HC62	98.2°	109.5°
S1	C2	N3	115.1°	102.2°
S1	C2	HC2	137.4°	128.9°
C2	S1	C5	83.5°	97.4°
N3	C2	HC2	107.4°	128.9°
C2	N3	C4	116.4°	121.4°
C2	N3	C7A	120.1°	119.3°
S1	C5	C4	111.9°	100.6°
C5	C4	N3	113.1°	118.4°
C4	N3	C7A	123.5°	119.3°
N3	C7A	C5A	123.1°	109.5°
N3	C7A	H7A1	107.4°	109.4°
N3	C7A	H7A2	107.4°	109.5°
C5A	C7A	H7A1	107.4°	109.5°
C5A	C7A	H7A2	107.4°	109.5°
C7A	C5A	C4A	121.5°	120.8°
C7A	C5A	C6A	119.4°	120.8°
H7A1	C7A	H7A2	102.4°	109.5°
N3A	C4A	C5A	120.0°	118.9°
C4A	N3A	C2A	120.7°	120.7°
C4A	C5A	C6A	119.0°	118.3°
N3A	C2A	N1A	119.4°	121.8°
C2A	N1A	C6A	120.5°	121.0°
N1A	C6A	C5A	120.4°	119.2°
N1A	C6A	H6AC	120.1°	120.4°
C5A	C6A	H6AC	119.6°	120.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2A	CM2	HM21	HM22	125.3°	120.0°
C2A	CM2	HM21	HM23	125.2°	120.0°
C2A	CM2	HM22	HM23	113.9°	120.0°
CM2	C2A	N3A	C4A	179.8°	179.7°
CM2	C2A	N3A	N1A	179.9°	179.7°
CM2	C2A	N1A	C6A	179.8°	180.0°
HM21	CM2	HM22	HM23	114.0°	120.0°
HM21	CM2	C2A	N3A	180.0°	90.3°
HM21	CM2	C2A	N1A	0.1°	90.0°
HM22	CM2	C2A	N3A	54.7°	29.7°
HM22	CM2	C2A	N1A	125.3°	150.0°
HM23	CM2	C2A	N3A	54.7°	149.7°
HM23	CM2	C2A	N1A	125.3°	30.0°
C4A	N4A	H4A1	H4A2	125.3°	179.8°
N4A	C4A	C5A	C7A	0.2°	0.0°
N4A	C4A	N3A	C5A	179.8°	179.7°
N4A	C4A	N3A	C2A	179.9°	179.8°
N4A	C4A	C5A	C6A	179.9°	179.9°
H4A1	N4A	C4A	N3A	180.0°	179.8°
H4A1	N4A	C4A	C5A	0.3°	0.1°
H4A2	N4A	C4A	N3A	54.7°	0.4°
H4A2	N4A	C4A	C5A	125.0°	179.9°
C4	CM4	HM41	HM42	125.3°	120.0°
C4	CM4	HM41	HM43	125.2°	120.0°
C4	CM4	HM42	HM43	112.9°	119.9°
CM4	C4	C5	C6	0.3°	0.3°
CM4	C4	N3	C2	179.9°	179.9°
CM4	C4	C5	S1	180.0°	180.0°
CM4	C4	C5	N3	179.8°	179.5°
CM4	C4	N3	C7A	0.2°	0.2°
HM41	CM4	HM42	HM43	113.0°	120.0°
HM41	CM4	C4	C5	180.0°	95.5°
HM41	CM4	C4	N3	0.1°	84.9°
HM42	CM4	C4	C5	54.7°	144.4°
HM42	CM4	C4	N3	125.5°	35.1°
HM43	CM4	C4	C5	54.7°	24.5°
HM43	CM4	C4	N3	125.1°	155.1°
O1	C7	C6	HC71	125.2°	120.0°
O1	C7	C6	HC72	125.3°	120.0°
O1	C7	HC71	HC72	118.7°	120.0°
O1	C7	C6	C5	171.9°	180.0°
O1	C7	C6	HC61	46.5°	60.0°
O1	C7	C6	HC62	62.9°	60.0°
HO1	O1	C7	C6	179.9°	180.0°
HO1	O1	C7	HC71	54.7°	60.0°
HO1	O1	C7	HC72	54.8°	60.0°
C6	C7	HC71	HC72	118.7°	120.0°
C7	C6	C5	HC61	125.3°	120.0°
C7	C6	C5	HC62	125.2°	120.0°
C7	C6	HC61	HC62	118.0°	120.0°
C7	C6	C5	S1	71.6°	90.0°
C7	C6	C5	C4	108.6°	90.3°
HC71	C7	C6	C5	62.9°	60.0°
HC71	C7	C6	HC61	171.7°	180.0°
HC71	C7	C6	HC62	62.3°	60.0°
HC72	C7	C6	C5	46.6°	60.0°
HC72	C7	C6	HC61	78.7°	60.0°
HC72	C7	C6	HC62	171.9°	180.0°
C5	C6	HC61	HC62	118.2°	120.0°
C6	C5	S1	C2	179.7°	180.0°
C6	C5	S1	C4	179.8°	179.7°
C6	C5	C4	N3	179.6°	179.8°
HC61	C6	C5	S1	163.1°	29.9°
HC61	C6	C5	C4	16.6°	149.7°
HC62	C6	C5	S1	53.6°	150.0°
HC62	C6	C5	C4	126.1°	29.7°
S1	C2	N3	HC2	180.0°	179.9°
C2	S1	C5	C4	0.1°	0.2°
S1	C2	N3	C4	0.2°	0.3°
S1	C2	N3	C7A	179.6°	180.0°
N3	C2	S1	C5	0.1°	0.0°
C2	N3	C4	C5	0.3°	0.6°
C2	N3	C4	C7A	179.9°	179.7°
C2	N3	C7A	C5A	9.4°	94.0°
C2	N3	C7A	H7A1	115.9°	146.0°
C2	N3	C7A	H7A2	134.6°	26.0°
HC2	C2	S1	C5	179.9°	179.9°
HC2	C2	N3	C4	179.8°	179.8°
HC2	C2	N3	C7A	0.3°	0.1°
S1	C5	C4	N3	0.2°	0.5°
C5	C4	N3	C7A	179.6°	179.7°
C4	N3	C7A	C5A	170.5°	85.7°
C4	N3	C7A	H7A1	64.3°	34.3°
C4	N3	C7A	H7A2	45.2°	154.3°
N3	C7A	C5A	H7A1	125.2°	120.0°
N3	C7A	C5A	H7A2	125.2°	120.0°
N3	C7A	H7A1	H7A2	112.9°	120.0°
N3	C7A	C5A	C4A	76.1°	85.0°
N3	C7A	C5A	C6A	103.6°	95.0°
C5A	C7A	H7A1	H7A2	112.9°	120.0°
C7A	C5A	C4A	N3A	180.0°	179.7°
C7A	C5A	C4A	C6A	179.7°	179.9°
C7A	C5A	C6A	N1A	180.0°	180.0°
C7A	C5A	C6A	H6AC	0.0°	0.1°
H7A1	C7A	C5A	C4A	158.7°	155.0°
H7A1	C7A	C5A	C6A	21.6°	25.0°
H7A2	C7A	C5A	C4A	49.1°	34.9°
H7A2	C7A	C5A	C6A	131.1°	145.0°
C4A	N3A	C2A	N1A	0.3°	0.6°
N3A	C4A	C5A	C6A	0.3°	0.3°
C5A	C4A	N3A	C2A	0.3°	0.6°
C4A	C5A	C6A	N1A	0.3°	0.0°
C4A	C5A	C6A	H6AC	179.7°	180.0°
N3A	C2A	N1A	C6A	0.2°	0.3°
C2A	N1A	C6A	C5A	0.2°	0.0°
C2A	N1A	C6A	H6AC	179.7°	180.0°
N1A	C6A	C5A	H6AC	180.0°	179.9°

Definition date:	2001-04-17
Last modified:	2020-01-26
Release status:	REL
Processing site:	EBI
Derived from:	1IG3