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Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	doub	1.32Å	1.34Å	Aromatic
C1	C8	sing	1.38Å	1.37Å	Aromatic
C1	H1	sing	1.08Å	1.10Å
N2	C3	sing	1.33Å	1.30Å	Aromatic
C3	N4	sing	1.38Å	1.36Å
C3	N5	doub	1.32Å	1.35Å	Aromatic
N4	HN41	sing	0.97Å	1.02Å
N4	HN42	sing	0.97Å	1.02Å
N5	C6	sing	1.33Å	1.34Å	Aromatic
C6	N7	sing	1.38Å	1.35Å
C6	C8	doub	1.40Å	1.39Å	Aromatic
N7	HN71	sing	0.97Å	1.02Å
N7	HN72	sing	0.97Å	1.02Å
C8	C9	sing	1.51Å	1.54Å
C9	C10	sing	1.51Å	1.53Å
C9	H91	sing	1.09Å	1.11Å
C9	H92	sing	1.09Å	1.11Å
C10	C11	doub	1.38Å	1.39Å	Aromatic
C10	C21	sing	1.38Å	1.42Å	Aromatic
C11	C12	sing	1.39Å	1.40Å	Aromatic
C11	H11	sing	1.08Å	1.10Å
C12	O13	sing	1.36Å	1.37Å
C12	C15	doub	1.39Å	1.41Å	Aromatic
O13	C14	sing	1.43Å	1.41Å
C14	H141	sing	1.09Å	1.11Å
C14	H142	sing	1.09Å	1.11Å
C14	H143	sing	1.09Å	1.12Å
C15	O16	sing	1.36Å	1.41Å
C15	C18	sing	1.39Å	1.39Å	Aromatic
O16	C17	sing	1.43Å	1.39Å
C17	H171	sing	1.09Å	1.11Å
C17	H172	sing	1.09Å	1.12Å
C17	H173	sing	1.09Å	1.12Å
C18	O19	sing	1.36Å	1.40Å
C18	C21	doub	1.39Å	1.40Å	Aromatic
O19	C20	sing	1.43Å	1.43Å
C20	H201	sing	1.09Å	1.11Å
C20	H202	sing	1.09Å	1.12Å
C20	H203	sing	1.09Å	1.12Å
C21	H21	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C8	119.8°	119.3°
N2	C1	H1	118.8°	120.4°
C1	N2	C3	116.9°	120.9°
C8	C1	H1	121.4°	120.3°
C1	C8	C6	119.5°	118.4°
C1	C8	C9	120.7°	120.8°
N2	C3	N4	119.4°	119.2°
N2	C3	N5	128.3°	121.6°
N4	C3	N5	112.2°	119.2°
C3	N4	HN41	119.4°	120.0°
C3	N4	HN42	108.7°	120.1°
C3	N5	C6	114.5°	120.6°
HN41	N4	HN42	108.6°	120.0°
N5	C6	N7	119.3°	120.5°
N5	C6	C8	120.9°	119.1°
N7	C6	C8	119.7°	120.5°
C6	N7	HN71	119.3°	120.0°
C6	N7	HN72	108.7°	120.0°
C6	C8	C9	119.7°	120.8°
HN71	N7	HN72	108.7°	120.0°
C8	C9	C10	118.7°	109.5°
C8	C9	H91	108.8°	109.5°
C8	C9	H92	108.9°	109.5°
C10	C9	H91	108.9°	109.5°
C10	C9	H92	108.9°	109.5°
C9	C10	C11	117.1°	119.9°
C9	C10	C21	121.8°	119.9°
H91	C9	H92	101.2°	109.4°
C11	C10	C21	121.1°	120.1°
C10	C11	C12	120.7°	120.1°
C10	C11	H11	119.3°	119.9°
C10	C21	C18	118.0°	120.1°
C10	C21	H21	121.5°	120.0°
C12	C11	H11	120.0°	119.9°
C11	C12	O13	122.1°	120.1°
C11	C12	C15	118.3°	119.9°
O13	C12	C15	119.6°	120.1°
C12	O13	C14	117.6°	106.8°
C12	C15	O16	120.9°	120.0°
C12	C15	C18	121.4°	119.8°
O13	C14	H141	117.6°	109.5°
O13	C14	H142	109.3°	109.5°
O13	C14	H143	109.3°	109.4°
H141	C14	H142	109.4°	109.5°
H141	C14	H143	109.2°	109.4°
H142	C14	H143	100.8°	109.5°
O16	C15	C18	117.7°	120.1°
C15	O16	C17	107.1°	106.8°
C15	C18	O19	116.0°	120.1°
C15	C18	C21	120.5°	119.9°
O16	C17	H171	107.1°	109.5°
O16	C17	H172	113.1°	109.5°
O16	C17	H173	113.1°	109.6°
H171	C17	H172	113.1°	109.4°
H171	C17	H173	113.1°	109.4°
H172	C17	H173	97.3°	109.4°
O19	C18	C21	123.5°	120.0°
C18	O19	C20	110.2°	106.9°
C18	C21	H21	120.5°	119.9°
O19	C20	H201	110.2°	109.5°
O19	C20	H202	112.0°	109.5°
O19	C20	H203	112.0°	109.5°
H201	C20	H202	111.9°	109.4°
H201	C20	H203	112.0°	109.4°
H202	C20	H203	98.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C8	H1	180.0°	180.0°
C1	N2	C3	N4	178.0°	180.0°
C1	N2	C3	N5	1.4°	0.0°
N2	C1	C8	C6	4.4°	0.3°
N2	C1	C8	C9	178.8°	180.0°
C8	C1	N2	C3	3.4°	0.0°
C1	C8	C6	N5	3.3°	0.5°
C1	C8	C6	N7	180.0°	180.0°
C1	C8	C6	C9	176.9°	179.7°
C1	C8	C9	C10	0.9°	90.0°
C1	C8	C9	H91	124.4°	30.0°
C1	C8	C9	H92	126.2°	150.0°
H1	C1	N2	C3	176.6°	180.0°
H1	C1	C8	C6	175.6°	179.7°
H1	C1	C8	C9	1.2°	0.0°
N2	C3	N4	N5	177.1°	180.0°
N2	C3	N4	HN41	180.0°	0.1°
N2	C3	N4	HN42	54.8°	180.0°
N2	C3	N5	C6	0.3°	0.3°
C3	N4	HN41	HN42	125.3°	180.0°
N4	C3	N5	C6	177.1°	179.8°
N5	C3	N4	HN41	2.9°	180.0°
N5	C3	N4	HN42	128.2°	0.0°
C3	N5	C6	N7	177.9°	180.0°
C3	N5	C6	C8	1.2°	0.5°
N5	C6	N7	C8	176.8°	179.5°
N5	C6	N7	HN71	180.0°	0.0°
N5	C6	N7	HN72	54.7°	180.0°
N5	C6	C8	C9	179.9°	179.8°
C6	N7	HN71	HN72	125.3°	180.0°
N7	C6	C8	C9	3.1°	0.3°
C8	C6	N7	HN71	3.2°	179.5°
C8	C6	N7	HN72	128.5°	0.5°
C6	C8	C9	C10	176.0°	90.3°
C6	C8	C9	H91	58.8°	149.7°
C6	C8	C9	H92	50.7°	29.8°
C8	C9	C10	H91	125.2°	120.0°
C8	C9	C10	H92	125.2°	120.0°
C8	C9	H91	H92	114.6°	120.0°
C8	C9	C10	C11	113.0°	90.0°
C8	C9	C10	C21	70.3°	90.0°
C10	C9	H91	H92	114.7°	120.0°
C9	C10	C11	C21	176.7°	180.0°
C9	C10	C11	C12	178.7°	180.0°
C9	C10	C11	H11	1.3°	0.0°
C9	C10	C21	C18	178.3°	180.0°
C9	C10	C21	H21	1.7°	0.1°
H91	C9	C10	C11	121.8°	150.0°
H91	C9	C10	C21	54.9°	30.0°
H92	C9	C10	C11	12.2°	30.1°
H92	C9	C10	C21	164.5°	150.0°
C10	C11	C12	H11	180.0°	180.0°
C10	C11	C12	O13	177.7°	180.0°
C10	C11	C12	C15	0.6°	0.3°
C11	C10	C21	C18	1.7°	0.0°
C11	C10	C21	H21	178.3°	179.9°
C21	C10	C11	C12	2.0°	0.0°
C21	C10	C11	H11	178.1°	180.0°
C10	C21	C18	C15	0.2°	0.2°
C10	C21	C18	O19	179.0°	180.0°
C10	C21	C18	H21	180.0°	179.9°
C11	C12	O13	C15	178.3°	179.8°
C11	C12	O13	C14	18.0°	0.0°
C11	C12	C15	O16	179.6°	179.9°
C11	C12	C15	C18	0.9°	0.5°
H11	C11	C12	O13	2.3°	0.0°
H11	C11	C12	C15	179.4°	179.8°
C12	O13	C14	H141	179.9°	180.0°
C12	O13	C14	H142	54.7°	60.0°
C12	O13	C14	H143	54.8°	60.1°
O13	C12	C15	O16	2.1°	0.2°
O13	C12	C15	C18	179.3°	179.8°
C15	C12	O13	C14	163.8°	179.7°
C12	C15	O16	C18	178.7°	179.6°
C12	C15	O16	C17	135.4°	90.4°
C12	C15	C18	O19	179.6°	179.7°
C12	C15	C18	C21	1.1°	0.5°
O13	C14	H141	H142	125.3°	120.1°
O13	C14	H141	H143	125.2°	119.9°
O13	C14	H142	H143	115.0°	120.0°
H141	C14	H142	H143	115.0°	120.0°
C15	O16	C17	H171	180.0°	180.0°
C15	O16	C17	H172	54.7°	60.0°
C15	O16	C17	H173	54.7°	60.0°
O16	C15	C18	O19	0.9°	0.1°
O16	C15	C18	C21	179.8°	180.0°
C18	C15	O16	C17	45.9°	90.0°
C15	C18	O19	C21	179.2°	179.8°
C15	C18	O19	C20	165.0°	179.8°
C15	C18	C21	H21	179.8°	179.8°
O16	C17	H171	H172	125.3°	120.0°
O16	C17	H171	H173	125.3°	120.1°
O16	C17	H172	H173	119.0°	120.1°
H171	C17	H172	H173	119.0°	119.9°
C18	O19	C20	H201	180.0°	179.9°
C18	O19	C20	H202	54.8°	60.1°
C18	O19	C20	H203	54.7°	60.0°
O19	C18	C21	H21	1.0°	0.0°
C21	C18	O19	C20	15.8°	0.1°
O19	C20	H201	H202	125.3°	120.0°
O19	C20	H201	H203	125.3°	120.0°
O19	C20	H202	H203	117.9°	120.0°
H201	C20	H202	H203	117.8°	119.9°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1DYR