XY1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	O	doub	1.21Å	1.22Å
C	C26	sing	1.48Å	1.51Å
C	OXT	sing	1.35Å	1.70Å
C26	C25	sing	1.40Å	1.39Å	Aromatic
C26	C27	doub	1.40Å	1.40Å	Aromatic
C25	C24	doub	1.37Å	1.39Å	Aromatic
C24	C23	sing	1.40Å	1.39Å	Aromatic
C27	C28	sing	1.37Å	1.40Å	Aromatic
C28	C23	doub	1.40Å	1.39Å	Aromatic
C23	N21	sing	1.37Å	1.36Å
N21	N20	doub	1.29Å	1.30Å
N20	C18	sing	1.36Å	1.36Å
C18	C17	sing	1.40Å	1.38Å	Aromatic
C18	C19	doub	1.40Å	1.38Å	Aromatic
C17	O22	sing	1.36Å	1.36Å
C17	C16	doub	1.39Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
C15	C9	doub	1.39Å	1.39Å	Aromatic
C19	C9	sing	1.38Å	1.38Å	Aromatic
C9	C14	sing	1.51Å	1.51Å
C14	C12	sing	1.53Å	1.52Å
C12	N	sing	1.47Å	1.46Å
OXT	HXT	sing	0.97Å	0.95Å
C25	H25	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
C24	H24	sing	1.08Å	1.08Å
C28	H28	sing	1.08Å	1.08Å
C19	H19	sing	1.08Å	1.08Å
O22	H22	sing	0.97Å	0.95Å
C16	H16	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C14	H141	sing	1.09Å	1.10Å
C14	H142	sing	1.09Å	1.10Å
C12	H121	sing	1.09Å	1.10Å
C12	H122	sing	1.09Å	1.10Å
N	H	sing	1.01Å	1.00Å
N	H2	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	C26	119.9°	120.0°
O	C	OXT	92.1°	120.0°
C26	C	OXT	118.3°	120.0°
C	C26	C25	117.1°	120.0°
C	C26	C27	123.9°	120.0°
C	OXT	HXT	109.5°	117.0°
C25	C26	C27	119.0°	120.0°
C26	C25	C24	120.5°	120.0°
C26	C25	H25	119.7°	120.0°
C26	C27	C28	120.4°	120.0°
C26	C27	H27	119.8°	120.0°
C25	C24	C23	120.8°	120.0°
C24	C25	H25	119.7°	120.1°
C25	C24	H24	119.6°	119.9°
C24	C23	C28	119.6°	120.0°
C24	C23	N21	115.8°	120.0°
C23	C24	H24	119.6°	120.0°
C27	C28	C23	119.7°	120.0°
C28	C27	H27	119.8°	120.0°
C27	C28	H28	120.2°	120.1°
C28	C23	N21	124.6°	120.1°
C23	C28	H28	120.1°	120.0°
C23	N21	N20	111.5°	120.0°
N21	N20	C18	128.1°	120.1°
N20	C18	C17	123.6°	120.2°
N20	C18	C19	116.3°	120.1°
C17	C18	C19	120.1°	119.6°
C18	C17	O22	120.7°	120.2°
C18	C17	C16	119.3°	119.7°
C18	C19	C9	120.7°	119.8°
C18	C19	H19	119.7°	120.1°
O22	C17	C16	120.0°	120.1°
C17	O22	H22	109.5°	114.1°
C17	C16	C15	120.6°	120.1°
C17	C16	H16	119.7°	120.0°
C16	C15	C9	119.5°	120.4°
C15	C16	H16	119.7°	119.9°
C16	C15	H15	120.3°	119.8°
C15	C9	C19	119.9°	120.4°
C15	C9	C14	121.3°	119.8°
C9	C15	H15	120.2°	119.8°
C19	C9	C14	118.8°	119.8°
C9	C19	H19	119.7°	120.0°
C9	C14	C12	114.5°	109.5°
C9	C14	H141	108.2°	109.4°
C9	C14	H142	108.2°	109.5°
C14	C12	N	101.8°	109.5°
C12	C14	H141	108.2°	109.5°
C12	C14	H142	108.2°	109.4°
C14	C12	H121	111.4°	109.5°
C14	C12	H122	111.3°	109.5°
N	C12	H121	111.4°	109.5°
N	C12	H122	111.4°	109.5°
C12	N	H	109.5°	111.0°
C12	N	H2	109.5°	111.0°
H141	C14	H142	109.4°	109.5°
H121	C12	H122	109.5°	109.4°
H	N	H2	109.4°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	C26	OXT	110.9°	179.7°
O	C	C26	C25	157.7°	0.0°
O	C	C26	C27	22.2°	179.7°
O	C	OXT	HXT	0.0°	0.0°
C	C26	C25	C27	179.9°	179.7°
C	C26	C25	C24	179.6°	180.0°
C	C26	C27	C28	179.5°	180.0°
C26	C	OXT	HXT	125.8°	179.8°
C	C26	C25	H25	0.4°	0.1°
C	C26	C27	H27	0.5°	0.1°
OXT	C	C26	C25	91.4°	179.7°
OXT	C	C26	C27	88.6°	0.0°
C26	C25	C24	H25	180.0°	179.9°
C26	C25	C24	C23	0.4°	0.0°
C25	C26	C27	C28	0.6°	0.3°
C25	C26	C27	H27	179.4°	179.8°
C26	C25	C24	H24	179.6°	179.9°
C27	C26	C25	C24	0.5°	0.3°
C26	C27	C28	H27	180.0°	179.9°
C26	C27	C28	C23	0.5°	0.0°
C27	C26	C25	H25	179.5°	179.8°
C26	C27	C28	H28	179.5°	180.0°
C25	C24	C23	H24	180.0°	180.0°
C25	C24	C23	C28	0.3°	0.3°
C25	C24	C23	N21	179.8°	180.0°
C24	C23	C28	C27	0.4°	0.3°
C24	C23	C28	N21	179.4°	179.7°
C24	C23	N21	N20	0.4°	180.0°
C23	C24	C25	H25	179.6°	180.0°
C24	C23	C28	H28	179.6°	179.8°
C27	C28	C23	H28	180.0°	180.0°
C27	C28	C23	N21	179.8°	180.0°
C28	C23	N21	N20	179.8°	0.3°
C23	C28	C27	H27	179.5°	180.0°
C28	C23	C24	H24	179.7°	179.8°
C23	N21	N20	C18	179.6°	180.0°
N21	C23	C24	H24	0.2°	0.0°
N21	C23	C28	H28	0.2°	0.0°
N21	N20	C18	C17	0.8°	180.0°
N21	N20	C18	C19	179.5°	0.3°
N20	C18	C17	C19	179.6°	179.8°
N20	C18	C17	O22	0.6°	0.1°
N20	C18	C17	C16	179.5°	180.0°
N20	C18	C19	C9	179.9°	179.7°
N20	C18	C19	H19	0.1°	0.0°
C18	C17	O22	C16	179.9°	179.9°
C18	C17	C16	C15	0.2°	0.1°
C17	C18	C19	C9	0.3°	0.5°
C17	C18	C19	H19	179.7°	179.8°
C18	C17	O22	H22	180.0°	89.9°
C18	C17	C16	H16	179.8°	180.0°
C19	C18	C17	O22	179.7°	179.7°
C19	C18	C17	C16	0.2°	0.2°
C18	C19	C9	C15	0.7°	0.6°
C18	C19	C9	H19	180.0°	179.7°
C18	C19	C9	C14	178.9°	179.7°
O22	C17	C16	C15	179.7°	179.9°
O22	C17	C16	H16	0.3°	0.1°
C17	C16	C15	H16	180.0°	179.9°
C17	C16	C15	C9	0.3°	0.0°
C16	C17	O22	H22	0.1°	89.9°
C17	C16	C15	H15	179.7°	179.9°
C16	C15	C9	H15	180.0°	179.9°
C16	C15	C9	C19	0.7°	0.3°
C16	C15	C9	C14	178.8°	180.0°
C15	C9	C19	C14	178.1°	179.7°
C15	C9	C14	C12	76.7°	90.0°
C15	C9	C19	H19	179.3°	179.7°
C9	C15	C16	H16	179.7°	179.9°
C15	C9	C14	H141	162.5°	150.0°
C15	C9	C14	H142	44.1°	30.0°
C19	C9	C14	C12	105.2°	89.8°
C19	C9	C15	H15	179.3°	179.8°
C19	C9	C14	H141	15.6°	30.3°
C19	C9	C14	H142	134.1°	150.3°
C9	C14	C12	H141	120.8°	120.0°
C9	C14	C12	H142	120.8°	120.0°
C9	C14	C12	N	166.4°	180.0°
C14	C9	C19	H19	1.1°	0.0°
C14	C9	C15	H15	1.2°	0.0°
C9	C14	H141	H142	117.7°	120.0°
C9	C14	C12	H121	74.8°	59.9°
C9	C14	C12	H122	47.7°	60.0°
C14	C12	N	H121	118.8°	120.1°
C14	C12	N	H122	118.7°	120.0°
C12	C14	H141	H142	117.7°	120.0°
C14	C12	H121	H122	123.6°	120.0°
C14	C12	N	H	180.0°	56.0°
C14	C12	N	H2	60.0°	180.0°
N	C12	C14	H141	45.7°	60.0°
N	C12	C14	H142	72.8°	60.0°
N	C12	H121	H122	123.6°	120.0°
C12	N	H	H2	120.0°	124.0°
H25	C25	C24	H24	0.4°	0.0°
H27	C27	C28	H28	0.6°	0.0°
H16	C16	C15	H15	0.3°	0.0°
H141	C14	C12	H121	164.4°	179.9°
H141	C14	C12	H122	73.1°	60.0°
H142	C14	C12	H121	46.0°	60.0°
H142	C14	C12	H122	168.4°	180.0°
H121	C12	N	H	61.2°	64.0°
H121	C12	N	H2	178.8°	60.0°
H122	C12	N	H	61.3°	176.1°
H122	C12	N	H2	58.8°	60.0°

Release date:	2014-03-26
Definition date:	2013-03-12
Last modified:	2024-09-27
Release status:	REL
Processing site:	EBI
Derived from:	4BEO