DEF

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
FE	O11	sing	0.00Å	1.97Å
FE	O12	sing	0.00Å	1.96Å
FE	O21	sing	0.00Å	1.96Å
FE	O22	sing	0.00Å	1.95Å
FE	O31	sing	0.00Å	1.95Å
FE	O32	sing	0.00Å	2.00Å
O11	N11	sing	0.00Å	1.36Å
O12	C11	doub	0.00Å	1.26Å
O21	N21	sing	0.00Å	1.33Å
O22	C21	doub	0.00Å	1.28Å
O31	N31	sing	0.00Å	1.38Å
O32	C31	doub	0.00Å	1.28Å
N11	C11	sing	0.00Å	1.34Å
N11	C39	sing	0.00Å	1.36Å
C11	C12	sing	0.00Å	1.58Å
C12	C13	sing	0.00Å	1.57Å
C12	H121	sing	0.00Å	1.10Å
C12	H122	sing	0.00Å	1.10Å
C13	C14	sing	0.00Å	1.56Å
C13	H131	sing	0.00Å	1.10Å
C13	H132	sing	0.00Å	1.10Å
C14	O13	doub	0.00Å	1.27Å
C14	N12	sing	0.00Å	1.39Å
N12	C15	sing	0.00Å	1.38Å
N12	H12N	sing	0.00Å	1.00Å
C15	C16	sing	0.00Å	1.56Å
C15	H151	sing	0.00Å	1.10Å
C15	H152	sing	0.00Å	1.10Å
C16	C17	sing	0.00Å	1.55Å
C16	H161	sing	0.00Å	1.10Å
C16	H162	sing	0.00Å	1.10Å
C18	C17	sing	0.00Å	1.55Å
C18	C19	sing	0.00Å	1.55Å
C18	H181	sing	0.00Å	1.10Å
C18	H182	sing	0.00Å	1.10Å
C17	H171	sing	0.00Å	1.10Å
C17	H172	sing	0.00Å	1.10Å
C19	N21	sing	0.00Å	1.38Å
C19	H191	sing	0.00Å	1.10Å
C19	H192	sing	0.00Å	1.10Å
N21	C21	sing	0.00Å	1.34Å
C21	C22	sing	0.00Å	1.59Å
C22	C23	sing	0.00Å	1.58Å
C22	H221	sing	0.00Å	1.10Å
C22	H222	sing	0.00Å	1.10Å
C23	C24	sing	0.00Å	1.56Å
C23	H231	sing	0.00Å	1.10Å
C23	H232	sing	0.00Å	1.10Å
C24	O23	doub	0.00Å	1.25Å
C24	N22	sing	0.00Å	1.37Å
N22	C25	sing	0.00Å	1.37Å
N22	H22N	sing	0.00Å	1.00Å
C25	C26	sing	0.00Å	1.57Å
C25	H251	sing	0.00Å	1.10Å
C25	H252	sing	0.00Å	1.10Å
C26	C27	sing	0.00Å	1.55Å
C26	H261	sing	0.00Å	1.10Å
C26	H262	sing	0.00Å	1.10Å
C27	C28	sing	0.00Å	1.54Å
C27	H271	sing	0.00Å	1.10Å
C27	H272	sing	0.00Å	1.10Å
C28	C29	sing	0.00Å	1.57Å
C28	H281	sing	0.00Å	1.10Å
C28	H282	sing	0.00Å	1.10Å
C29	N31	sing	0.00Å	1.40Å
C29	H291	sing	0.00Å	1.10Å
C29	H292	sing	0.00Å	1.10Å
N31	C31	sing	0.00Å	1.35Å
C31	C32	sing	0.00Å	1.56Å
C32	C33	sing	0.00Å	41.57Å
C32	H321	sing	0.00Å	1.10Å
C32	H322	sing	0.00Å	1.10Å
C39	C40	sing	0.00Å	38.15Å
C39	H391	sing	0.00Å	1.10Å
C39	H392	sing	0.00Å	1.10Å
C33	H331	sing	0.00Å	0.00Å
C33	H332	sing	0.00Å	0.00Å
C33	H333	sing	0.00Å	0.00Å
C40	C41	sing	0.00Å	0.00Å
C40	H401	sing	0.00Å	0.00Å
C40	H402	sing	0.00Å	0.00Å
C41	C42	sing	0.00Å	0.00Å
C41	H411	sing	0.00Å	0.00Å
C41	H412	sing	0.00Å	0.00Å
C42	C43	sing	0.00Å	0.00Å
C42	H421	sing	0.00Å	0.00Å
C42	H422	sing	0.00Å	0.00Å
C43	N44	sing	0.00Å	0.00Å
C43	H431	sing	0.00Å	0.00Å
C43	H432	sing	0.00Å	0.00Å
N44	O45	sing	0.00Å	0.00Å
N44	H44N	sing	0.00Å	0.00Å
O45	S46	sing	0.00Å	0.00Å
S46	O47	doub	0.00Å	0.00Å
S46	O48	doub	0.00Å	0.00Å
S46	C49	sing	0.00Å	0.00Å
C49	H491	sing	0.00Å	0.00Å
C49	H492	sing	0.00Å	0.00Å
C49	H493	sing	0.00Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O11	FE	O12	81.4°	90.0°
O11	FE	O21	107.3°	90.0°
O11	FE	O22	81.6°	90.0°
O11	FE	O31	77.9°	90.0°
O11	FE	O32	159.3°	90.0°
FE	O11	N11	109.3°	90.0°
O12	FE	O21	88.3°	90.0°
O12	FE	O22	157.5°	90.0°
O12	FE	O31	117.9°	90.0°
O12	FE	O32	102.2°	90.0°
FE	O12	C11	113.6°	90.0°
O21	FE	O22	82.7°	90.0°
O21	FE	O31	153.8°	90.0°
O21	FE	O32	93.2°	90.0°
FE	O21	N21	109.3°	90.0°
O22	FE	O31	72.4°	90.0°
O22	FE	O32	99.0°	90.0°
FE	O22	C21	110.6°	90.0°
O31	FE	O32	82.5°	90.0°
FE	O31	N31	110.1°	90.0°
FE	O32	C31	111.1°	90.0°
O11	N11	C11	117.8°	90.0°
O11	N11	C39	119.8°	90.0°
O12	C11	N11	117.9°	90.0°
O12	C11	C12	119.5°	90.0°
O21	N21	C19	120.7°	90.0°
O21	N21	C21	117.3°	90.0°
O22	C21	N21	119.5°	90.0°
O22	C21	C22	123.2°	90.0°
O31	N31	C29	120.2°	90.0°
O31	N31	C31	117.0°	90.0°
O32	C31	N31	119.1°	90.0°
O32	C31	C32	121.7°	90.0°
C11	N11	C39	122.4°	90.0°
N11	C11	C12	122.6°	90.0°
N11	C39	C40	94.5°	90.0°
N11	C39	H391	113.1°	90.0°
N11	C39	H392	113.1°	90.0°
C11	C12	C13	113.4°	90.0°
C11	C12	H121	108.5°	90.0°
C11	C12	H122	108.5°	90.0°
C13	C12	H121	108.5°	90.0°
C13	C12	H122	108.5°	90.0°
C12	C13	C14	114.5°	90.0°
C12	C13	H131	108.2°	90.0°
C12	C13	H132	108.2°	90.0°
H121	C12	H122	109.5°	90.0°
C14	C13	H131	108.2°	90.0°
C14	C13	H132	108.2°	90.0°
C13	C14	O13	119.8°	90.0°
C13	C14	N12	119.0°	90.0°
H131	C13	H132	109.5°	90.0°
O13	C14	N12	121.2°	90.0°
C14	N12	C15	114.1°	90.0°
C14	N12	H12N	122.9°	90.0°
C15	N12	H12N	122.9°	90.0°
N12	C15	C16	110.4°	90.0°
N12	C15	H151	109.2°	90.0°
N12	C15	H152	109.2°	90.0°
C16	C15	H151	109.3°	90.0°
C16	C15	H152	109.2°	90.0°
C15	C16	C17	113.6°	90.0°
C15	C16	H161	108.4°	90.0°
C15	C16	H162	108.4°	90.0°
H151	C15	H152	109.5°	90.0°
C17	C16	H161	108.4°	90.0°
C17	C16	H162	108.4°	90.0°
C16	C17	C18	108.9°	90.0°
C16	C17	H171	109.6°	90.0°
C16	C17	H172	109.6°	90.0°
H161	C16	H162	109.5°	90.0°
C17	C18	C19	112.0°	90.0°
C17	C18	H181	108.8°	90.0°
C17	C18	H182	108.8°	90.0°
C18	C17	H171	109.6°	90.0°
C18	C17	H172	109.6°	90.0°
C19	C18	H181	108.8°	90.0°
C19	C18	H182	108.8°	90.0°
C18	C19	N21	114.2°	90.0°
C18	C19	H191	108.3°	90.0°
C18	C19	H192	108.3°	90.0°
H181	C18	H182	109.5°	90.0°
H171	C17	H172	109.5°	90.0°
N21	C19	H191	108.3°	90.0°
N21	C19	H192	108.3°	90.0°
C19	N21	C21	121.9°	90.0°
H191	C19	H192	109.5°	90.0°
N21	C21	C22	117.2°	90.0°
C21	C22	C23	115.7°	90.0°
C21	C22	H221	107.9°	90.0°
C21	C22	H222	107.9°	90.0°
C23	C22	H221	107.9°	90.0°
C23	C22	H222	107.9°	90.0°
C22	C23	C24	115.3°	90.0°
C22	C23	H231	108.0°	90.0°
C22	C23	H232	108.0°	90.0°
H221	C22	H222	109.5°	90.0°
C24	C23	H231	108.0°	90.0°
C24	C23	H232	108.0°	90.0°
C23	C24	O23	120.0°	90.0°
C23	C24	N22	118.6°	90.0°
H231	C23	H232	109.4°	90.0°
O23	C24	N22	121.4°	90.0°
C24	N22	C25	116.2°	90.0°
C24	N22	H22N	121.9°	90.0°
C25	N22	H22N	121.9°	90.0°
N22	C25	C26	109.1°	90.0°
N22	C25	H251	109.5°	90.0°
N22	C25	H252	109.6°	90.0°
C26	C25	H251	109.5°	90.0°
C26	C25	H252	109.6°	90.0°
C25	C26	C27	108.3°	90.0°
C25	C26	H261	109.8°	90.0°
C25	C26	H262	109.8°	90.0°
H251	C25	H252	109.5°	90.0°
C27	C26	H261	109.8°	90.0°
C27	C26	H262	109.8°	90.0°
C26	C27	C28	114.8°	90.0°
C26	C27	H271	108.1°	90.0°
C26	C27	H272	108.1°	90.0°
H261	C26	H262	109.5°	90.0°
C28	C27	H271	108.1°	90.0°
C28	C27	H272	108.1°	90.0°
C27	C28	C29	107.9°	90.0°
C27	C28	H281	109.8°	90.0°
C27	C28	H282	109.9°	90.0°
H271	C27	H272	109.5°	90.0°
C29	C28	H281	109.9°	90.0°
C29	C28	H282	109.9°	90.0°
C28	C29	N31	109.6°	90.0°
C28	C29	H291	109.4°	90.0°
C28	C29	H292	109.4°	90.0°
H281	C28	H282	109.5°	90.0°
N31	C29	H291	109.4°	90.0°
N31	C29	H292	109.4°	90.0°
C29	N31	C31	122.8°	90.0°
H291	C29	H292	109.5°	90.0°
N31	C31	C32	119.1°	90.0°
C31	C32	C33	64.4°	90.0°
C31	C32	H321	119.2°	90.0°
C31	C32	H322	119.3°	90.0°
C33	C32	H321	119.2°	90.0°
C33	C32	H322	119.3°	90.0°
C32	C33	H331	90.0°	90.0°
C32	C33	H332	90.0°	90.0°
C32	C33	H333	90.0°	90.0°
H321	C32	H322	109.5°	90.0°
C40	C39	H391	113.1°	90.0°
C40	C39	H392	113.1°	90.0°
C39	C40	C41	90.0°	90.0°
C39	C40	H401	90.0°	90.0°
C39	C40	H402	90.0°	90.0°
H391	C39	H392	109.4°	90.0°
H331	C33	H332	90.0°	90.0°
H331	C33	H333	90.0°	90.0°
H332	C33	H333	90.0°	90.0°
C41	C40	H401	90.0°	90.0°
C41	C40	H402	90.0°	90.0°
C40	C41	C42	90.0°	90.0°
C40	C41	H411	90.0°	90.0°
C40	C41	H412	90.0°	90.0°
H401	C40	H402	90.0°	90.0°
C42	C41	H411	90.0°	90.0°
C42	C41	H412	90.0°	90.0°
C41	C42	C43	90.0°	90.0°
C41	C42	H421	90.0°	90.0°
C41	C42	H422	90.0°	90.0°
H411	C41	H412	90.0°	90.0°
C43	C42	H421	90.0°	90.0°
C43	C42	H422	90.0°	90.0°
C42	C43	N44	90.0°	90.0°
C42	C43	H431	90.0°	90.0°
C42	C43	H432	90.0°	90.0°
H421	C42	H422	90.0°	90.0°
N44	C43	H431	90.0°	90.0°
N44	C43	H432	90.0°	90.0°
C43	N44	O45	90.0°	90.0°
C43	N44	H44N	90.0°	90.0°
H431	C43	H432	90.0°	90.0°
O45	N44	H44N	90.0°	90.0°
N44	O45	S46	90.0°	90.0°
O45	S46	O47	90.0°	90.0°
O45	S46	O48	90.0°	90.0°
O45	S46	C49	90.0°	90.0°
O47	S46	O48	90.0°	90.0°
O47	S46	C49	90.0°	90.0°
O48	S46	C49	90.0°	90.0°
S46	C49	H491	90.0°	90.0°
S46	C49	H492	90.0°	90.0°
S46	C49	H493	90.0°	90.0°
H491	C49	H492	90.0°	90.0°
H491	C49	H493	90.0°	90.0°
H492	C49	H493	90.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O11	FE	O12	O21	107.8°	90.0°
O11	FE	O12	O22	41.5°	90.0°
O11	FE	O12	O31	71.3°	90.0°
O11	FE	O12	O32	159.2°	90.0°
O11	FE	O21	O22	78.8°	90.0°
O11	FE	O21	O31	97.7°	90.0°
O11	FE	O21	O32	177.4°	90.0°
O11	FE	O22	O31	79.8°	90.0°
O11	FE	O22	O32	159.0°	90.0°
O11	FE	O31	O32	173.2°	90.0°
O11	FE	O12	C11	0.5°	90.0°
O11	FE	O21	N21	72.5°	90.0°
O11	FE	O22	C21	102.5°	90.0°
O11	FE	O31	N31	170.6°	90.0°
O11	FE	O32	C31	16.5°	90.0°
FE	O11	N11	C11	0.1°	90.0°
FE	O11	N11	C39	179.8°	90.0°
O12	FE	O21	O22	159.3°	90.0°
O12	FE	O21	O31	178.2°	90.0°
O12	FE	O21	O32	102.1°	90.0°
O12	FE	O22	O31	121.3°	90.0°
O12	FE	O22	O32	159.5°	90.0°
O12	FE	O31	O32	99.8°	90.0°
O12	FE	O11	N11	0.2°	90.0°
O12	FE	O21	N21	153.0°	90.0°
O12	FE	O22	C21	61.0°	90.0°
O12	FE	O31	N31	97.3°	90.0°
O12	FE	O32	C31	114.5°	90.0°
FE	O12	C11	N11	0.7°	90.0°
FE	O12	C11	C12	179.2°	90.0°
O21	FE	O22	O31	171.3°	90.0°
O21	FE	O22	O32	92.2°	90.0°
O21	FE	O31	O32	82.2°	90.0°
O21	FE	O11	N11	85.3°	90.0°
O21	FE	O12	C11	107.3°	90.0°
O21	FE	O22	C21	6.3°	90.0°
O21	FE	O31	N31	84.7°	90.0°
O21	FE	O32	C31	156.6°	90.0°
FE	O21	N21	C19	177.4°	90.0°
FE	O21	N21	C21	5.5°	90.0°
O22	FE	O31	O32	101.9°	90.0°
O22	FE	O11	N11	164.9°	90.0°
O22	FE	O12	C11	40.9°	90.0°
O22	FE	O21	N21	6.3°	90.0°
O22	FE	O31	N31	104.5°	90.0°
O22	FE	O32	C31	73.4°	90.0°
FE	O22	C21	N21	5.2°	90.0°
FE	O22	C21	C22	177.5°	90.0°
O31	FE	O11	N11	121.4°	90.0°
O31	FE	O12	C11	71.8°	90.0°
O31	FE	O21	N21	25.3°	90.0°
O31	FE	O22	C21	177.7°	90.0°
O31	FE	O32	C31	2.6°	90.0°
FE	O31	N31	C29	178.9°	90.0°
FE	O31	N31	C31	2.3°	90.0°
O32	FE	O11	N11	102.0°	90.0°
O32	FE	O12	C11	159.8°	90.0°
O32	FE	O21	N21	105.0°	90.0°
O32	FE	O22	C21	98.5°	90.0°
O32	FE	O31	N31	2.6°	90.0°
FE	O32	C31	N31	2.1°	90.0°
FE	O32	C31	C32	178.7°	90.0°
O11	N11	C11	O12	0.6°	90.0°
O11	N11	C11	C39	179.9°	90.0°
O11	N11	C11	C12	179.3°	90.0°
O11	N11	C39	C40	154.0°	90.0°
O11	N11	C39	H391	88.5°	90.0°
O11	N11	C39	H392	36.6°	90.0°
O12	C11	N11	C12	179.9°	90.0°
O12	C11	N11	C39	179.3°	90.0°
O12	C11	C12	C13	103.3°	90.0°
O12	C11	C12	H121	17.3°	90.0°
O12	C11	C12	H122	136.1°	90.0°
O21	N21	C21	O22	0.3°	90.0°
O21	N21	C19	C18	0.7°	90.0°
O21	N21	C19	C21	176.9°	90.0°
O21	N21	C19	H191	120.0°	90.0°
O21	N21	C19	H192	121.4°	90.0°
O21	N21	C21	C22	177.2°	90.0°
O22	C21	N21	C19	177.3°	90.0°
O22	C21	N21	C22	177.5°	90.0°
O22	C21	C22	C23	1.2°	90.0°
O22	C21	C22	H221	119.7°	90.0°
O22	C21	C22	H222	122.1°	90.0°
O31	N31	C31	O32	0.1°	90.0°
O31	N31	C29	C28	4.3°	90.0°
O31	N31	C29	C31	178.7°	90.0°
O31	N31	C29	H291	124.3°	90.0°
O31	N31	C29	H292	115.8°	90.0°
O31	N31	C31	C32	179.1°	90.0°
O32	C31	N31	C29	178.9°	90.0°
O32	C31	N31	C32	179.3°	90.0°
O32	C31	C32	C33	39.5°	90.0°
O32	C31	C32	H321	71.1°	90.0°
O32	C31	C32	H322	150.2°	90.0°
N11	C11	C12	C13	76.6°	90.0°
N11	C11	C12	H121	162.8°	90.0°
N11	C11	C12	H122	44.0°	90.0°
C11	N11	C39	C40	26.1°	90.0°
C11	N11	C39	H391	91.4°	90.0°
C11	N11	C39	H392	143.5°	90.0°
C39	N11	C11	C12	0.8°	90.0°
N11	C39	C40	H391	117.4°	90.0°
N11	C39	C40	H392	117.5°	90.0°
N11	C39	H391	H392	127.1°	90.0°
N11	C39	C40	C41	90.0°	90.0°
N11	C39	C40	H401	90.0°	90.0°
N11	C39	C40	H402	90.0°	90.0°
C11	C12	C13	H121	120.6°	90.0°
C11	C12	C13	H122	120.6°	90.0°
C11	C12	H121	H122	118.2°	90.0°
C11	C12	C13	C14	68.2°	90.0°
C11	C12	C13	H131	171.0°	90.0°
C11	C12	C13	H132	52.5°	90.0°
C13	C12	H121	H122	118.2°	90.0°
C12	C13	C14	H131	120.8°	90.0°
C12	C13	C14	H132	120.8°	90.0°
C12	C13	H131	H132	117.7°	90.0°
C12	C13	C14	O13	57.9°	90.0°
C12	C13	C14	N12	122.9°	90.0°
H121	C12	C13	C14	52.3°	90.0°
H121	C12	C13	H131	68.4°	90.0°
H121	C12	C13	H132	173.1°	90.0°
H122	C12	C13	C14	171.2°	90.0°
H122	C12	C13	H131	50.4°	90.0°
H122	C12	C13	H132	68.1°	90.0°
C14	C13	H131	H132	117.7°	90.0°
C13	C14	O13	N12	179.2°	90.0°
C13	C14	N12	C15	179.0°	90.0°
C13	C14	N12	H12N	1.0°	90.0°
H131	C13	C14	O13	62.8°	90.0°
H131	C13	C14	N12	116.4°	90.0°
H132	C13	C14	O13	178.7°	90.0°
H132	C13	C14	N12	2.1°	90.0°
O13	C14	N12	C15	0.2°	90.0°
O13	C14	N12	H12N	179.8°	90.0°
C14	N12	C15	H12N	180.0°	90.0°
C14	N12	C15	C16	93.6°	90.0°
C14	N12	C15	H151	26.5°	90.0°
C14	N12	C15	H152	146.3°	90.0°
N12	C15	C16	H151	120.1°	90.0°
N12	C15	C16	H152	120.1°	90.0°
N12	C15	H151	H152	119.6°	90.0°
N12	C15	C16	C17	66.0°	90.0°
N12	C15	C16	H161	54.6°	90.0°
N12	C15	C16	H162	173.4°	90.0°
H12N	N12	C15	C16	86.4°	90.0°
H12N	N12	C15	H151	153.4°	90.0°
H12N	N12	C15	H152	33.7°	90.0°
C16	C15	H151	H152	119.6°	90.0°
C15	C16	C17	H161	120.6°	90.0°
C15	C16	C17	H162	120.6°	90.0°
C15	C16	H161	H162	118.1°	90.0°
C15	C16	C17	C18	179.8°	90.0°
C15	C16	C17	H171	60.3°	90.0°
C15	C16	C17	H172	59.9°	90.0°
H151	C15	C16	C17	173.8°	90.0°
H151	C15	C16	H161	65.6°	90.0°
H151	C15	C16	H162	53.2°	90.0°
H152	C15	C16	C17	54.1°	90.0°
H152	C15	C16	H161	174.7°	90.0°
H152	C15	C16	H162	66.5°	90.0°
C17	C16	H161	H162	118.1°	90.0°
C16	C17	C18	H171	119.9°	90.0°
C16	C17	C18	H172	119.9°	90.0°
C16	C17	C18	C19	138.3°	90.0°
C16	C17	C18	H181	17.9°	90.0°
C16	C17	C18	H182	101.4°	90.0°
C16	C17	H171	H172	120.3°	90.0°
H161	C16	C17	C18	59.2°	90.0°
H161	C16	C17	H171	179.1°	90.0°
H161	C16	C17	H172	60.7°	90.0°
H162	C16	C17	C18	59.6°	90.0°
H162	C16	C17	H171	60.3°	90.0°
H162	C16	C17	H172	179.5°	90.0°
C17	C18	C19	H181	120.4°	90.0°
C17	C18	C19	H182	120.4°	90.0°
C17	C18	H181	H182	118.8°	90.0°
C18	C17	H171	H172	120.2°	90.0°
C17	C18	C19	N21	75.3°	90.0°
C17	C18	C19	H191	164.0°	90.0°
C17	C18	C19	H192	45.4°	90.0°
C19	C18	H181	H182	118.8°	90.0°
C19	C18	C17	H171	101.8°	90.0°
C19	C18	C17	H172	18.4°	90.0°
C18	C19	N21	H191	120.7°	90.0°
C18	C19	N21	H192	120.7°	90.0°
C18	C19	H191	H192	117.9°	90.0°
C18	C19	N21	C21	177.6°	90.0°
H181	C18	C17	H171	137.8°	90.0°
H181	C18	C17	H172	102.0°	90.0°
H181	C18	C19	N21	45.1°	90.0°
H181	C18	C19	H191	75.6°	90.0°
H181	C18	C19	H192	165.8°	90.0°
H182	C18	C17	H171	18.5°	90.0°
H182	C18	C17	H172	138.7°	90.0°
H182	C18	C19	N21	164.4°	90.0°
H182	C18	C19	H191	43.7°	90.0°
H182	C18	C19	H192	75.0°	90.0°
N21	C19	H191	H192	117.8°	90.0°
C19	N21	C21	C22	0.2°	90.0°
H191	C19	N21	C21	56.9°	90.0°
H192	C19	N21	C21	61.7°	90.0°
N21	C21	C22	C23	178.6°	90.0°
N21	C21	C22	H221	57.7°	90.0°
N21	C21	C22	H222	60.5°	90.0°
C21	C22	C23	H221	120.9°	90.0°
C21	C22	C23	H222	120.9°	90.0°
C21	C22	H221	H222	117.2°	90.0°
C21	C22	C23	C24	46.2°	90.0°
C21	C22	C23	H231	74.7°	90.0°
C21	C22	C23	H232	167.1°	90.0°
C23	C22	H221	H222	117.2°	90.0°
C22	C23	C24	H231	120.9°	90.0°
C22	C23	C24	H232	120.9°	90.0°
C22	C23	H231	H232	117.3°	90.0°
C22	C23	C24	O23	46.9°	90.0°
C22	C23	C24	N22	133.1°	90.0°
H221	C22	C23	C24	167.1°	90.0°
H221	C22	C23	H231	46.2°	90.0°
H221	C22	C23	H232	72.1°	90.0°
H222	C22	C23	C24	74.7°	90.0°
H222	C22	C23	H231	164.4°	90.0°
H222	C22	C23	H232	46.1°	90.0°
C24	C23	H231	H232	117.3°	90.0°
C23	C24	O23	N22	180.0°	90.0°
C23	C24	N22	C25	179.5°	90.0°
C23	C24	N22	H22N	0.5°	90.0°
H231	C23	C24	O23	167.8°	90.0°
H231	C23	C24	N22	12.2°	90.0°
H232	C23	C24	O23	74.0°	90.0°
H232	C23	C24	N22	106.0°	90.0°
O23	C24	N22	C25	0.5°	90.0°
O23	C24	N22	H22N	179.5°	90.0°
C24	N22	C25	H22N	180.0°	90.0°
C24	N22	C25	C26	152.0°	90.0°
C24	N22	C25	H251	88.1°	90.0°
C24	N22	C25	H252	32.0°	90.0°
N22	C25	C26	H251	119.9°	90.0°
N22	C25	C26	H252	120.0°	90.0°
N22	C25	H251	H252	120.2°	90.0°
N22	C25	C26	C27	33.9°	90.0°
N22	C25	C26	H261	86.0°	90.0°
N22	C25	C26	H262	153.7°	90.0°
H22N	N22	C25	C26	28.0°	90.0°
H22N	N22	C25	H251	91.9°	90.0°
H22N	N22	C25	H252	148.0°	90.0°
C26	C25	H251	H252	120.2°	90.0°
C25	C26	C27	H261	119.8°	90.0°
C25	C26	C27	H262	119.8°	90.0°
C25	C26	H261	H262	120.5°	90.0°
C25	C26	C27	C28	129.3°	90.0°
C25	C26	C27	H271	8.5°	90.0°
C25	C26	C27	H272	110.0°	90.0°
H251	C25	C26	C27	153.8°	90.0°
H251	C25	C26	H261	34.0°	90.0°
H251	C25	C26	H262	86.4°	90.0°
H252	C25	C26	C27	86.1°	90.0°
H252	C25	C26	H261	154.1°	90.0°
H252	C25	C26	H262	33.7°	90.0°
C27	C26	H261	H262	120.6°	90.0°
C26	C27	C28	H271	120.8°	90.0°
C26	C27	C28	H272	120.8°	90.0°
C26	C27	H271	H272	117.6°	90.0°
C26	C27	C28	C29	175.3°	90.0°
C26	C27	C28	H281	65.0°	90.0°
C26	C27	C28	H282	55.5°	90.0°
H261	C26	C27	C28	110.9°	90.0°
H261	C26	C27	H271	128.3°	90.0°
H261	C26	C27	H272	9.9°	90.0°
H262	C26	C27	C28	9.5°	90.0°
H262	C26	C27	H271	111.3°	90.0°
H262	C26	C27	H272	130.2°	90.0°
C28	C27	H271	H272	117.6°	90.0°
C27	C28	C29	H281	119.7°	90.0°
C27	C28	C29	H282	119.7°	90.0°
C27	C28	H281	H282	120.7°	90.0°
C27	C28	C29	N31	75.5°	90.0°
C27	C28	C29	H291	44.6°	90.0°
C27	C28	C29	H292	164.5°	90.0°
H271	C27	C28	C29	54.5°	90.0°
H271	C27	C28	H281	174.2°	90.0°
H271	C27	C28	H282	65.3°	90.0°
H272	C27	C28	C29	64.0°	90.0°
H272	C27	C28	H281	55.8°	90.0°
H272	C27	C28	H282	176.3°	90.0°
C29	C28	H281	H282	120.8°	90.0°
C28	C29	N31	H291	120.0°	90.0°
C28	C29	N31	H292	120.0°	90.0°
C28	C29	H291	H292	119.9°	90.0°
C28	C29	N31	C31	174.4°	90.0°
H281	C28	C29	N31	164.8°	90.0°
H281	C28	C29	H291	75.2°	90.0°
H281	C28	C29	H292	44.8°	90.0°
H282	C28	C29	N31	44.3°	90.0°
H282	C28	C29	H291	164.3°	90.0°
H282	C28	C29	H292	75.7°	90.0°
N31	C29	H291	H292	119.9°	90.0°
C29	N31	C31	C32	0.4°	90.0°
H291	C29	N31	C31	54.4°	90.0°
H292	C29	N31	C31	65.6°	90.0°
N31	C31	C32	C33	141.2°	90.0°
N31	C31	C32	H321	108.1°	90.0°
N31	C31	C32	H322	30.6°	90.0°
C31	C32	C33	H321	110.6°	90.0°
C31	C32	C33	H322	110.7°	90.0°
C31	C32	H321	H322	142.4°	90.0°
C31	C32	C33	H331	90.0°	90.0°
C31	C32	C33	H332	90.0°	90.0°
C31	C32	C33	H333	90.0°	90.0°
C33	C32	H321	H322	142.4°	90.0°
C32	C33	H331	H332	90.0°	90.0°
C32	C33	H331	H333	90.0°	90.0°
C32	C33	H332	H333	90.0°	90.0°
H321	C32	C33	H331	90.0°	90.0°
H321	C32	C33	H332	90.0°	90.0°
H321	C32	C33	H333	90.0°	90.0°
H322	C32	C33	H331	90.0°	90.0°
H322	C32	C33	H332	90.0°	90.0°
H322	C32	C33	H333	90.0°	90.0°
C40	C39	H391	H392	127.0°	90.0°
C39	C40	C41	H401	90.0°	90.0°
C39	C40	C41	H402	90.0°	90.0°
C39	C40	H401	H402	90.0°	90.0°
C39	C40	C41	C42	90.0°	90.0°
C39	C40	C41	H411	90.0°	90.0°
C39	C40	C41	H412	90.0°	90.0°
H391	C39	C40	C41	90.0°	90.0°
H391	C39	C40	H401	90.0°	90.0°
H391	C39	C40	H402	90.0°	90.0°
H392	C39	C40	C41	90.0°	90.0°
H392	C39	C40	H401	90.0°	90.0°
H392	C39	C40	H402	90.0°	90.0°
H331	C33	H332	H333	90.0°	90.0°
C41	C40	H401	H402	90.0°	90.0°
C40	C41	C42	H411	90.0°	90.0°
C40	C41	C42	H412	90.0°	90.0°
C40	C41	H411	H412	90.0°	90.0°
C40	C41	C42	C43	90.0°	90.0°
C40	C41	C42	H421	90.0°	90.0°
C40	C41	C42	H422	90.0°	90.0°
H401	C40	C41	C42	90.0°	90.0°
H401	C40	C41	H411	90.0°	90.0°
H401	C40	C41	H412	90.0°	90.0°
H402	C40	C41	C42	90.0°	90.0°
H402	C40	C41	H411	90.0°	90.0°
H402	C40	C41	H412	90.0°	90.0°
C42	C41	H411	H412	90.0°	90.0°
C41	C42	C43	H421	90.0°	90.0°
C41	C42	C43	H422	90.0°	90.0°
C41	C42	H421	H422	90.0°	90.0°
C41	C42	C43	N44	90.0°	90.0°
C41	C42	C43	H431	90.0°	90.0°
C41	C42	C43	H432	90.0°	90.0°
H411	C41	C42	C43	90.0°	90.0°
H411	C41	C42	H421	90.0°	90.0°
H411	C41	C42	H422	90.0°	90.0°
H412	C41	C42	C43	90.0°	90.0°
H412	C41	C42	H421	90.0°	90.0°
H412	C41	C42	H422	90.0°	90.0°
C43	C42	H421	H422	90.0°	90.0°
C42	C43	N44	H431	90.0°	90.0°
C42	C43	N44	H432	90.0°	90.0°
C42	C43	H431	H432	90.0°	90.0°
C42	C43	N44	O45	90.0°	90.0°
C42	C43	N44	H44N	90.0°	90.0°
H421	C42	C43	N44	90.0°	90.0°
H421	C42	C43	H431	90.0°	90.0°
H421	C42	C43	H432	90.0°	90.0°
H422	C42	C43	N44	90.0°	90.0°
H422	C42	C43	H431	90.0°	90.0°
H422	C42	C43	H432	90.0°	90.0°
N44	C43	H431	H432	90.0°	90.0°
C43	N44	O45	H44N	90.0°	90.0°
C43	N44	O45	S46	90.0°	90.0°
H431	C43	N44	O45	90.0°	90.0°
H431	C43	N44	H44N	90.0°	90.0°
H432	C43	N44	O45	90.0°	90.0°
H432	C43	N44	H44N	90.0°	90.0°
N44	O45	S46	O47	90.0°	90.0°
N44	O45	S46	O48	90.0°	90.0°
N44	O45	S46	C49	90.0°	90.0°
H44N	N44	O45	S46	90.0°	90.0°
O45	S46	O47	O48	90.0°	90.0°
O45	S46	O47	C49	90.0°	90.0°
O45	S46	O48	C49	90.0°	90.0°
O45	S46	C49	H491	90.0°	90.0°
O45	S46	C49	H492	90.0°	90.0°
O45	S46	C49	H493	90.0°	90.0°
O47	S46	O48	C49	90.0°	90.0°
O47	S46	C49	H491	90.0°	90.0°
O47	S46	C49	H492	90.0°	90.0°
O47	S46	C49	H493	90.0°	90.0°
O48	S46	C49	H491	90.0°	90.0°
O48	S46	C49	H492	90.0°	90.0°
O48	S46	C49	H493	90.0°	90.0°
S46	C49	H491	H492	90.0°	90.0°
S46	C49	H491	H493	90.0°	90.0°
S46	C49	H492	H493	90.0°	90.0°
H491	C49	H492	H493	90.0°	90.0°

Definition date:	2001-10-16
Last modified:	2023-09-23
Release status:	REL
Processing site:	RCSB