536

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.47Å	1.47Å
C1	C11	sing	1.51Å	1.54Å
N2	C3	sing	1.37Å	1.40Å
N2	C7	sing	1.47Å	1.43Å
C3	C4	doub	1.34Å	1.33Å
C4	C5	sing	1.50Å	1.52Å
C4	C8	sing	1.41Å	1.52Å
C5	C6	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.51Å
C8	O9	doub	1.22Å	1.22Å
C8	N10	sing	1.35Å	1.42Å
C11	C12	doub	1.38Å	1.34Å	Aromatic
C11	C16	sing	1.38Å	1.52Å	Aromatic
C12	C13	sing	1.38Å	1.52Å	Aromatic
C13	C14	doub	1.38Å	1.35Å	Aromatic
C14	C15	sing	1.38Å	1.52Å	Aromatic
C15	C16	doub	1.38Å	1.36Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C3	H3	sing	1.08Å	1.08Å
C5	H5	sing	1.09Å	1.10Å
C5	H51	sing	1.09Å	1.10Å
C6	H6	sing	1.09Å	1.10Å
C6	H61	sing	1.09Å	1.10Å
C7	H7	sing	1.09Å	1.10Å
C7	H71	sing	1.09Å	1.10Å
N10	HN10	sing	0.97Å	1.00Å
N10	HN11	sing	0.97Å	1.00Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.08Å	1.08Å
C15	H15	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C11	112.7°	109.5°
C1	N2	C3	117.3°	120.5°
C1	N2	C7	122.4°	120.5°
N2	C1	H1	108.7°	109.5°
N2	C1	H11	108.7°	109.5°
C1	C11	C12	119.7°	120.0°
C1	C11	C16	120.6°	120.0°
C11	C1	H1	108.6°	109.5°
C11	C1	H11	108.7°	109.5°
C3	N2	C7	120.2°	119.1°
N2	C3	C4	120.2°	121.8°
N2	C3	H3	119.9°	119.2°
N2	C7	C6	112.9°	108.1°
N2	C7	H7	108.6°	109.8°
N2	C7	H71	108.6°	109.8°
C3	C4	C5	123.4°	122.5°
C3	C4	C8	116.9°	118.8°
C4	C3	H3	119.9°	119.1°
C5	C4	C8	119.6°	118.7°
C4	C5	C6	110.3°	110.1°
C4	C5	H5	109.3°	109.3°
C4	C5	H51	109.2°	109.3°
C4	C8	O9	121.9°	120.0°
C4	C8	N10	116.3°	120.0°
C5	C6	C7	111.9°	108.7°
C6	C5	H5	109.2°	109.4°
C6	C5	H51	109.3°	109.4°
C5	C6	H6	108.9°	109.6°
C5	C6	H61	108.9°	109.6°
C7	C6	H6	108.9°	109.7°
C7	C6	H61	108.9°	109.5°
C6	C7	H7	108.6°	109.7°
C6	C7	H71	108.6°	109.6°
O9	C8	N10	121.5°	120.0°
C8	N10	HN10	120.0°	120.0°
C8	N10	HN11	120.0°	120.0°
C12	C11	C16	119.7°	120.0°
C11	C12	C13	121.0°	120.0°
C11	C12	H12	119.5°	120.1°
C11	C16	C15	119.7°	120.0°
C11	C16	H16	120.2°	120.0°
C12	C13	C14	119.6°	120.0°
C13	C12	H12	119.5°	120.0°
C12	C13	H13	120.2°	120.0°
C13	C14	C15	119.7°	120.0°
C14	C13	H13	120.2°	120.0°
C13	C14	H14	120.1°	120.0°
C14	C15	C16	120.3°	120.0°
C15	C14	H14	120.2°	120.0°
C14	C15	H15	119.9°	120.1°
C16	C15	H15	119.9°	120.0°
C15	C16	H16	120.1°	120.0°
H1	C1	H11	109.5°	109.5°
H5	C5	H51	109.5°	109.3°
H6	C6	H61	109.4°	109.8°
H7	C7	H71	109.4°	109.8°
HN10	N10	HN11	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C11	H1	120.5°	120.0°
N2	C1	C11	H11	120.5°	120.0°
C1	N2	C3	C7	176.0°	179.7°
C1	N2	C3	C4	170.0°	166.0°
C1	N2	C7	C6	155.0°	135.6°
N2	C1	C11	C12	41.1°	90.0°
N2	C1	C11	C16	138.9°	90.3°
N2	C1	H1	H11	118.6°	120.0°
C1	N2	C3	H3	10.0°	14.1°
C1	N2	C7	H7	84.5°	15.9°
C1	N2	C7	H71	34.5°	104.9°
C11	C1	N2	C3	129.1°	90.0°
C11	C1	N2	C7	55.1°	90.3°
C1	C11	C12	C16	180.0°	179.7°
C1	C11	C12	C13	179.7°	180.0°
C1	C11	C16	C15	179.9°	179.8°
C11	C1	H1	H11	118.5°	120.0°
C1	C11	C12	H12	0.3°	0.1°
C1	C11	C16	H16	0.2°	0.1°
N2	C3	C4	H3	180.0°	179.9°
N2	C3	C4	C5	17.6°	0.6°
N2	C3	C4	C8	166.4°	179.4°
C3	N2	C7	C6	29.3°	44.1°
C3	N2	C1	H1	110.5°	150.0°
C3	N2	C1	H11	8.6°	30.0°
C3	N2	C7	H7	91.3°	163.8°
C3	N2	C7	H71	149.8°	75.4°
C7	N2	C3	C4	6.0°	13.7°
N2	C7	C6	C5	52.3°	61.1°
N2	C7	C6	H7	120.5°	119.7°
N2	C7	C6	H71	120.5°	119.6°
C7	N2	C1	H1	65.4°	29.7°
C7	N2	C1	H11	175.6°	149.7°
C7	N2	C3	H3	174.0°	166.2°
N2	C7	C6	H6	68.1°	179.1°
N2	C7	C6	H61	172.6°	58.6°
N2	C7	H7	H71	118.4°	120.8°
C3	C4	C5	C8	175.9°	180.0°
C3	C4	C5	C6	7.0°	19.8°
C3	C4	C8	O9	6.2°	0.1°
C3	C4	C8	N10	168.4°	180.0°
C3	C4	C5	H5	127.1°	100.4°
C3	C4	C5	H51	113.1°	140.0°
C4	C5	C6	H5	120.1°	120.2°
C4	C5	C6	H51	120.1°	120.2°
C4	C5	C6	C7	40.5°	49.2°
C5	C4	C8	O9	177.6°	180.0°
C5	C4	C8	N10	7.7°	0.0°
C5	C4	C3	H3	162.4°	179.3°
C4	C5	H5	H51	119.6°	119.6°
C4	C5	C6	H6	79.9°	169.1°
C4	C5	C6	H61	160.9°	70.4°
C8	C4	C5	C6	168.9°	160.2°
C4	C8	O9	N10	174.4°	180.0°
C8	C4	C3	H3	13.6°	0.7°
C8	C4	C5	H5	48.7°	79.6°
C8	C4	C5	H51	71.0°	40.0°
C4	C8	N10	HN10	174.7°	0.0°
C4	C8	N10	HN11	5.3°	180.0°
C5	C6	C7	H6	120.4°	119.8°
C5	C6	C7	H61	120.4°	119.7°
C6	C5	H5	H51	119.6°	119.7°
C5	C6	H6	H61	118.9°	120.4°
C5	C6	C7	H7	68.3°	179.1°
C5	C6	C7	H71	172.8°	58.5°
C7	C6	C5	H5	160.6°	71.0°
C7	C6	C5	H51	79.6°	169.4°
C7	C6	H6	H61	118.9°	120.3°
C6	C7	H7	H71	118.4°	120.5°
O9	C8	N10	HN10	0.0°	180.0°
O9	C8	N10	HN11	180.0°	0.0°
C8	N10	HN10	HN11	180.0°	180.0°
C11	C12	C13	H12	180.0°	179.9°
C11	C12	C13	C14	0.5°	0.0°
C12	C11	C16	C15	0.1°	0.5°
C12	C11	C1	H1	161.6°	29.9°
C12	C11	C1	H11	79.4°	150.0°
C11	C12	C13	H13	179.5°	179.9°
C12	C11	C16	H16	179.9°	179.7°
C16	C11	C12	C13	0.3°	0.3°
C11	C16	C15	C14	0.1°	0.5°
C11	C16	C15	H16	180.0°	179.7°
C16	C11	C1	H1	18.4°	149.7°
C16	C11	C1	H11	100.6°	29.7°
C16	C11	C12	H12	179.7°	179.7°
C11	C16	C15	H15	179.9°	179.7°
C12	C13	C14	H13	180.0°	180.0°
C12	C13	C14	C15	0.5°	0.0°
C12	C13	C14	H14	179.4°	180.0°
C13	C14	C15	H14	180.0°	180.0°
C13	C14	C15	C16	0.4°	0.2°
C14	C13	C12	H12	179.5°	180.0°
C13	C14	C15	H15	179.6°	180.0°
C14	C15	C16	H15	180.0°	179.8°
C15	C14	C13	H13	179.5°	180.0°
C14	C15	C16	H16	179.8°	179.8°
C16	C15	C14	H14	179.6°	179.8°
H5	C5	C6	H6	40.3°	48.9°
H5	C5	C6	H61	79.0°	169.4°
H51	C5	C6	H6	160.0°	70.7°
H51	C5	C6	H61	40.8°	49.8°
H6	C6	C7	H7	171.3°	59.3°
H6	C6	C7	H71	52.4°	61.3°
H61	C6	C7	H7	52.1°	61.2°
H61	C6	C7	H71	66.8°	178.2°
H12	C12	C13	H13	0.5°	0.0°
H13	C13	C14	H14	0.6°	0.0°
H14	C14	C15	H15	0.4°	0.0°
H15	C15	C16	H16	0.2°	0.0°

Release date:	2016-01-20
Definition date:	2015-07-21
Last modified:	2016-01-15
Release status:	REL
Processing site:	EBI
Derived from:	5CPL