A9T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N1	sing	1.35Å	1.33Å
C1	C2	sing	1.48Å	1.54Å
C1	OAB	doub	1.21Å	1.23Å
O1	C12	sing	1.36Å	1.37Å
O1	CAS	sing	1.43Å	1.46Å
C2	C3	sing	1.39Å	1.39Å	Aromatic
C2	C8	doub	1.40Å	1.39Å	Aromatic
C3	C4	doub	1.40Å	1.39Å	Aromatic
N3	C4	sing	1.36Å	1.33Å	Aromatic
N3	C5	doub	1.31Å	1.34Å	Aromatic
C4	C6	sing	1.41Å	1.39Å	Aromatic
N4	C5	sing	1.37Å	1.34Å	Aromatic
N4	C6	sing	1.38Å	1.33Å	Aromatic
C5	C9	sing	1.48Å	1.40Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.37Å	1.39Å	Aromatic
C9	C10	sing	1.40Å	1.39Å	Aromatic
C9	C14	doub	1.40Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C12	C13	doub	1.39Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.53Å	1.53Å
C16	NBG	sing	1.47Å	1.48Å
C17	C18	sing	1.53Å	1.51Å
C18	C19	sing	1.53Å	1.53Å
C18	CAS	sing	1.53Å	1.53Å
C19	C20	sing	1.53Å	1.53Å
C20	NBG	sing	1.47Å	1.49Å
C21	NBG	sing	1.47Å	54.87Å
C22	C23	doub	1.38Å	0.00Å	Aromatic
C22	C21	sing	1.51Å	0.00Å
C22	C27	sing	1.38Å	0.00Å	Aromatic
C23	C24	sing	1.38Å	0.00Å	Aromatic
C23	H23	sing	1.08Å	0.00Å
C24	C25	doub	1.38Å	0.00Å	Aromatic
C24	H24	sing	1.08Å	0.00Å
C25	C26	sing	1.38Å	0.00Å	Aromatic
C25	CL1	sing	1.74Å	0.00Å
C26	C27	doub	1.38Å	0.00Å	Aromatic
C26	H26	sing	1.08Å	0.00Å
C21	H21	sing	1.09Å	0.00Å
C21	H22	sing	1.09Å	0.00Å
C27	H27	sing	1.08Å	0.00Å
N1	H11N	sing	0.97Å	1.00Å
N1	H12N	sing	0.97Å	1.00Å
CAS	HAS1	sing	1.09Å	1.10Å
CAS	HAS2	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
N4	H4	sing	0.97Å	1.00Å
C7	H7	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C16	H161	sing	1.09Å	1.10Å
C16	H162	sing	1.09Å	1.10Å
C17	H171	sing	1.09Å	1.10Å
C17	H172	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C19	H191	sing	1.09Å	1.10Å
C19	H192	sing	1.09Å	1.10Å
C20	H201	sing	1.09Å	1.10Å
C20	H202	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	115.0°	119.9°
N1	C1	OAB	123.5°	120.0°
C1	N1	H11N	120.0°	120.1°
C1	N1	H12N	120.0°	119.9°
C2	C1	OAB	121.5°	120.0°
C1	C2	C3	119.9°	119.9°
C1	C2	C8	120.4°	119.9°
C12	O1	CAS	118.0°	117.0°
O1	C12	C11	118.7°	119.9°
O1	C12	C13	121.6°	119.9°
O1	CAS	C18	98.5°	109.5°
O1	CAS	HAS1	112.2°	109.4°
O1	CAS	HAS2	112.1°	109.5°
C3	C2	C8	119.7°	120.2°
C2	C3	C4	120.3°	119.6°
C2	C3	H3	119.9°	120.3°
C2	C8	C7	119.9°	120.4°
C2	C8	H8	120.0°	119.8°
C3	C4	N3	132.9°	133.4°
C3	C4	C6	119.9°	119.4°
C4	C3	H3	119.9°	120.1°
C4	N3	C5	108.6°	109.6°
N3	C4	C6	107.2°	107.2°
N3	C5	N4	108.4°	109.8°
N3	C5	C9	125.5°	125.1°
C4	C6	N4	107.0°	106.1°
C4	C6	C7	120.0°	120.2°
C5	N4	C6	108.7°	107.3°
N4	C5	C9	126.0°	125.1°
C5	N4	H4	125.7°	126.3°
N4	C6	C7	133.0°	133.7°
C6	N4	H4	125.6°	126.4°
C5	C9	C10	120.6°	120.1°
C5	C9	C14	120.0°	120.1°
C6	C7	C8	120.2°	120.2°
C6	C7	H7	119.9°	119.9°
C7	C8	H8	120.0°	119.8°
C8	C7	H7	119.9°	119.9°
C10	C9	C14	119.4°	119.8°
C9	C10	C11	120.0°	119.9°
C9	C10	H10	120.0°	120.0°
C9	C14	C13	120.5°	119.9°
C9	C14	H14	119.7°	120.0°
C10	C11	C12	120.5°	120.1°
C11	C10	H10	120.0°	120.1°
C10	C11	H11	119.7°	120.0°
C11	C12	C13	119.5°	120.2°
C12	C11	H11	119.8°	119.9°
C12	C13	C14	120.0°	120.1°
C12	C13	H13	120.0°	120.0°
C13	C14	H14	119.8°	120.1°
C14	C13	H13	120.0°	119.9°
C17	C16	NBG	108.9°	109.5°
C16	C17	C18	110.8°	109.3°
C17	C16	H161	109.6°	109.5°
C17	C16	H162	109.6°	109.5°
C16	C17	H171	109.1°	109.5°
C16	C17	H172	109.1°	109.5°
C16	NBG	C20	106.8°	111.2°
C16	NBG	C21	97.6°	111.0°
NBG	C16	H161	109.6°	109.4°
NBG	C16	H162	109.6°	109.5°
C17	C18	C19	110.4°	109.1°
C17	C18	CAS	112.5°	109.5°
C18	C17	H171	109.1°	109.5°
C18	C17	H172	109.1°	109.5°
C17	C18	H18	106.8°	109.6°
C19	C18	CAS	113.5°	109.5°
C18	C19	C20	110.6°	109.3°
C19	C18	H18	106.6°	109.6°
C18	C19	H191	109.2°	109.5°
C18	C19	H192	109.2°	109.6°
C18	CAS	HAS1	112.1°	109.5°
C18	CAS	HAS2	112.2°	109.5°
CAS	C18	H18	106.5°	109.5°
C19	C20	NBG	108.5°	109.5°
C20	C19	H191	109.2°	109.5°
C20	C19	H192	109.2°	109.5°
C19	C20	H201	109.7°	109.5°
C19	C20	H202	109.7°	109.5°
C20	NBG	C21	24.6°	111.0°
NBG	C20	H201	109.7°	109.5°
NBG	C20	H202	109.7°	109.5°
NBG	C21	C22	90.0°	109.5°
NBG	C21	H21	90.0°	109.5°
NBG	C21	H22	90.0°	109.5°
C23	C22	C21	90.0°	120.0°
C23	C22	C27	90.0°	120.0°
C22	C23	C24	90.0°	120.0°
C22	C23	H23	90.0°	120.0°
C21	C22	C27	90.0°	120.0°
C22	C21	H21	90.0°	109.4°
C22	C21	H22	90.0°	109.5°
C22	C27	C26	90.0°	120.0°
C22	C27	H27	90.0°	120.0°
C24	C23	H23	90.0°	120.0°
C23	C24	C25	90.0°	120.0°
C23	C24	H24	90.0°	120.0°
C25	C24	H24	90.0°	120.1°
C24	C25	C26	90.0°	120.0°
C24	C25	CL1	90.0°	120.0°
C26	C25	CL1	90.0°	120.0°
C25	C26	C27	90.0°	120.0°
C25	C26	H26	90.0°	120.0°
C27	C26	H26	90.0°	120.0°
C26	C27	H27	90.0°	120.0°
H21	C21	H22	90.0°	109.5°
H11N	N1	H12N	120.0°	120.0°
HAS1	CAS	HAS2	109.5°	109.5°
H161	C16	H162	109.5°	109.5°
H171	C17	H172	109.5°	109.5°
H191	C19	H192	109.5°	109.4°
H201	C20	H202	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	OAB	179.1°	179.7°
N1	C1	C2	C3	0.8°	180.0°
N1	C1	C2	C8	179.5°	0.3°
C1	N1	H11N	H12N	180.0°	180.0°
C1	C2	C3	C8	179.7°	179.7°
C1	C2	C3	C4	179.9°	179.9°
C1	C2	C8	C7	179.8°	179.7°
C2	C1	N1	H11N	179.1°	0.1°
C2	C1	N1	H12N	0.9°	180.0°
C1	C2	C3	H3	0.1°	0.1°
C1	C2	C8	H8	0.2°	0.0°
OAB	C1	C2	C3	178.3°	0.3°
OAB	C1	C2	C8	1.5°	180.0°
OAB	C1	N1	H11N	0.0°	179.7°
OAB	C1	N1	H12N	180.0°	0.3°
O1	C12	C11	C10	177.9°	180.0°
O1	C12	C11	C13	175.9°	180.0°
O1	C12	C13	C14	178.9°	179.7°
C12	O1	CAS	C18	178.4°	180.0°
C12	O1	CAS	HAS1	60.2°	60.0°
C12	O1	CAS	HAS2	63.4°	60.0°
O1	C12	C11	H11	2.1°	0.0°
O1	C12	C13	H13	1.1°	0.1°
CAS	O1	C12	C11	163.2°	180.0°
CAS	O1	C12	C13	21.0°	0.0°
O1	CAS	C18	C17	55.8°	65.3°
O1	CAS	C18	C19	70.4°	175.0°
O1	CAS	C18	HAS1	118.2°	120.0°
O1	CAS	C18	HAS2	118.2°	120.0°
O1	CAS	HAS1	HAS2	125.1°	120.0°
O1	CAS	C18	H18	172.5°	54.9°
C2	C3	C4	H3	180.0°	179.9°
C2	C3	C4	N3	179.0°	180.0°
C2	C3	C4	C6	0.2°	0.0°
C3	C2	C8	C7	0.4°	0.6°
C3	C2	C8	H8	179.6°	179.7°
C8	C2	C3	C4	0.3°	0.3°
C2	C8	C7	C6	0.4°	0.6°
C2	C8	C7	H8	180.0°	179.7°
C8	C2	C3	H3	179.7°	179.8°
C2	C8	C7	H7	179.6°	179.8°
C3	C4	N3	C6	179.3°	180.0°
C3	C4	N3	C5	179.1°	180.0°
C3	C4	C6	N4	179.9°	180.0°
C3	C4	C6	C7	0.2°	0.0°
C4	N3	C5	N4	2.0°	0.1°
N3	C4	C6	N4	0.7°	0.0°
C4	N3	C5	C9	179.8°	179.9°
N3	C4	C6	C7	179.2°	180.0°
N3	C4	C3	H3	1.0°	0.1°
C5	N3	C4	C6	1.7°	0.0°
N3	C5	N4	C9	177.8°	179.9°
N3	C5	N4	C6	1.5°	0.1°
N3	C5	C9	C10	176.3°	0.1°
N3	C5	C9	C14	5.5°	179.7°
N3	C5	N4	H4	178.5°	180.0°
C4	C6	N4	C5	0.5°	0.0°
C4	C6	N4	C7	179.8°	179.9°
C4	C6	C7	C8	0.3°	0.3°
C6	C4	C3	H3	179.8°	179.9°
C4	C6	N4	H4	179.5°	180.0°
C4	C6	C7	H7	179.7°	180.0°
C5	N4	C6	H4	180.0°	180.0°
C5	N4	C6	C7	179.7°	180.0°
N4	C5	C9	C10	6.3°	180.0°
N4	C5	C9	C14	171.8°	0.4°
C6	N4	C5	C9	179.3°	179.9°
N4	C6	C7	C8	179.9°	179.7°
N4	C6	C7	H7	0.2°	0.1°
C5	C9	C10	C14	178.1°	179.6°
C5	C9	C10	C11	179.7°	180.0°
C5	C9	C14	C13	179.2°	179.8°
C9	C5	N4	H4	0.7°	0.1°
C5	C9	C10	H10	0.3°	0.2°
C5	C9	C14	H14	0.9°	0.1°
C6	C7	C8	H7	180.0°	179.6°
C6	C7	C8	H8	179.6°	179.7°
C7	C6	N4	H4	0.3°	0.1°
C9	C10	C11	H10	180.0°	179.9°
C9	C10	C11	C12	0.7°	0.0°
C10	C9	C14	C13	1.0°	0.6°
C10	C9	C14	H14	179.0°	179.7°
C9	C10	C11	H11	179.3°	179.9°
C14	C9	C10	C11	2.2°	0.3°
C9	C14	C13	C12	1.6°	0.5°
C9	C14	C13	H14	180.0°	179.7°
C14	C9	C10	H10	177.8°	179.8°
C9	C14	C13	H13	178.3°	179.7°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	C13	2.0°	0.0°
C11	C12	C13	C14	3.1°	0.2°
C12	C11	C10	H10	179.3°	179.9°
C11	C12	C13	H13	176.9°	180.0°
C12	C13	C14	H13	180.0°	179.8°
C12	C13	C14	H14	178.3°	179.8°
C13	C12	C11	H11	178.0°	180.0°
C17	C16	NBG	H161	119.9°	120.0°
C17	C16	NBG	H162	119.9°	120.1°
C16	C17	C18	H171	120.2°	119.9°
C16	C17	C18	H172	120.2°	120.0°
C16	C17	C18	C19	52.1°	57.7°
C16	C17	C18	CAS	180.0°	177.5°
C17	C16	NBG	C20	67.0°	61.7°
C17	C16	NBG	C21	43.6°	62.4°
C17	C16	H161	H162	120.3°	120.0°
C16	C17	H171	H172	119.4°	120.1°
C16	C17	C18	H18	63.4°	62.3°
NBG	C16	C17	C18	60.1°	59.2°
C16	NBG	C20	C19	67.0°	61.7°
C16	NBG	C20	C21	70.9°	124.1°
C16	NBG	C21	C22	90.0°	65.8°
C16	NBG	C21	H21	90.0°	54.2°
C16	NBG	C21	H22	90.0°	174.2°
NBG	C16	H161	H162	120.3°	119.9°
NBG	C16	C17	H171	60.1°	179.1°
NBG	C16	C17	H172	179.7°	60.8°
C16	NBG	C20	H201	173.1°	178.2°
C16	NBG	C20	H202	52.8°	58.3°
C17	C18	C19	CAS	127.4°	119.9°
C17	C18	C19	H18	115.6°	120.0°
C17	C18	CAS	H18	116.7°	120.2°
C17	C18	C19	C20	52.3°	57.7°
C17	C18	CAS	HAS1	174.0°	54.6°
C17	C18	CAS	HAS2	62.4°	174.6°
C18	C17	C16	H161	59.8°	60.8°
C18	C17	C16	H162	180.0°	179.2°
C18	C17	H171	H172	119.4°	120.1°
C17	C18	C19	H191	67.9°	177.7°
C17	C18	C19	H192	172.4°	62.3°
C19	C18	CAS	H18	117.0°	120.1°
C18	C19	C20	H191	120.2°	120.0°
C18	C19	C20	H192	120.2°	120.1°
C18	C19	C20	NBG	60.1°	59.2°
C19	C18	CAS	HAS1	47.7°	65.0°
C19	C18	CAS	HAS2	171.4°	55.0°
C19	C18	C17	H171	68.1°	177.6°
C19	C18	C17	H172	172.3°	62.3°
C18	C19	H191	H192	119.5°	120.1°
C18	C19	C20	H201	180.0°	179.2°
C18	C19	C20	H202	59.7°	60.8°
CAS	C18	C19	C20	179.6°	177.6°
C18	CAS	HAS1	HAS2	125.2°	120.0°
CAS	C18	C17	H171	59.8°	62.5°
CAS	C18	C17	H172	59.8°	57.6°
CAS	C18	C19	H191	59.4°	62.5°
CAS	C18	C19	H192	60.2°	57.5°
C19	C20	NBG	H201	119.8°	120.1°
C19	C20	NBG	H202	119.8°	120.0°
C19	C20	NBG	C21	3.8°	62.4°
C20	C19	C18	H18	63.4°	62.3°
C20	C19	H191	H192	119.5°	120.0°
C19	C20	H201	H202	120.4°	120.0°
C20	NBG	C21	C22	90.0°	170.0°
C20	NBG	C21	H21	90.0°	70.0°
C20	NBG	C21	H22	90.0°	50.0°
C20	NBG	C16	H161	52.9°	58.3°
C20	NBG	C16	H162	173.1°	178.2°
NBG	C20	C19	H191	60.0°	179.2°
NBG	C20	C19	H192	179.7°	60.9°
NBG	C20	H201	H202	120.5°	120.0°
NBG	C21	C22	C23	90.0°	89.9°
NBG	C21	C22	H21	90.0°	120.0°
NBG	C21	C22	H22	90.0°	120.0°
NBG	C21	C22	C27	90.0°	89.7°
NBG	C21	H21	H22	90.0°	120.0°
C21	NBG	C16	H161	76.3°	177.6°
C21	NBG	C16	H162	163.5°	57.7°
C21	NBG	C20	H201	116.0°	57.7°
C21	NBG	C20	H202	123.7°	177.6°
C23	C22	C21	C27	90.0°	179.6°
C22	C23	C24	H23	90.0°	179.9°
C22	C23	C24	C25	90.0°	0.1°
C22	C23	C24	H24	90.0°	180.0°
C23	C22	C27	C26	90.0°	0.6°
C23	C22	C21	H21	90.0°	30.1°
C23	C22	C21	H22	90.0°	150.0°
C23	C22	C27	H27	90.0°	180.0°
C21	C22	C23	C24	90.0°	180.0°
C21	C22	C23	H23	90.0°	0.1°
C21	C22	C27	C26	90.0°	179.8°
C22	C21	H21	H22	90.0°	119.9°
C21	C22	C27	H27	90.0°	0.4°
C27	C22	C23	C24	90.0°	0.4°
C27	C22	C23	H23	90.0°	179.7°
C22	C27	C26	C25	90.0°	0.5°
C22	C27	C26	H27	90.0°	179.4°
C22	C27	C26	H26	90.0°	179.7°
C27	C22	C21	H21	90.0°	150.3°
C27	C22	C21	H22	90.0°	30.4°
C23	C24	C25	H24	90.0°	179.9°
C23	C24	C25	C26	90.0°	0.0°
C23	C24	C25	CL1	90.0°	180.0°
H23	C23	C24	C25	90.0°	180.0°
H23	C23	C24	H24	90.0°	0.1°
C24	C25	C26	CL1	90.0°	180.0°
C24	C25	C26	C27	90.0°	0.2°
C24	C25	C26	H26	90.0°	180.0°
H24	C24	C25	C26	90.0°	179.9°
H24	C24	C25	CL1	90.0°	0.0°
C25	C26	C27	H26	90.0°	179.7°
C25	C26	C27	H27	90.0°	179.9°
CL1	C25	C26	C27	90.0°	179.7°
CL1	C25	C26	H26	90.0°	0.0°
H26	C26	C27	H27	90.0°	0.3°
HAS1	CAS	C18	H18	69.3°	174.9°
HAS2	CAS	C18	H18	54.3°	65.1°
H8	C8	C7	H7	0.4°	0.1°
H10	C10	C11	H11	0.7°	0.1°
H14	C14	C13	H13	1.7°	0.0°
H161	C16	C17	H171	180.0°	59.2°
H161	C16	C17	H172	60.4°	179.2°
H162	C16	C17	H171	59.8°	60.8°
H162	C16	C17	H172	59.8°	59.2°
H171	C17	C18	H18	176.4°	57.6°
H172	C17	C18	H18	56.8°	177.7°
H18	C18	C19	H191	176.4°	57.6°
H18	C18	C19	H192	56.8°	177.6°
H191	C19	C20	H201	59.9°	60.8°
H191	C19	C20	H202	179.9°	59.1°
H192	C19	C20	H201	59.8°	59.2°
H192	C19	C20	H202	60.4°	179.1°

Release date:	2012-10-05
Definition date:	2011-11-28
Last modified:	2014-09-05
Release status:	REL
Processing site:	EBI
Derived from:	4A9T