1CM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C22	doub	1.21Å	1.22Å
C22	C31	sing	1.51Å	1.50Å
C22	N21	sing	1.35Å	1.37Å
C31	C36	sing	1.53Å	1.55Å
C31	C32	sing	1.51Å	1.53Å
C31	H31	sing	1.09Å	1.10Å
C36	C35	sing	1.53Å	1.54Å
C36	H361	sing	1.09Å	1.10Å
C36	H362	sing	1.09Å	1.10Å
C35	H351	sing	1.09Å	1.10Å
C35	H352	sing	1.09Å	1.10Å
C35	H353	sing	1.09Å	1.10Å
C33	C32	doub	1.38Å	1.41Å	Aromatic
C33	C11	sing	1.38Å	1.40Å	Aromatic
C33	H33	sing	1.08Å	1.08Å
C32	C10	sing	1.38Å	1.42Å	Aromatic
C41	C42	sing	1.38Å	1.41Å	Aromatic
C41	C10	doub	1.38Å	1.41Å	Aromatic
C41	H41	sing	1.08Å	1.08Å
C42	C11	doub	1.38Å	1.41Å	Aromatic
C42	H42	sing	1.08Å	1.08Å
N21	C14	sing	1.40Å	1.40Å
N21	H21	sing	0.97Å	1.00Å
C14	C15	doub	1.39Å	1.41Å	Aromatic
C14	C13	sing	1.39Å	1.42Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C15	H15	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C16	N11	doub	1.32Å	1.33Å	Aromatic
C16	H16	sing	1.08Å	1.08Å
N11	C12	sing	1.32Å	1.35Å	Aromatic
C12	C13	doub	1.38Å	1.36Å	Aromatic
C12	H12	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	C22	C31	118.8°	120.0°
O23	C22	N21	122.9°	120.0°
C31	C22	N21	118.3°	120.0°
C22	C31	C36	110.2°	109.5°
C22	C31	C32	107.8°	109.4°
C22	C31	H31	111.2°	109.4°
C22	N21	C14	125.8°	120.0°
C22	N21	H21	117.1°	120.0°
C36	C31	C32	112.6°	109.5°
C36	C31	H31	106.3°	109.5°
C31	C36	C35	110.7°	109.4°
C31	C36	H361	108.8°	109.5°
C31	C36	H362	109.1°	109.5°
C32	C31	H31	108.7°	109.5°
C31	C32	C33	118.7°	120.0°
C31	C32	C10	122.0°	120.0°
C35	C36	H361	108.8°	109.5°
C35	C36	H362	109.1°	109.4°
C36	C35	H351	109.4°	109.4°
C36	C35	H352	109.5°	109.4°
C36	C35	H353	109.5°	109.5°
H361	C36	H362	110.4°	109.5°
H351	C35	H352	109.5°	109.5°
H351	C35	H353	109.5°	109.5°
H352	C35	H353	109.5°	109.5°
C32	C33	C11	120.5°	120.0°
C32	C33	H33	119.7°	120.0°
C33	C32	C10	119.4°	120.0°
C11	C33	H33	119.7°	120.0°
C33	C11	C42	119.9°	120.0°
C33	C11	H11	120.0°	120.0°
C32	C10	C41	119.9°	120.0°
C32	C10	H10	120.0°	120.0°
C42	C41	C10	120.1°	120.0°
C42	C41	H41	119.9°	120.0°
C41	C42	C11	120.1°	120.0°
C41	C42	H42	119.9°	120.0°
C10	C41	H41	119.9°	120.0°
C41	C10	H10	120.0°	120.0°
C11	C42	H42	120.0°	120.0°
C42	C11	H11	120.0°	120.0°
C14	N21	H21	117.1°	119.9°
N21	C14	C15	118.4°	120.9°
N21	C14	C13	122.5°	120.9°
C15	C14	C13	119.1°	118.3°
C14	C15	C16	118.7°	119.1°
C14	C15	H15	120.7°	120.5°
C14	C13	C12	118.9°	119.1°
C14	C13	H13	120.6°	120.4°
C16	C15	H15	120.6°	120.4°
C15	C16	N11	119.8°	120.8°
C15	C16	H16	120.1°	119.6°
N11	C16	H16	120.1°	119.7°
C16	N11	C12	123.8°	121.9°
N11	C12	C13	119.7°	120.8°
N11	C12	H12	120.1°	119.5°
C13	C12	H12	120.2°	119.6°
C12	C13	H13	120.6°	120.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C22	C31	N21	179.9°	180.0°
O23	C22	C31	C36	122.9°	28.6°
O23	C22	C31	C32	113.8°	91.5°
O23	C22	C31	H31	5.3°	148.6°
O23	C22	N21	C14	0.3°	5.3°
O23	C22	N21	H21	179.7°	174.6°
C22	C31	C36	C32	120.4°	120.0°
C22	C31	C36	H31	120.6°	120.0°
C22	C31	C32	H31	120.7°	119.9°
C22	C31	C36	C35	63.7°	173.1°
C22	C31	C36	H361	55.8°	53.1°
C22	C31	C36	H362	176.3°	67.0°
C22	C31	C32	C33	76.7°	120.0°
C22	C31	C32	C10	103.3°	59.8°
C31	C22	N21	C14	179.8°	174.6°
C31	C22	N21	H21	0.1°	5.4°
N21	C22	C31	C36	57.2°	151.4°
N21	C22	C31	C32	66.1°	88.6°
N21	C22	C31	H31	174.8°	31.4°
C22	N21	C14	H21	180.0°	179.9°
C22	N21	C14	C15	179.5°	146.7°
C22	N21	C14	C13	0.9°	32.9°
C36	C31	C32	H31	117.5°	120.1°
C31	C36	C35	H361	119.5°	120.0°
C31	C36	C35	H362	120.0°	120.0°
C31	C36	H361	H362	119.7°	120.1°
C31	C36	C35	H351	55.7°	172.5°
C31	C36	C35	H352	175.7°	52.6°
C31	C36	C35	H353	64.3°	67.4°
C36	C31	C32	C33	161.6°	120.0°
C36	C31	C32	C10	18.5°	60.2°
C32	C31	C36	C35	175.9°	66.9°
C32	C31	C36	H361	64.7°	173.1°
C32	C31	C36	H362	55.9°	53.0°
C31	C32	C33	C10	180.0°	179.8°
C31	C32	C33	C11	179.9°	180.0°
C31	C32	C33	H33	0.1°	0.0°
C31	C32	C10	C41	179.8°	179.8°
C31	C32	C10	H10	0.2°	0.2°
H31	C31	C36	C35	57.0°	53.1°
H31	C31	C36	H361	176.4°	66.9°
H31	C31	C36	H362	63.1°	173.0°
H31	C31	C32	C33	44.0°	0.1°
H31	C31	C32	C10	136.0°	179.7°
C35	C36	H361	H362	119.7°	120.0°
C36	C35	H351	H352	120.0°	119.9°
C36	C35	H351	H353	120.0°	120.0°
C36	C35	H352	H353	120.0°	120.0°
H361	C36	C35	H351	63.7°	52.6°
H361	C36	C35	H352	56.3°	67.4°
H361	C36	C35	H353	176.3°	172.6°
H362	C36	C35	H351	175.7°	67.5°
H362	C36	C35	H352	64.3°	172.6°
H362	C36	C35	H353	55.7°	52.6°
H351	C35	H352	H353	120.0°	120.1°
C32	C33	C11	H33	180.0°	180.0°
C33	C32	C10	C41	0.2°	0.4°
C32	C33	C11	C42	0.0°	0.0°
C32	C33	C11	H11	180.0°	180.0°
C33	C32	C10	H10	179.8°	180.0°
C11	C33	C32	C10	0.1°	0.2°
C33	C11	C42	C41	0.1°	0.0°
C33	C11	C42	H11	180.0°	180.0°
C33	C11	C42	H42	179.9°	179.9°
H33	C33	C32	C10	179.9°	179.8°
H33	C33	C11	C42	180.0°	180.0°
H33	C33	C11	H11	0.0°	0.1°
C32	C10	C41	C42	0.1°	0.4°
C32	C10	C41	H10	180.0°	179.6°
C32	C10	C41	H41	179.9°	179.7°
C42	C41	C10	H41	180.0°	179.9°
C41	C42	C11	H42	180.0°	179.9°
C41	C42	C11	H11	179.9°	180.0°
C42	C41	C10	H10	179.9°	180.0°
C10	C41	C42	C11	0.1°	0.2°
C10	C41	C42	H42	180.0°	179.9°
H41	C41	C42	C11	180.0°	179.9°
H41	C41	C42	H42	0.0°	0.0°
H41	C41	C10	H10	0.1°	0.1°
H42	C42	C11	H11	0.0°	0.1°
N21	C14	C15	C13	179.7°	179.6°
N21	C14	C15	C16	179.7°	179.9°
N21	C14	C15	H15	0.3°	0.1°
N21	C14	C13	C12	179.6°	179.8°
N21	C14	C13	H13	0.4°	0.4°
H21	N21	C14	C15	0.6°	33.4°
H21	N21	C14	C13	179.1°	147.0°
C14	C15	C16	H15	180.0°	179.9°
C14	C15	C16	N11	0.1°	0.1°
C14	C15	C16	H16	179.9°	180.0°
C15	C14	C13	C12	0.0°	0.5°
C15	C14	C13	H13	180.0°	180.0°
C13	C14	C15	C16	0.0°	0.3°
C13	C14	C15	H15	180.0°	179.7°
C14	C13	C12	N11	0.0°	0.5°
C14	C13	C12	H13	180.0°	179.5°
C14	C13	C12	H12	180.0°	179.7°
C15	C16	N11	H16	180.0°	180.0°
C15	C16	N11	C12	0.1°	0.0°
H15	C15	C16	N11	179.9°	180.0°
H15	C15	C16	H16	0.1°	0.0°
C16	N11	C12	C13	0.1°	0.3°
C16	N11	C12	H12	179.9°	180.0°
H16	C16	N11	C12	179.9°	180.0°
N11	C12	C13	H12	180.0°	179.8°
N11	C12	C13	H13	180.0°	180.0°
H12	C12	C13	H13	0.0°	0.2°

Definition date:	2006-03-16
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI