Y27

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C22	doub	1.21Å	1.23Å
C22	C31	sing	1.51Å	1.51Å
C22	N21	sing	1.35Å	1.42Å
C31	C36	sing	1.53Å	1.53Å
C31	C32	sing	1.53Å	1.54Å
C31	H31	sing	1.09Å	1.11Å
C36	C35	sing	1.53Å	1.53Å
C36	H361	sing	1.09Å	1.12Å
C36	H362	sing	1.09Å	1.12Å
C35	C34	sing	1.53Å	1.53Å
C35	H351	sing	1.09Å	1.12Å
C35	H352	sing	1.09Å	1.12Å
C34	C33	sing	1.53Å	1.55Å
C34	C41	sing	1.53Å	1.56Å
C34	H34	sing	1.09Å	1.12Å
C33	C32	sing	1.53Å	1.57Å
C33	H331	sing	1.09Å	1.11Å
C33	H332	sing	1.09Å	1.12Å
C32	H321	sing	1.09Å	1.12Å
C32	H322	sing	1.09Å	1.11Å
C41	C42	sing	1.53Å	1.54Å
C41	N43	sing	1.47Å	1.51Å
C41	H41	sing	1.09Å	1.11Å
C42	H421	sing	1.09Å	1.11Å
C42	H422	sing	1.09Å	1.12Å
C42	H423	sing	1.09Å	1.11Å
N43	H431	sing	1.01Å	1.02Å
N43	H432	sing	1.01Å	1.02Å
N21	C14	sing	1.40Å	1.44Å
N21	H21	sing	0.97Å	1.02Å
C14	C15	doub	1.39Å	1.40Å	Aromatic
C14	C13	sing	1.39Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.40Å	Aromatic
C15	H15	sing	1.08Å	1.10Å
C16	N11	doub	1.32Å	1.35Å	Aromatic
C16	H16	sing	1.08Å	1.10Å
N11	C12	sing	1.32Å	1.34Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C12	H12	sing	1.08Å	1.10Å
C13	H13	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	C22	C31	123.3°	120.0°
O23	C22	N21	123.0°	120.0°
C31	C22	N21	113.6°	120.0°
C22	C31	C36	109.5°	109.4°
C22	C31	C32	113.3°	109.5°
C22	C31	H31	107.6°	109.5°
C22	N21	C14	127.0°	120.0°
C22	N21	H21	115.7°	120.0°
C36	C31	C32	111.8°	109.4°
C36	C31	H31	109.3°	109.5°
C31	C36	C35	110.0°	109.4°
C31	C36	H361	112.0°	109.5°
C31	C36	H362	112.0°	109.4°
C32	C31	H31	105.2°	109.5°
C31	C32	C33	112.1°	109.5°
C31	C32	H321	111.3°	109.5°
C31	C32	H322	111.3°	109.5°
C35	C36	H361	112.0°	109.5°
C35	C36	H362	112.0°	109.5°
C36	C35	C34	106.9°	109.5°
C36	C35	H351	113.2°	109.4°
C36	C35	H352	113.2°	109.5°
H361	C36	H362	98.4°	109.5°
C34	C35	H351	113.2°	109.5°
C34	C35	H352	113.2°	109.5°
C35	C34	C33	109.5°	109.5°
C35	C34	C41	109.3°	109.5°
C35	C34	H34	112.2°	109.5°
H351	C35	H352	97.3°	109.5°
C33	C34	C41	115.9°	109.5°
C33	C34	H34	104.9°	109.5°
C34	C33	C32	112.3°	109.5°
C34	C33	H331	111.2°	109.5°
C34	C33	H332	111.2°	109.5°
C41	C34	H34	105.0°	109.5°
C34	C41	C42	110.6°	109.5°
C34	C41	N43	111.6°	109.5°
C34	C41	H41	107.1°	109.4°
C32	C33	H331	111.2°	109.5°
C32	C33	H332	111.2°	109.5°
C33	C32	H321	111.2°	109.4°
C33	C32	H322	111.2°	109.5°
H331	C33	H332	99.2°	109.4°
H321	C32	H322	99.1°	109.4°
C42	C41	N43	109.2°	109.5°
C42	C41	H41	109.6°	109.4°
C41	C42	H421	111.8°	109.4°
C41	C42	H422	110.6°	109.5°
C41	C42	H423	111.8°	109.5°
N43	C41	H41	108.6°	109.5°
C41	N43	H431	111.5°	106.7°
C41	N43	H432	111.6°	106.7°
H421	C42	H422	111.8°	109.5°
H421	C42	H423	98.6°	109.5°
H422	C42	H423	111.8°	109.5°
H431	N43	H432	111.4°	106.7°
C14	N21	H21	117.3°	120.0°
N21	C14	C15	115.7°	120.9°
N21	C14	C13	123.3°	120.9°
C15	C14	C13	121.0°	118.3°
C14	C15	C16	116.1°	119.0°
C14	C15	H15	122.2°	120.4°
C14	C13	C12	118.6°	119.1°
C14	C13	H13	122.0°	120.4°
C16	C15	H15	121.7°	120.5°
C15	C16	N11	122.2°	120.9°
C15	C16	H16	120.7°	119.5°
N11	C16	H16	117.1°	119.6°
C16	N11	C12	122.3°	121.9°
N11	C12	C13	119.8°	120.8°
N11	C12	H12	118.5°	119.6°
C13	C12	H12	121.7°	119.6°
C12	C13	H13	119.4°	120.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C22	C31	N21	178.7°	180.0°
O23	C22	C31	C36	41.8°	0.0°
O23	C22	C31	C32	83.6°	120.0°
O23	C22	C31	H31	160.6°	120.0°
O23	C22	N21	C14	16.4°	5.5°
O23	C22	N21	H21	163.6°	174.6°
C22	C31	C36	C32	126.3°	120.0°
C22	C31	C36	H31	117.7°	120.0°
C22	C31	C32	H31	117.3°	120.0°
C22	C31	C36	C35	174.9°	180.0°
C22	C31	C36	H361	59.9°	59.9°
C22	C31	C36	H362	49.6°	60.1°
C22	C31	C32	C33	172.4°	180.0°
C22	C31	C32	H321	62.3°	60.0°
C22	C31	C32	H322	47.1°	60.0°
C31	C22	N21	C14	162.4°	174.5°
C31	C22	N21	H21	17.6°	5.4°
N21	C22	C31	C36	136.9°	180.0°
N21	C22	C31	C32	97.6°	60.1°
N21	C22	C31	H31	18.2°	60.0°
C22	N21	C14	H21	180.0°	179.9°
C22	N21	C14	C15	169.2°	32.8°
C22	N21	C14	C13	10.2°	147.6°
C36	C31	C32	H31	118.5°	120.0°
C31	C36	C35	H361	125.3°	120.0°
C31	C36	C35	H362	125.3°	119.9°
C31	C36	H361	H362	117.9°	120.0°
C31	C36	C35	C34	66.4°	60.0°
C31	C36	C35	H351	168.3°	180.0°
C31	C36	C35	H352	58.8°	60.0°
C36	C31	C32	C33	48.2°	60.0°
C36	C31	C32	H321	173.5°	59.9°
C36	C31	C32	H322	77.1°	179.9°
C32	C31	C36	C35	58.8°	60.0°
C32	C31	C36	H361	66.5°	60.0°
C32	C31	C36	H362	176.0°	180.0°
C31	C32	C33	C34	47.0°	60.0°
C31	C32	C33	H321	125.3°	120.0°
C31	C32	C33	H322	125.3°	120.0°
C31	C32	C33	H331	172.3°	60.0°
C31	C32	C33	H332	78.2°	180.0°
C31	C32	H321	H322	117.2°	120.0°
H31	C31	C36	C35	57.2°	60.0°
H31	C31	C36	H361	177.5°	179.9°
H31	C31	C36	H362	68.0°	59.9°
H31	C31	C32	C33	70.3°	60.0°
H31	C31	C32	H321	55.0°	180.0°
H31	C31	C32	H322	164.4°	60.0°
C35	C36	H361	H362	117.9°	120.0°
C36	C35	C34	H351	125.3°	120.0°
C36	C35	C34	H352	125.3°	120.0°
C36	C35	H351	H352	119.1°	120.0°
C36	C35	C34	C33	64.4°	60.0°
C36	C35	C34	C41	167.6°	NaN°
C36	C35	C34	H34	51.5°	60.0°
H361	C36	C35	C34	58.8°	60.0°
H361	C36	C35	H351	66.4°	60.0°
H361	C36	C35	H352	175.9°	180.0°
H362	C36	C35	C34	168.3°	180.0°
H362	C36	C35	H351	43.1°	60.1°
H362	C36	C35	H352	66.5°	60.0°
C34	C35	H351	H352	119.1°	120.0°
C35	C34	C33	C41	124.1°	120.0°
C35	C34	C33	H34	120.5°	120.0°
C35	C34	C41	H34	120.5°	120.0°
C35	C34	C33	C32	55.7°	60.0°
C35	C34	C33	H331	179.1°	60.0°
C35	C34	C33	H332	69.6°	180.0°
C35	C34	C41	C42	79.9°	180.0°
C35	C34	C41	N43	158.3°	60.0°
C35	C34	C41	H41	39.5°	60.0°
H351	C35	C34	C33	170.3°	180.0°
H351	C35	C34	C41	42.3°	60.0°
H351	C35	C34	H34	73.7°	60.0°
H352	C35	C34	C33	60.8°	60.0°
H352	C35	C34	C41	67.1°	60.0°
H352	C35	C34	H34	176.8°	180.0°
C33	C34	C41	H34	115.2°	120.0°
C34	C33	C32	H331	125.2°	120.0°
C34	C33	C32	H332	125.3°	120.0°
C34	C33	H331	H332	117.1°	119.9°
C34	C33	C32	H321	172.3°	60.0°
C34	C33	C32	H322	78.3°	180.0°
C33	C34	C41	C42	155.8°	60.0°
C33	C34	C41	N43	34.1°	60.0°
C33	C34	C41	H41	84.7°	180.0°
C41	C34	C33	C32	179.8°	180.0°
C41	C34	C33	H331	54.9°	60.0°
C41	C34	C33	H332	54.5°	60.0°
C34	C41	C42	N43	123.2°	120.1°
C34	C41	C42	H41	117.9°	120.0°
C34	C41	N43	H41	117.9°	120.0°
C34	C41	C42	H421	54.8°	60.0°
C34	C41	C42	H422	180.0°	59.9°
C34	C41	C42	H423	54.7°	180.0°
C34	C41	N43	H431	54.7°	60.0°
C34	C41	N43	H432	180.0°	53.7°
H34	C34	C33	C32	64.9°	60.1°
H34	C34	C33	H331	60.4°	179.9°
H34	C34	C33	H332	169.9°	60.0°
H34	C34	C41	C42	40.6°	60.0°
H34	C34	C41	N43	81.2°	180.0°
H34	C34	C41	H41	160.0°	60.0°
C32	C33	H331	H332	117.1°	120.1°
C33	C32	H321	H322	117.1°	119.9°
H331	C33	C32	H321	62.4°	180.0°
H331	C33	C32	H322	47.0°	60.0°
H332	C33	C32	H321	47.1°	60.0°
H332	C33	C32	H322	156.5°	59.9°
C42	C41	N43	H41	119.5°	120.0°
C41	C42	H421	H422	124.6°	120.0°
C41	C42	H421	H423	117.7°	120.0°
C41	C42	H422	H423	125.3°	120.1°
C42	C41	N43	H431	177.3°	60.0°
C42	C41	N43	H432	57.4°	173.8°
N43	C41	C42	H421	68.4°	60.0°
N43	C41	C42	H422	56.8°	180.0°
N43	C41	C42	H423	177.9°	60.0°
C41	N43	H431	H432	125.4°	113.8°
H41	C41	C42	H421	172.7°	180.0°
H41	C41	C42	H422	62.1°	60.0°
H41	C41	C42	H423	63.2°	60.0°
H41	C41	N43	H431	63.1°	180.0°
H41	C41	N43	H432	62.1°	66.3°
H421	C42	H422	H423	109.4°	120.0°
N21	C14	C15	C13	179.4°	179.7°
N21	C14	C15	C16	179.2°	179.8°
N21	C14	C15	H15	0.8°	0.3°
N21	C14	C13	C12	179.6°	180.0°
N21	C14	C13	H13	0.4°	0.1°
H21	N21	C14	C15	10.8°	147.2°
H21	N21	C14	C13	169.8°	32.5°
C14	C15	C16	H15	180.0°	179.5°
C14	C15	C16	N11	0.8°	0.5°
C14	C15	C16	H16	179.2°	179.7°
C15	C14	C13	C12	0.3°	0.3°
C15	C14	C13	H13	179.7°	179.8°
C13	C14	C15	C16	0.2°	0.6°
C13	C14	C15	H15	179.8°	180.0°
C14	C13	C12	N11	0.3°	0.0°
C14	C13	C12	H13	180.0°	179.9°
C14	C13	C12	H12	179.7°	179.9°
C15	C16	N11	H16	180.0°	179.8°
C15	C16	N11	C12	0.9°	0.2°
H15	C15	C16	N11	179.2°	180.0°
H15	C15	C16	H16	0.8°	0.2°
C16	N11	C12	C13	0.3°	0.1°
C16	N11	C12	H12	179.7°	180.0°
H16	C16	N11	C12	179.1°	180.0°
N11	C12	C13	H12	180.0°	179.9°
N11	C12	C13	H13	179.8°	179.9°
H12	C12	C13	H13	0.3°	0.1°

Definition date:	2003-08-25
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	1Q8T