MYB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C6	sing	1.47Å	1.47Å
C7	C6	sing	1.53Å	1.52Å
C7	O4	sing	1.43Å	1.44Å
C6	C8	sing	1.53Å	1.55Å
C13	C14	sing	1.53Å	1.52Å
C13	C12	sing	1.51Å	1.52Å
C8	OAJ	sing	1.43Å	1.43Å
C8	CBN	sing	1.53Å	1.52Å
C12	C11	doub	1.31Å	1.54Å
C11	C10	sing	1.51Å	1.52Å
C10	CBN	sing	1.53Å	1.54Å
O5	CBN	sing	1.43Å	1.44Å
C14	C15	sing	1.53Å	52.97Å
C15	C16	sing	1.53Å	0.00Å
C16	C17	sing	1.53Å	0.00Å
C17	C18	sing	1.53Å	0.00Å
C18	C19	sing	1.51Å	0.00Å
C19	C20	sing	1.51Å	0.00Å
C19	O19	doub	1.21Å	0.00Å
C20	C21	sing	1.53Å	0.00Å
C21	C22	sing	1.53Å	0.00Å
C22	C23	sing	1.53Å	0.00Å
C23	C24	sing	1.53Å	0.00Å
C24	C25	sing	1.53Å	0.00Å
N2	HN1	sing	1.01Å	1.00Å
N2	HN2	sing	1.01Å	1.00Å
C6	H6	sing	1.09Å	1.10Å
C7	H71C	sing	1.09Å	1.10Å
C7	H72C	sing	1.09Å	1.10Å
O4	H4	sing	0.97Å	0.95Å
C8	H8	sing	1.09Å	1.10Å
C13	H131	sing	1.09Å	1.10Å
C13	H132	sing	1.09Å	1.10Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
OAJ	HAJ	sing	0.97Å	0.95Å
CBN	HBN	sing	1.09Å	1.10Å
C11	H11	sing	1.08Å	1.08Å
C10	H101	sing	1.09Å	1.10Å
C10	H102	sing	1.09Å	1.10Å
O5	H5	sing	0.97Å	0.95Å
C15	H151	sing	1.09Å	0.00Å
C15	H152	sing	1.09Å	0.00Å
C16	H161	sing	1.09Å	0.00Å
C16	H162	sing	1.09Å	0.00Å
C17	H171	sing	1.09Å	0.00Å
C17	H172	sing	1.09Å	0.00Å
C18	H181	sing	1.09Å	0.00Å
C18	H182	sing	1.09Å	0.00Å
C20	H201	sing	1.09Å	0.00Å
C20	H202	sing	1.09Å	0.00Å
C21	H211	sing	1.09Å	0.00Å
C21	H212	sing	1.09Å	0.00Å
C22	H221	sing	1.09Å	0.00Å
C22	H222	sing	1.09Å	0.00Å
C23	H231	sing	1.09Å	0.00Å
C23	H232	sing	1.09Å	0.00Å
C24	H241	sing	1.09Å	0.00Å
C24	H242	sing	1.09Å	0.00Å
C25	H251	sing	1.09Å	0.00Å
C25	H252	sing	1.09Å	0.00Å
C25	H253	sing	1.09Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C6	C7	108.0°	109.5°
N2	C6	C8	115.8°	109.5°
C6	N2	HN1	109.5°	111.0°
C6	N2	HN2	109.5°	111.0°
N2	C6	H6	109.7°	109.5°
C6	C7	O4	108.2°	109.5°
C7	C6	C8	105.1°	109.5°
C7	C6	H6	109.2°	109.5°
C6	C7	H71C	109.8°	109.4°
C6	C7	H72C	109.8°	109.4°
O4	C7	H71C	109.8°	109.5°
O4	C7	H72C	109.8°	109.5°
C7	O4	H4	109.5°	114.0°
C6	C8	OAJ	111.9°	109.5°
C6	C8	CBN	116.1°	109.5°
C8	C6	H6	108.8°	109.4°
C6	C8	H8	105.8°	109.4°
C14	C13	C12	113.5°	109.5°
C13	C14	C15	121.7°	109.5°
C14	C13	H131	108.5°	109.5°
C14	C13	H132	108.4°	109.5°
C13	C14	H141	106.3°	109.4°
C13	C14	H142	106.4°	109.4°
C13	C12	C11	114.6°	120.0°
C12	C13	H131	108.4°	109.5°
C12	C13	H132	108.5°	109.4°
C13	C12	H12	122.7°	120.0°
OAJ	C8	CBN	109.2°	109.5°
OAJ	C8	H8	107.1°	109.4°
C8	OAJ	HAJ	109.5°	113.9°
C8	CBN	C10	105.8°	109.5°
C8	CBN	O5	110.2°	109.4°
CBN	C8	H8	106.1°	109.5°
C8	CBN	HBN	109.3°	109.5°
C12	C11	C10	106.2°	120.0°
C11	C12	H12	122.7°	120.0°
C12	C11	H11	126.9°	120.0°
C11	C10	CBN	117.5°	109.5°
C10	C11	H11	126.9°	120.0°
C11	C10	H101	107.4°	109.5°
C11	C10	H102	107.4°	109.4°
C10	CBN	O5	112.2°	109.5°
C10	CBN	HBN	109.0°	109.5°
CBN	C10	H101	107.4°	109.5°
CBN	C10	H102	107.4°	109.5°
O5	CBN	HBN	110.4°	109.5°
CBN	O5	H5	109.5°	114.0°
C14	C15	C16	90.0°	109.4°
C15	C14	H141	106.3°	109.5°
C15	C14	H142	106.3°	109.5°
C14	C15	H151	90.0°	109.5°
C14	C15	H152	90.0°	109.5°
C15	C16	C17	90.0°	109.4°
C16	C15	H151	90.0°	109.5°
C16	C15	H152	90.0°	109.5°
C15	C16	H161	90.0°	109.5°
C15	C16	H162	90.0°	109.5°
C16	C17	C18	90.0°	109.5°
C17	C16	H161	90.0°	109.5°
C17	C16	H162	90.0°	109.5°
C16	C17	H171	90.0°	109.5°
C16	C17	H172	90.0°	109.5°
C17	C18	C19	90.0°	109.5°
C18	C17	H171	90.0°	109.5°
C18	C17	H172	90.0°	109.5°
C17	C18	H181	90.0°	109.5°
C17	C18	H182	90.0°	109.4°
C18	C19	C20	90.0°	120.0°
C18	C19	O19	90.0°	120.0°
C19	C18	H181	90.0°	109.5°
C19	C18	H182	90.0°	109.5°
C20	C19	O19	90.0°	120.1°
C19	C20	C21	90.0°	109.5°
C19	C20	H201	90.0°	109.6°
C19	C20	H202	90.0°	109.5°
C20	C21	C22	90.0°	109.5°
C21	C20	H201	90.0°	109.5°
C21	C20	H202	90.0°	109.4°
C20	C21	H211	90.0°	109.5°
C20	C21	H212	90.0°	109.4°
C21	C22	C23	90.0°	109.5°
C22	C21	H211	90.0°	109.5°
C22	C21	H212	90.0°	109.5°
C21	C22	H221	90.0°	109.5°
C21	C22	H222	90.0°	109.4°
C22	C23	C24	90.0°	109.5°
C23	C22	H221	90.0°	109.5°
C23	C22	H222	90.0°	109.5°
C22	C23	H231	90.0°	109.5°
C22	C23	H232	90.0°	109.5°
C23	C24	C25	90.0°	109.5°
C24	C23	H231	90.0°	109.5°
C24	C23	H232	90.0°	109.4°
C23	C24	H241	90.0°	109.5°
C23	C24	H242	90.0°	109.4°
C25	C24	H241	90.0°	109.5°
C25	C24	H242	90.0°	109.5°
C24	C25	H251	90.0°	109.5°
C24	C25	H252	90.0°	109.5°
C24	C25	H253	90.0°	109.5°
HN1	N2	HN2	109.5°	111.0°
H71C	C7	H72C	109.5°	109.5°
H131	C13	H132	109.5°	109.5°
H141	C14	H142	109.4°	109.5°
H101	C10	H102	109.5°	109.5°
H151	C15	H152	90.0°	109.5°
H161	C16	H162	90.0°	109.5°
H171	C17	H172	90.0°	109.5°
H181	C18	H182	90.0°	109.5°
H201	C20	H202	90.0°	109.5°
H211	C21	H212	90.0°	109.4°
H221	C22	H222	90.0°	109.5°
H231	C23	H232	90.0°	109.4°
H241	C24	H242	90.0°	109.5°
H251	C25	H252	90.0°	109.4°
H251	C25	H253	90.0°	109.4°
H252	C25	H253	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C6	C7	C8	124.1°	120.1°
N2	C6	C7	H6	119.3°	120.0°
N2	C6	C7	O4	78.3°	65.0°
N2	C6	C8	H6	124.1°	120.0°
N2	C6	C8	OAJ	27.0°	54.2°
N2	C6	C8	CBN	99.3°	174.3°
C6	N2	HN1	HN2	120.0°	123.9°
N2	C6	C7	H71C	161.9°	55.0°
N2	C6	C7	H72C	41.5°	175.0°
N2	C6	C8	H8	143.4°	65.7°
C6	C7	O4	H71C	119.8°	120.0°
C6	C7	O4	H72C	119.8°	120.0°
C7	C6	C8	H6	116.8°	120.0°
C7	C6	C8	OAJ	92.0°	174.2°
C7	C6	C8	CBN	141.7°	65.7°
C7	C6	N2	HN1	180.0°	176.5°
C7	C6	N2	HN2	60.0°	59.5°
C6	C7	H71C	H72C	120.6°	120.0°
C6	C7	O4	H4	180.0°	180.0°
C7	C6	C8	H8	24.3°	54.3°
O4	C7	C6	C8	45.8°	174.9°
O4	C7	C6	H6	162.4°	55.0°
O4	C7	H71C	H72C	120.6°	120.0°
C6	C8	OAJ	CBN	130.0°	120.1°
C6	C8	OAJ	H8	115.5°	119.9°
C6	C8	CBN	H8	117.2°	120.0°
C6	C8	CBN	C10	156.8°	177.5°
C6	C8	CBN	O5	81.8°	57.5°
C8	C6	N2	HN1	62.6°	63.5°
C8	C6	N2	HN2	57.4°	60.5°
C8	C6	C7	H71C	74.0°	65.1°
C8	C6	C7	H72C	165.6°	55.0°
C6	C8	OAJ	HAJ	180.0°	60.0°
C6	C8	CBN	HBN	39.6°	62.5°
C14	C13	C12	H131	120.6°	120.0°
C14	C13	C12	H132	120.6°	120.0°
C14	C13	C12	C11	140.7°	125.0°
C13	C14	C15	H141	121.7°	119.9°
C13	C14	C15	H142	121.7°	120.0°
C13	C14	C15	C16	90.0°	180.0°
C14	C13	H131	H132	118.2°	120.0°
C13	C14	H141	H142	114.5°	119.9°
C14	C13	C12	H12	39.3°	54.9°
C13	C14	C15	H151	90.0°	60.0°
C13	C14	C15	H152	90.0°	60.0°
C13	C12	C11	H12	180.0°	179.9°
C13	C12	C11	C10	172.7°	180.0°
C12	C13	C14	C15	46.3°	180.0°
C12	C13	H131	H132	118.2°	119.9°
C12	C13	C14	H141	75.5°	60.0°
C12	C13	C14	H142	168.0°	60.0°
C13	C12	C11	H11	7.3°	0.0°
OAJ	C8	CBN	H8	115.2°	120.0°
OAJ	C8	CBN	C10	75.6°	57.4°
OAJ	C8	CBN	O5	45.8°	62.6°
OAJ	C8	C6	H6	151.2°	65.8°
OAJ	C8	CBN	HBN	167.2°	177.5°
C8	CBN	C10	C11	169.5°	175.0°
C8	CBN	C10	O5	120.2°	120.0°
C8	CBN	C10	HBN	117.3°	120.0°
C8	CBN	O5	HBN	120.8°	120.0°
CBN	C8	C6	H6	24.9°	54.3°
CBN	C8	OAJ	HAJ	50.1°	60.0°
C8	CBN	C10	H101	69.3°	65.0°
C8	CBN	C10	H102	48.4°	55.0°
C8	CBN	O5	H5	180.0°	60.0°
C12	C11	C10	H11	180.0°	180.0°
C12	C11	C10	CBN	174.5°	125.0°
C11	C12	C13	H131	98.8°	5.0°
C11	C12	C13	H132	20.1°	115.0°
C12	C11	C10	H101	64.4°	115.0°
C12	C11	C10	H102	53.3°	5.0°
C11	C10	CBN	H101	121.1°	120.0°
C11	C10	CBN	H102	121.2°	120.0°
C11	C10	CBN	O5	70.3°	65.0°
C10	C11	C12	H12	7.3°	0.0°
C11	C10	CBN	HBN	52.2°	55.0°
C11	C10	H101	H102	116.3°	120.0°
C10	CBN	O5	HBN	121.7°	120.0°
C10	CBN	C8	H8	39.5°	62.6°
CBN	C10	C11	H11	5.5°	55.0°
CBN	C10	H101	H102	116.4°	120.1°
C10	CBN	O5	H5	62.5°	59.9°
O5	CBN	C8	H8	161.0°	177.5°
O5	CBN	C10	H101	50.8°	55.0°
O5	CBN	C10	H102	168.5°	175.0°
C14	C15	C16	H151	90.0°	120.0°
C14	C15	C16	H152	90.0°	120.0°
C14	C15	C16	C17	90.0°	180.0°
C15	C14	C13	H131	74.3°	60.0°
C15	C14	C13	H132	166.9°	60.0°
C15	C14	H141	H142	114.5°	120.1°
C14	C15	H151	H152	90.0°	120.0°
C14	C15	C16	H161	90.0°	60.0°
C14	C15	C16	H162	90.0°	60.0°
C15	C16	C17	H161	90.0°	120.0°
C15	C16	C17	H162	90.0°	120.0°
C15	C16	C17	C18	90.0°	180.0°
C16	C15	C14	H141	90.0°	60.0°
C16	C15	C14	H142	90.0°	60.0°
C16	C15	H151	H152	90.0°	120.0°
C15	C16	H161	H162	90.0°	120.0°
C15	C16	C17	H171	90.0°	60.0°
C15	C16	C17	H172	90.0°	60.0°
C16	C17	C18	H171	90.0°	120.0°
C16	C17	C18	H172	90.0°	120.0°
C16	C17	C18	C19	90.0°	180.0°
C17	C16	C15	H151	90.0°	60.0°
C17	C16	C15	H152	90.0°	60.0°
C17	C16	H161	H162	90.0°	120.0°
C16	C17	H171	H172	90.0°	120.0°
C16	C17	C18	H181	90.0°	60.0°
C16	C17	C18	H182	90.0°	60.0°
C17	C18	C19	H181	90.0°	120.0°
C17	C18	C19	H182	90.0°	120.0°
C17	C18	C19	C20	90.0°	180.0°
C17	C18	C19	O19	90.0°	0.0°
C18	C17	C16	H161	90.0°	60.0°
C18	C17	C16	H162	90.0°	60.0°
C18	C17	H171	H172	90.0°	120.0°
C17	C18	H181	H182	90.0°	119.9°
C18	C19	C20	O19	90.0°	179.9°
C18	C19	C20	C21	90.0°	180.0°
C19	C18	C17	H171	90.0°	60.0°
C19	C18	C17	H172	90.0°	60.0°
C19	C18	H181	H182	90.0°	120.0°
C18	C19	C20	H201	90.0°	60.0°
C18	C19	C20	H202	90.0°	60.1°
C19	C20	C21	H201	90.0°	120.1°
C19	C20	C21	H202	90.0°	119.9°
C19	C20	C21	C22	90.0°	180.0°
C20	C19	C18	H181	90.0°	59.9°
C20	C19	C18	H182	90.0°	60.1°
C19	C20	H201	H202	90.0°	120.0°
C19	C20	C21	H211	90.0°	59.9°
C19	C20	C21	H212	90.0°	60.0°
O19	C19	C20	C21	90.0°	0.1°
O19	C19	C18	H181	90.0°	120.0°
O19	C19	C18	H182	90.0°	120.0°
O19	C19	C20	H201	90.0°	120.0°
O19	C19	C20	H202	90.0°	120.0°
C20	C21	C22	H211	90.0°	120.0°
C20	C21	C22	H212	90.0°	120.0°
C20	C21	C22	C23	90.0°	180.0°
C21	C20	H201	H202	90.0°	119.9°
C20	C21	H211	H212	90.0°	119.9°
C20	C21	C22	H221	90.0°	59.9°
C20	C21	C22	H222	90.0°	60.1°
C21	C22	C23	H221	90.0°	120.0°
C21	C22	C23	H222	90.0°	119.9°
C21	C22	C23	C24	90.0°	180.0°
C22	C21	C20	H201	90.0°	59.9°
C22	C21	C20	H202	90.0°	60.0°
C22	C21	H211	H212	90.0°	120.0°
C21	C22	H221	H222	90.0°	119.9°
C21	C22	C23	H231	90.0°	60.0°
C21	C22	C23	H232	90.0°	60.0°
C22	C23	C24	H231	90.0°	120.1°
C22	C23	C24	H232	90.0°	120.0°
C22	C23	C24	C25	90.0°	NaN°
C23	C22	C21	H211	90.0°	60.0°
C23	C22	C21	H212	90.0°	60.0°
C23	C22	H221	H222	90.0°	120.0°
C22	C23	H231	H232	90.0°	120.0°
C22	C23	C24	H241	90.0°	59.9°
C22	C23	C24	H242	90.0°	60.0°
C23	C24	C25	H241	90.0°	120.0°
C23	C24	C25	H242	90.0°	119.9°
C24	C23	C22	H221	90.0°	60.0°
C24	C23	C22	H222	90.0°	60.1°
C24	C23	H231	H232	90.0°	119.9°
C23	C24	H241	H242	90.0°	119.9°
C23	C24	C25	H251	90.0°	60.0°
C23	C24	C25	H252	90.0°	60.0°
C23	C24	C25	H253	90.0°	180.0°
C25	C24	C23	H231	90.0°	59.9°
C25	C24	C23	H232	90.0°	60.0°
C25	C24	H241	H242	90.0°	120.0°
C24	C25	H251	H252	90.0°	120.0°
C24	C25	H251	H253	90.0°	120.0°
C24	C25	H252	H253	90.0°	120.0°
HN1	N2	C6	H6	61.1°	56.5°
HN2	N2	C6	H6	178.9°	179.5°
H6	C6	C7	H71C	42.6°	175.0°
H6	C6	C7	H72C	77.8°	65.0°
H6	C6	C8	H8	92.5°	174.3°
H71C	C7	O4	H4	60.2°	60.1°
H72C	C7	O4	H4	60.2°	60.0°
H8	C8	OAJ	HAJ	64.5°	180.0°
H8	C8	CBN	HBN	77.6°	57.5°
H131	C13	C14	H141	164.0°	60.0°
H131	C13	C14	H142	47.4°	180.0°
H131	C13	C12	H12	81.2°	174.9°
H132	C13	C14	H141	45.1°	180.0°
H132	C13	C14	H142	71.4°	60.0°
H132	C13	C12	H12	159.9°	65.1°
H141	C14	C15	H151	90.0°	179.9°
H141	C14	C15	H152	90.0°	59.9°
H142	C14	C15	H151	90.0°	60.0°
H142	C14	C15	H152	90.0°	180.0°
H12	C12	C11	H11	172.7°	179.9°
HBN	CBN	C10	H101	173.3°	175.0°
HBN	CBN	C10	H102	69.0°	65.0°
HBN	CBN	O5	H5	59.2°	180.0°
H11	C11	C10	H101	115.6°	65.0°
H11	C11	C10	H102	126.7°	175.0°
H151	C15	C16	H161	90.0°	180.0°
H151	C15	C16	H162	90.0°	60.0°
H152	C15	C16	H161	90.0°	59.9°
H152	C15	C16	H162	90.0°	180.0°
H161	C16	C17	H171	90.0°	NaN°
H161	C16	C17	H172	90.0°	59.9°
H162	C16	C17	H171	90.0°	59.9°
H162	C16	C17	H172	90.0°	180.0°
H171	C17	C18	H181	90.0°	180.0°
H171	C17	C18	H182	90.0°	60.0°
H172	C17	C18	H181	90.0°	60.0°
H172	C17	C18	H182	90.0°	180.0°
H201	C20	C21	H211	90.0°	180.0°
H201	C20	C21	H212	90.0°	60.1°
H202	C20	C21	H211	90.0°	60.0°
H202	C20	C21	H212	90.0°	179.9°
H211	C21	C22	H221	90.0°	180.0°
H211	C21	C22	H222	90.0°	60.0°
H212	C21	C22	H221	90.0°	60.0°
H212	C21	C22	H222	90.0°	180.0°
H221	C22	C23	H231	90.0°	180.0°
H221	C22	C23	H232	90.0°	60.0°
H222	C22	C23	H231	90.0°	60.0°
H222	C22	C23	H232	90.0°	179.9°
H231	C23	C24	H241	90.0°	180.0°
H231	C23	C24	H242	90.0°	60.0°
H232	C23	C24	H241	90.0°	60.1°
H232	C23	C24	H242	90.0°	179.9°
H241	C24	C25	H251	90.0°	180.0°
H241	C24	C25	H252	90.0°	60.0°
H241	C24	C25	H253	90.0°	60.0°
H242	C24	C25	H251	90.0°	60.0°
H242	C24	C25	H252	90.0°	179.9°
H242	C24	C25	H253	90.0°	60.0°
H251	C25	H252	H253	90.0°	119.9°

Release date:	2013-09-04
Definition date:	2013-03-22
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4BG3