L71

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
N	C1	sing	1.47Å	1.49Å
N	C2	sing	1.34Å	1.38Å
N	C5	sing	1.34Å	1.38Å
O	C2	doub	1.21Å	1.22Å
N1	C11	sing	1.47Å	1.49Å
O1	C5	doub	1.21Å	1.22Å
C2	C3	sing	1.51Å	1.52Å
C3	C4	sing	1.54Å	1.55Å
C4	C5	sing	1.51Å	1.53Å
C4	C6	sing	1.51Å	1.52Å
C6	C7	doub	1.38Å	1.39Å	Aromatic
C6	C12	sing	1.38Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.39Å	Aromatic
C9	C10	sing	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.51Å	1.52Å
C10	C12	doub	1.38Å	1.39Å	Aromatic
C	H	sing	1.09Å	1.10Å
C	HA	sing	1.09Å	1.10Å
C	HB	sing	1.09Å	1.10Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
N1	HN1	sing	1.01Å	1.00Å
N1	HN1A	sing	1.01Å	1.00Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C7	H7	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	N	114.7°	109.5°
C1	C	H	109.5°	109.5°
C1	C	HA	109.4°	109.5°
C1	C	HB	109.5°	109.5°
C	C1	H1	108.1°	109.5°
C	C1	H1A	108.1°	109.5°
C1	N	C2	123.6°	122.7°
C1	N	C5	123.4°	122.8°
N	C1	H1	108.1°	109.4°
N	C1	H1A	108.1°	109.5°
C2	N	C5	113.0°	114.5°
N	C2	O	124.5°	125.4°
N	C2	C3	109.2°	109.2°
N	C5	O1	124.7°	125.4°
N	C5	C4	108.0°	109.2°
O	C2	C3	126.2°	125.4°
N1	C11	C10	110.5°	109.5°
C11	N1	HN1	109.5°	111.0°
C11	N1	HN1A	109.5°	111.0°
N1	C11	H11	109.2°	109.5°
N1	C11	H11A	109.2°	109.5°
O1	C5	C4	127.3°	125.4°
C2	C3	C4	102.9°	103.6°
C2	C3	H3	111.1°	110.6°
C2	C3	H3A	111.1°	110.6°
C3	C4	C5	104.9°	103.6°
C3	C4	C6	111.9°	110.6°
C4	C3	H3	111.1°	110.6°
C4	C3	H3A	111.1°	110.6°
C3	C4	H4	108.7°	110.6°
C5	C4	C6	113.2°	110.4°
C5	C4	H4	109.0°	110.8°
C4	C6	C7	121.6°	120.0°
C4	C6	C12	119.9°	120.0°
C6	C4	H4	109.1°	110.6°
C7	C6	C12	118.5°	120.0°
C6	C7	C8	120.5°	120.0°
C6	C7	H7	119.8°	120.0°
C6	C12	C10	121.9°	120.0°
C6	C12	H12	119.1°	120.0°
C7	C8	C9	120.1°	120.0°
C8	C7	H7	119.8°	120.0°
C7	C8	H8	120.0°	120.0°
C8	C9	C10	120.8°	120.0°
C9	C8	H8	119.9°	120.0°
C8	C9	H9	119.6°	120.0°
C9	C10	C11	121.9°	120.0°
C9	C10	C12	118.3°	120.0°
C10	C9	H9	119.6°	120.0°
C11	C10	C12	119.8°	120.0°
C10	C11	H11	109.2°	109.5°
C10	C11	H11A	109.2°	109.4°
C10	C12	H12	119.1°	120.0°
H	C	HA	109.5°	109.5°
H	C	HB	109.4°	109.4°
HA	C	HB	109.5°	109.5°
H1	C1	H1A	109.5°	109.5°
HN1	N1	HN1A	109.5°	111.0°
H3	C3	H3A	109.5°	110.6°
H11	C11	H11A	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	N	H1	120.8°	120.0°
C	C1	N	H1A	120.8°	120.0°
C	C1	N	C2	75.0°	90.0°
C	C1	N	C5	102.5°	90.3°
C1	C	H	HA	120.0°	120.0°
C1	C	H	HB	120.0°	120.0°
C1	C	HA	HB	120.0°	120.0°
C	C1	H1	H1A	117.6°	120.0°
C1	N	C2	C5	177.7°	179.8°
C1	N	C2	O	10.0°	0.0°
C1	N	C5	O1	4.8°	0.0°
C1	N	C2	C3	174.1°	180.0°
C1	N	C5	C4	176.6°	179.8°
N	C1	C	H	180.0°	180.0°
N	C1	C	HA	60.0°	60.0°
N	C1	C	HB	60.0°	60.0°
N	C1	H1	H1A	117.6°	120.0°
N	C2	O	C3	175.3°	180.0°
C2	N	C5	O1	177.4°	179.8°
N	C2	C3	C4	13.6°	0.0°
C2	N	C5	C4	1.2°	0.4°
C2	N	C1	H1	45.7°	30.0°
C2	N	C1	H1A	164.2°	150.0°
N	C2	C3	H3	132.5°	118.5°
N	C2	C3	H3A	105.3°	118.6°
C5	N	C2	O	167.7°	179.8°
N	C5	O1	C4	178.3°	179.8°
C5	N	C2	C3	8.2°	0.3°
N	C5	C4	C3	9.7°	0.4°
N	C5	C4	C6	131.9°	118.8°
C5	N	C1	H1	136.8°	149.7°
C5	N	C1	H1A	18.3°	29.8°
N	C5	C4	H4	106.6°	118.3°
O	C2	C3	C4	162.3°	180.0°
O	C2	C3	H3	43.4°	61.5°
O	C2	C3	H3A	78.8°	61.5°
N1	C11	C10	C9	123.6°	90.0°
N1	C11	C10	H11	120.2°	120.0°
N1	C11	C10	H11A	120.2°	120.0°
N1	C11	C10	C12	57.8°	89.8°
C11	N1	HN1	HN1A	120.0°	124.0°
N1	C11	H11	H11A	119.5°	120.0°
O1	C5	C4	C3	168.8°	179.8°
O1	C5	C4	C6	46.7°	61.3°
O1	C5	C4	H4	74.9°	61.6°
C2	C3	C4	H3	118.9°	118.5°
C2	C3	C4	H3A	118.9°	118.6°
C2	C3	C4	C5	13.6°	0.2°
C2	C3	C4	C6	136.6°	118.5°
C2	C3	H3	H3A	123.1°	122.9°
C2	C3	C4	H4	102.9°	118.6°
C3	C4	C5	C6	122.2°	118.5°
C3	C4	C5	H4	116.3°	118.6°
C3	C4	C6	H4	120.3°	122.9°
C3	C4	C6	C7	79.3°	60.0°
C3	C4	C6	C12	98.0°	120.3°
C4	C3	H3	H3A	123.0°	122.9°
C5	C4	C6	H4	121.5°	123.0°
C5	C4	C6	C7	38.8°	54.0°
C5	C4	C6	C12	143.9°	125.7°
C5	C4	C3	H3	132.5°	118.7°
C5	C4	C3	H3A	105.3°	118.3°
C4	C6	C7	C12	177.3°	179.7°
C4	C6	C7	C8	176.5°	180.0°
C4	C6	C12	C10	176.0°	179.8°
C6	C4	C3	H3	104.4°	122.9°
C6	C4	C3	H3A	17.7°	0.0°
C4	C6	C7	H7	3.5°	0.0°
C4	C6	C12	H12	4.0°	0.1°
C6	C7	C8	H7	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C12	C10	1.4°	0.5°
C7	C6	C4	H4	160.4°	177.1°
C6	C7	C8	H8	179.9°	180.0°
C7	C6	C12	H12	178.6°	179.7°
C12	C6	C7	C8	0.8°	0.3°
C6	C12	C10	C9	1.1°	0.5°
C6	C12	C10	C11	177.6°	179.7°
C6	C12	C10	H12	180.0°	179.8°
C12	C6	C4	H4	22.3°	2.6°
C12	C6	C7	H7	179.2°	179.8°
C7	C8	C9	H8	180.0°	179.9°
C7	C8	C9	C10	0.4°	0.1°
C7	C8	C9	H9	179.6°	179.9°
C8	C9	C10	H9	180.0°	180.0°
C8	C9	C10	C11	178.5°	180.0°
C8	C9	C10	C12	0.2°	0.2°
C9	C8	C7	H7	179.9°	180.0°
C9	C10	C11	C12	178.6°	179.8°
C10	C9	C8	H8	179.6°	180.0°
C9	C10	C11	H11	3.4°	30.0°
C9	C10	C11	H11A	116.2°	150.0°
C9	C10	C12	H12	178.9°	179.7°
C10	C11	N1	HN1	180.0°	180.0°
C10	C11	N1	HN1A	60.0°	56.0°
C11	C10	C9	H9	1.5°	0.0°
C10	C11	H11	H11A	119.5°	120.0°
C11	C10	C12	H12	2.4°	0.1°
C12	C10	C9	H9	179.8°	179.8°
C12	C10	C11	H11	178.0°	150.2°
C12	C10	C11	H11A	62.4°	30.2°
H	C	HA	HB	120.0°	120.0°
H	C	C1	H1	59.3°	60.1°
H	C	C1	H1A	59.2°	60.0°
HA	C	C1	H1	60.8°	60.0°
HA	C	C1	H1A	179.3°	180.0°
HB	C	C1	H1	179.2°	179.9°
HB	C	C1	H1A	60.8°	60.0°
HN1	N1	C11	H11	59.8°	60.0°
HN1	N1	C11	H11A	59.9°	60.0°
HN1A	N1	C11	H11	60.2°	64.0°
HN1A	N1	C11	H11A	179.9°	176.0°
H3	C3	C4	H4	16.1°	0.0°
H3A	C3	C4	H4	138.2°	122.9°
H7	C7	C8	H8	0.1°	0.0°
H8	C8	C9	H9	0.4°	0.0°

Release date:	2015-03-04
Definition date:	2014-07-02
Last modified:	2015-02-27
Release status:	REL
Processing site:	EBI
Derived from:	4US1