L81

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.53Å	1.54Å
C2	C3	sing	1.54Å	1.54Å
C2	C4	sing	1.51Å	1.52Å
C2	C19	sing	1.53Å	1.52Å
C3	N5	sing	1.47Å	1.46Å
C4	C5	sing	1.37Å	1.40Å	Aromatic
C4	C21	doub	1.39Å	1.39Å	Aromatic
C5	C6	doub	1.40Å	1.40Å	Aromatic
C6	C7	sing	1.47Å	1.51Å
C6	C18	sing	1.40Å	1.41Å	Aromatic
C7	O8	doub	1.22Å	1.23Å
C7	N9	sing	1.35Å	1.37Å
N9	C10	sing	1.47Å	1.48Å
N9	C17	sing	1.47Å	1.47Å
C10	C11	sing	1.51Å	1.50Å
C11	C12	sing	1.38Å	1.39Å	Aromatic
C11	C16	doub	1.38Å	1.40Å	Aromatic
C12	C13	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C14	C15	doub	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.39Å	Aromatic
C16	C17	sing	1.51Å	1.51Å
C18	O19	sing	1.36Å	1.37Å
C18	C20	doub	1.38Å	1.40Å	Aromatic
C20	C21	sing	1.40Å	1.39Å	Aromatic
C21	N5	sing	1.39Å	1.39Å
C1	H11C	sing	1.09Å	1.10Å
C1	HA2	sing	1.09Å	1.10Å
C1	HB3	sing	1.09Å	1.10Å
C3	HA1	sing	1.09Å	1.10Å
C3	HB2	sing	1.09Å	1.10Å
C19	HB1	sing	1.09Å	1.10Å
C19	HC2	sing	1.09Å	1.10Å
C19	HD3	sing	1.09Å	1.10Å
N5	HA	sing	0.97Å	1.00Å
C5	H5	sing	1.08Å	1.08Å
C10	HC1	sing	1.09Å	1.10Å
C10	HD2	sing	1.09Å	1.10Å
C17	HD1	sing	1.09Å	1.10Å
C17	HE2	sing	1.09Å	1.10Å
C12	HB	sing	1.08Å	1.08Å
C13	HC	sing	1.08Å	1.08Å
C14	HD	sing	1.08Å	1.08Å
C15	HE	sing	1.08Å	1.08Å
O19	HF	sing	0.97Å	0.95Å
C20	HG	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	111.3°	110.4°
C1	C2	C4	109.2°	110.4°
C1	C2	C19	109.6°	110.4°
C2	C1	H11C	109.5°	109.5°
C2	C1	HA2	109.5°	109.5°
C2	C1	HB3	109.5°	109.4°
C3	C2	C4	102.0°	104.5°
C3	C2	C19	111.9°	110.5°
C2	C3	N5	103.0°	105.2°
C2	C3	HA1	111.7°	110.3°
C2	C3	HB2	113.1°	110.3°
C4	C2	C19	112.7°	110.6°
C2	C4	C5	130.1°	130.7°
C2	C4	C21	109.8°	108.4°
C2	C19	HB1	109.5°	109.5°
C2	C19	HC2	109.5°	109.5°
C2	C19	HD3	109.5°	109.5°
C3	N5	C21	111.1°	110.2°
N5	C3	HA1	111.7°	110.3°
N5	C3	HB2	113.1°	110.2°
C3	N5	HA	108.9°	124.8°
C5	C4	C21	119.9°	120.9°
C4	C5	C6	120.4°	120.2°
C4	C5	H5	119.8°	119.9°
C4	C21	C20	120.9°	119.4°
C4	C21	N5	108.7°	111.7°
C5	C6	C7	119.9°	120.3°
C5	C6	C18	118.9°	119.4°
C6	C5	H5	119.8°	119.9°
C7	C6	C18	121.2°	120.3°
C6	C7	O8	119.7°	120.0°
C6	C7	N9	118.9°	120.0°
C6	C18	O19	120.0°	120.1°
C6	C18	C20	120.2°	119.8°
O8	C7	N9	121.4°	120.0°
C7	N9	C10	123.4°	126.6°
C7	N9	C17	123.9°	126.6°
C10	N9	C17	112.2°	106.9°
N9	C10	C11	102.1°	107.7°
N9	C10	HC1	112.0°	109.8°
N9	C10	HD2	113.5°	109.8°
N9	C17	C16	102.1°	107.7°
N9	C17	HD1	112.0°	109.8°
N9	C17	HE2	113.5°	109.8°
C10	C11	C12	129.9°	131.2°
C10	C11	C16	110.3°	108.8°
C11	C10	HC1	112.0°	109.9°
C11	C10	HD2	113.5°	109.8°
C12	C11	C16	119.8°	119.9°
C11	C12	C13	120.1°	120.2°
C11	C12	HB	120.0°	119.9°
C11	C16	C15	119.8°	119.9°
C11	C16	C17	110.6°	108.9°
C12	C13	C14	120.1°	119.9°
C13	C12	HB	120.0°	119.9°
C12	C13	HC	120.0°	120.0°
C13	C14	C15	120.2°	120.0°
C14	C13	HC	119.9°	120.0°
C13	C14	HD	119.9°	120.0°
C14	C15	C16	120.0°	120.1°
C15	C14	HD	119.9°	120.0°
C14	C15	HE	120.0°	119.9°
C15	C16	C17	129.6°	131.2°
C16	C15	HE	120.0°	120.0°
C16	C17	HD1	112.0°	109.9°
C16	C17	HE2	113.5°	109.7°
O19	C18	C20	119.8°	120.1°
C18	O19	HF	109.5°	114.0°
C18	C20	C21	119.6°	120.3°
C18	C20	HG	120.2°	119.8°
C20	C21	N5	130.4°	129.0°
C21	C20	HG	120.2°	119.9°
C21	N5	HA	108.9°	124.9°
H11C	C1	HA2	109.5°	109.5°
H11C	C1	HB3	109.4°	109.5°
HA2	C1	HB3	109.5°	109.5°
HA1	C3	HB2	104.6°	110.3°
HB1	C19	HC2	109.4°	109.5°
HB1	C19	HD3	109.5°	109.4°
HC2	C19	HD3	109.5°	109.5°
HC1	C10	HD2	103.9°	109.8°
HD1	C17	HE2	103.9°	109.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	C4	116.3°	118.7°
C1	C2	C3	C19	122.9°	122.4°
C1	C2	C4	C19	122.0°	122.5°
C1	C2	C3	N5	94.4°	118.8°
C1	C2	C4	C5	72.9°	61.3°
C1	C2	C4	C21	101.5°	118.8°
C2	C1	H11C	HA2	120.0°	120.0°
C2	C1	H11C	HB3	120.0°	120.0°
C2	C1	HA2	HB3	120.0°	120.0°
C1	C2	C3	HA1	25.7°	0.2°
C1	C2	C3	HB2	143.3°	122.4°
C1	C2	C19	HB1	132.3°	60.7°
C1	C2	C19	HC2	107.8°	179.3°
C1	C2	C19	HD3	12.3°	59.3°
C3	C2	C4	C19	120.2°	118.8°
C2	C3	N5	HA1	120.0°	119.0°
C2	C3	N5	HB2	122.4°	118.9°
C3	C2	C4	C5	169.2°	180.0°
C3	C2	C4	C21	16.3°	0.1°
C2	C3	N5	C21	21.9°	0.1°
C3	C2	C1	H11C	159.0°	58.5°
C3	C2	C1	HA2	81.0°	178.5°
C3	C2	C1	HB3	39.0°	61.4°
C2	C3	HA1	HB2	122.6°	122.1°
C3	C2	C19	HB1	103.8°	176.9°
C3	C2	C19	HC2	16.1°	56.9°
C3	C2	C19	HD3	136.2°	63.1°
C2	C3	N5	HA	98.1°	179.9°
C4	C2	C3	N5	22.0°	0.1°
C2	C4	C5	C21	174.0°	179.9°
C2	C4	C5	C6	175.4°	180.0°
C2	C4	C21	C20	176.8°	179.9°
C2	C4	C21	N5	3.5°	0.0°
C4	C2	C1	H11C	47.1°	56.5°
C4	C2	C1	HA2	167.1°	63.5°
C4	C2	C1	HB3	72.9°	176.5°
C4	C2	C3	HA1	142.0°	118.9°
C4	C2	C3	HB2	100.4°	118.9°
C4	C2	C19	HB1	10.5°	61.8°
C4	C2	C19	HC2	130.5°	58.2°
C4	C2	C19	HD3	109.5°	178.3°
C2	C4	C5	H5	4.5°	0.2°
C19	C2	C3	N5	142.7°	118.8°
C19	C2	C4	C5	49.0°	61.1°
C19	C2	C4	C21	136.5°	118.8°
C19	C2	C1	H11C	76.8°	179.0°
C19	C2	C1	HA2	43.3°	59.0°
C19	C2	C1	HB3	163.2°	61.0°
C19	C2	C3	HA1	97.3°	122.2°
C19	C2	C3	HB2	20.3°	0.0°
C2	C19	HB1	HC2	120.0°	120.0°
C2	C19	HB1	HD3	120.0°	120.0°
C2	C19	HC2	HD3	120.0°	120.0°
C3	N5	C21	C4	12.2°	0.0°
C3	N5	C21	C20	167.4°	180.0°
C3	N5	C21	HA	120.0°	179.9°
N5	C3	HA1	HB2	122.6°	122.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	C7	178.6°	179.9°
C4	C5	C6	C18	0.1°	0.1°
C5	C4	C21	C20	1.7°	0.0°
C5	C4	C21	N5	178.6°	179.9°
C21	C4	C5	C6	1.4°	0.1°
C4	C21	C20	C18	0.6°	0.0°
C4	C21	C20	N5	179.6°	180.0°
C4	C21	N5	HA	107.8°	179.9°
C21	C4	C5	H5	178.5°	180.0°
C4	C21	C20	HG	179.4°	180.0°
C5	C6	C7	C18	178.7°	179.9°
C5	C6	C7	O8	118.3°	136.1°
C5	C6	C7	N9	65.0°	43.8°
C5	C6	C18	O19	178.9°	180.0°
C5	C6	C18	C20	0.9°	0.0°
C6	C7	O8	N9	176.6°	179.9°
C6	C7	N9	C10	179.5°	174.7°
C6	C7	N9	C17	9.8°	5.0°
C7	C6	C18	O19	2.4°	0.1°
C7	C6	C18	C20	179.6°	179.9°
C7	C6	C5	H5	1.4°	0.0°
C18	C6	C7	O8	63.0°	44.0°
C18	C6	C7	N9	113.7°	136.1°
C6	C18	O19	C20	178.0°	180.0°
C6	C18	C20	C21	0.7°	0.1°
C18	C6	C5	H5	179.8°	179.9°
C6	C18	O19	HF	159.3°	90.0°
C6	C18	C20	HG	179.3°	180.0°
O8	C7	N9	C10	3.8°	5.2°
O8	C7	N9	C17	166.8°	175.0°
C7	N9	C10	C17	171.6°	179.8°
C7	N9	C10	C11	155.1°	180.0°
C7	N9	C17	C16	155.3°	179.8°
C7	N9	C10	HC1	84.9°	60.4°
C7	N9	C10	HD2	32.5°	60.5°
C7	N9	C17	HD1	35.2°	60.5°
C7	N9	C17	HE2	82.1°	60.4°
N9	C10	C11	HC1	120.0°	119.6°
N9	C10	C11	HD2	122.6°	119.5°
N9	C10	C11	C12	170.9°	180.0°
N9	C10	C11	C16	9.9°	0.1°
C10	N9	C17	C16	16.3°	0.4°
N9	C10	HC1	HD2	123.0°	120.9°
C10	N9	C17	HD1	136.4°	119.3°
C10	N9	C17	HE2	106.3°	119.8°
C17	N9	C10	C11	16.5°	0.2°
N9	C17	C16	C11	9.5°	0.4°
N9	C17	C16	C15	170.1°	179.9°
N9	C17	C16	HD1	120.0°	119.6°
N9	C17	C16	HE2	122.6°	119.5°
C17	N9	C10	HC1	103.5°	119.8°
C17	N9	C10	HD2	139.2°	119.3°
N9	C17	HD1	HE2	123.0°	120.9°
C10	C11	C12	C16	179.2°	179.9°
C10	C11	C12	C13	179.4°	179.9°
C10	C11	C16	C15	179.9°	179.9°
C10	C11	C16	C17	0.3°	0.3°
C11	C10	HC1	HD2	123.0°	120.8°
C10	C11	C12	HB	0.6°	0.1°
C11	C12	C13	HB	180.0°	180.0°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	C16	C15	0.7°	0.0°
C12	C11	C16	C17	179.6°	179.8°
C12	C11	C10	HC1	69.1°	60.4°
C12	C11	C10	HD2	48.2°	60.5°
C11	C12	C13	HC	179.5°	180.0°
C16	C11	C12	C13	0.2°	0.0°
C11	C16	C15	C14	0.5°	0.0°
C11	C16	C15	C17	179.5°	179.7°
C16	C11	C10	HC1	110.1°	119.5°
C16	C11	C10	HD2	132.6°	119.6°
C11	C16	C17	HD1	129.5°	119.2°
C11	C16	C17	HE2	113.2°	119.9°
C16	C11	C12	HB	179.8°	180.0°
C11	C16	C15	HE	179.5°	179.9°
C12	C13	C14	HC	180.0°	179.9°
C12	C13	C14	C15	0.7°	0.1°
C12	C13	C14	HD	179.3°	180.0°
C13	C14	C15	HD	180.0°	179.9°
C13	C14	C15	C16	0.2°	0.1°
C14	C13	C12	HB	179.5°	180.0°
C13	C14	C15	HE	179.8°	180.0°
C14	C15	C16	HE	180.0°	179.9°
C14	C15	C16	C17	179.9°	179.7°
C15	C14	C13	HC	179.3°	180.0°
C15	C16	C17	HD1	50.1°	60.5°
C15	C16	C17	HE2	67.3°	60.4°
C16	C15	C14	HD	179.8°	180.0°
C16	C17	HD1	HE2	123.0°	120.8°
C17	C16	C15	HE	0.0°	0.3°
O19	C18	C20	C21	178.7°	180.0°
O19	C18	C20	HG	1.3°	0.0°
C18	C20	C21	HG	180.0°	179.9°
C18	C20	C21	N5	179.8°	180.0°
C20	C18	O19	HF	18.7°	90.1°
C20	C21	N5	HA	72.6°	0.1°
C21	N5	C3	HA1	141.9°	118.9°
C21	N5	C3	HB2	100.4°	119.0°
N5	C21	C20	HG	0.2°	0.1°
H11C	C1	HA2	HB3	120.0°	120.0°
HA1	C3	N5	HA	21.9°	61.0°
HB2	C3	N5	HA	139.6°	61.2°
HB1	C19	HC2	HD3	120.0°	120.0°
HB	C12	C13	HC	0.5°	0.0°
HC	C13	C14	HD	0.7°	0.1°
HD	C14	C15	HE	0.2°	0.1°

Definition date:	2010-07-06
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XJJ