FSU

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	N2	sing	1.34Å	1.34Å
C1	C3	sing	1.48Å	1.48Å
C1	O8	doub	1.22Å	1.28Å
N2	C6	sing	1.47Å	1.36Å
N2	C11	sing	1.46Å	1.48Å
C3	C4	doub	1.39Å	1.38Å	Aromatic
C3	C5	sing	1.41Å	1.42Å	Aromatic
C4	C6	sing	1.51Å	1.46Å
C4	C12	sing	1.38Å	1.40Å	Aromatic
C5	C7	sing	1.48Å	1.50Å
C5	C13	doub	1.39Å	1.40Å	Aromatic
C7	O9	doub	1.22Å	1.23Å
C7	N10	sing	1.35Å	1.33Å
C11	C14	sing	1.53Å	1.52Å
C12	C15	doub	1.38Å	1.40Å	Aromatic
C13	C15	sing	1.38Å	1.39Å	Aromatic
C14	C17	sing	1.53Å	1.54Å
O16	C17	sing	1.43Å	1.44Å
O16	C18	sing	1.43Å	1.43Å
C6	H61	sing	1.09Å	1.10Å
N10	HN10	sing	0.97Å	1.00Å
N10	HN1A	sing	0.97Å	1.00Å
C11	H11	sing	1.09Å	1.10Å
C11	H11A	sing	1.09Å	1.10Å
C12	H12	sing	1.08Å	1.08Å
C13	H13	sing	1.08Å	1.08Å
C14	H14	sing	1.09Å	1.10Å
C14	H14A	sing	1.09Å	1.10Å
C15	H15	sing	1.08Å	1.08Å
C17	H17	sing	1.09Å	1.10Å
C17	H17A	sing	1.09Å	1.10Å
C18	H18	sing	1.09Å	1.10Å
C18	H18A	sing	1.09Å	1.10Å
C18	H18B	sing	1.09Å	1.10Å
C6	H62	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N2	C1	C3	114.6°	110.3°
N2	C1	O8	123.1°	124.9°
C1	N2	C6	107.5°	108.7°
C1	N2	C11	126.5°	125.7°
C3	C1	O8	122.3°	124.9°
C1	C3	C4	98.4°	108.3°
C1	C3	C5	139.5°	132.4°
C6	N2	C11	126.0°	125.6°
N2	C6	C4	106.0°	106.3°
N2	C6	H61	110.3°	110.2°
N2	C6	H62	110.3°	110.1°
N2	C11	C14	109.3°	109.5°
N2	C11	H11	109.5°	109.5°
N2	C11	H11A	109.5°	109.5°
C4	C3	C5	122.0°	119.3°
C3	C4	C6	113.5°	106.5°
C3	C4	C12	119.9°	120.4°
C3	C5	C7	124.2°	120.2°
C3	C5	C13	117.1°	119.6°
C6	C4	C12	126.6°	133.1°
C4	C6	H61	110.4°	110.0°
C4	C6	H62	110.3°	110.1°
C4	C12	C15	119.2°	120.2°
C4	C12	H12	120.4°	119.9°
C7	C5	C13	118.7°	120.2°
C5	C7	O9	117.4°	120.0°
C5	C7	N10	121.4°	120.0°
C5	C13	C15	121.6°	120.1°
C5	C13	H13	119.2°	120.0°
O9	C7	N10	120.9°	120.0°
C7	N10	HN10	120.0°	120.0°
C7	N10	HN1A	120.0°	120.0°
C11	C14	C17	112.3°	109.5°
C14	C11	H11	109.5°	109.5°
C14	C11	H11A	109.5°	109.5°
C11	C14	H14	108.8°	109.5°
C11	C14	H14A	108.8°	109.5°
C12	C15	C13	120.3°	120.3°
C15	C12	H12	120.4°	119.9°
C12	C15	H15	119.9°	119.8°
C15	C13	H13	119.2°	119.9°
C13	C15	H15	119.8°	119.8°
C14	C17	O16	109.3°	109.5°
C17	C14	H14	108.8°	109.5°
C17	C14	H14A	108.7°	109.5°
C14	C17	H17	109.5°	109.5°
C14	C17	H17A	109.5°	109.5°
C17	O16	C18	111.5°	114.0°
O16	C17	H17	109.5°	109.5°
O16	C17	H17A	109.5°	109.4°
O16	C18	H18	109.5°	109.4°
O16	C18	H18A	109.5°	109.5°
O16	C18	H18B	109.4°	109.5°
H61	C6	H62	109.5°	110.1°
HN10	N10	HN1A	120.0°	120.0°
H11	C11	H11A	109.4°	109.4°
H14	C14	H14A	109.5°	109.4°
H17	C17	H17A	109.5°	109.5°
H18	C18	H18A	109.5°	109.5°
H18	C18	H18B	109.5°	109.5°
H18A	C18	H18B	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C1	C3	O8	177.9°	179.8°
C1	N2	C6	C11	179.1°	180.0°
N2	C1	C3	C4	1.2°	0.0°
N2	C1	C3	C5	179.6°	179.9°
C1	N2	C6	C4	0.7°	0.0°
C1	N2	C11	C14	99.1°	90.0°
C1	N2	C6	H61	118.8°	119.2°
C1	N2	C11	H11	20.9°	150.0°
C1	N2	C11	H11A	140.9°	30.0°
C1	N2	C6	H62	120.1°	119.2°
C3	C1	N2	C6	1.3°	0.0°
C3	C1	N2	C11	179.6°	180.0°
C1	C3	C4	C5	179.3°	179.9°
C1	C3	C4	C6	0.7°	0.0°
C1	C3	C4	C12	179.0°	179.9°
C1	C3	C5	C7	3.0°	0.1°
C1	C3	C5	C13	178.7°	179.9°
O8	C1	N2	C6	179.2°	179.8°
O8	C1	N2	C11	1.7°	0.3°
O8	C1	C3	C4	179.1°	179.8°
O8	C1	C3	C5	1.7°	0.2°
N2	C6	C4	C3	0.1°	0.0°
N2	C6	C4	H61	119.5°	119.2°
N2	C6	C4	H62	119.5°	119.2°
N2	C6	C4	C12	179.7°	179.9°
C6	N2	C11	C14	79.9°	90.0°
N2	C6	H61	H62	121.6°	121.7°
C6	N2	C11	H11	160.1°	30.0°
C6	N2	C11	H11A	40.1°	150.0°
C11	N2	C6	C4	179.8°	180.0°
N2	C11	C14	H11	120.0°	120.0°
N2	C11	C14	H11A	120.0°	120.0°
N2	C11	C14	C17	174.6°	180.0°
C11	N2	C6	H61	60.3°	60.8°
N2	C11	H11	H11A	120.0°	120.0°
N2	C11	C14	H14	54.1°	60.0°
N2	C11	C14	H14A	65.0°	60.0°
C11	N2	C6	H62	60.8°	60.8°
C3	C4	C6	C12	179.8°	179.9°
C4	C3	C5	C7	178.0°	180.0°
C4	C3	C5	C13	0.3°	0.0°
C3	C4	C12	C15	0.6°	0.0°
C3	C4	C6	H61	119.6°	119.2°
C3	C4	C12	H12	179.4°	180.0°
C3	C4	C6	H62	119.3°	119.2°
C5	C3	C4	C6	179.9°	180.0°
C5	C3	C4	C12	0.3°	0.0°
C3	C5	C7	C13	178.2°	180.0°
C3	C5	C7	O9	168.9°	0.1°
C3	C5	C7	N10	5.8°	180.0°
C3	C5	C13	C15	0.6°	0.0°
C3	C5	C13	H13	179.4°	179.9°
C6	C4	C12	C15	179.6°	179.9°
C4	C6	H61	H62	121.6°	121.5°
C6	C4	C12	H12	0.4°	0.1°
C4	C12	C15	H12	180.0°	180.0°
C4	C12	C15	C13	0.9°	0.0°
C12	C4	C6	H61	60.2°	60.8°
C4	C12	C15	H15	179.1°	180.0°
C12	C4	C6	H62	60.9°	60.7°
C5	C7	O9	N10	174.7°	179.9°
C7	C5	C13	C15	177.8°	180.0°
C5	C7	N10	HN10	174.5°	0.1°
C5	C7	N10	HN1A	5.5°	180.0°
C7	C5	C13	H13	2.2°	0.0°
C13	C5	C7	O9	9.3°	180.0°
C13	C5	C7	N10	176.0°	0.1°
C5	C13	C15	C12	0.9°	0.0°
C5	C13	C15	H13	180.0°	180.0°
C5	C13	C15	H15	179.1°	180.0°
O9	C7	N10	HN10	0.0°	180.0°
O9	C7	N10	HN1A	180.0°	0.0°
C7	N10	HN10	HN1A	180.0°	180.0°
C11	C14	C17	H14	120.4°	120.0°
C11	C14	C17	H14A	120.4°	120.1°
C11	C14	C17	O16	48.9°	180.0°
C14	C11	H11	H11A	120.1°	120.0°
C11	C14	H14	H14A	118.7°	120.0°
C11	C14	C17	H17	71.0°	60.0°
C11	C14	C17	H17A	168.9°	60.0°
C12	C15	C13	H15	180.0°	179.9°
C12	C15	C13	H13	179.1°	179.9°
C13	C15	C12	H12	179.1°	179.9°
C14	C17	O16	H17	120.0°	120.0°
C14	C17	O16	H17A	120.0°	120.0°
C14	C17	O16	C18	171.1°	180.0°
C17	C14	C11	H11	65.4°	60.0°
C17	C14	C11	H11A	54.6°	60.0°
C17	C14	H14	H14A	118.7°	120.0°
C14	C17	H17	H17A	120.1°	120.0°
O16	C17	C14	H14	169.4°	60.0°
O16	C17	C14	H14A	71.5°	60.0°
O16	C17	H17	H17A	120.1°	119.9°
C17	O16	C18	H18	180.0°	180.0°
C17	O16	C18	H18A	60.0°	60.0°
C17	O16	C18	H18B	60.0°	60.0°
C18	O16	C17	H17	51.2°	60.0°
C18	O16	C17	H17A	68.9°	60.0°
O16	C18	H18	H18A	120.0°	120.0°
O16	C18	H18	H18B	120.0°	120.0°
O16	C18	H18A	H18B	120.0°	120.0°
H11	C11	C14	H14	174.1°	180.0°
H11	C11	C14	H14A	55.0°	60.1°
H11A	C11	C14	H14	65.9°	60.0°
H11A	C11	C14	H14A	175.0°	180.0°
H12	C12	C15	H15	0.9°	0.0°
H13	C13	C15	H15	0.9°	0.0°
H14	C14	C17	H17	49.4°	180.0°
H14	C14	C17	H17A	70.6°	60.0°
H14A	C14	C17	H17	168.5°	60.1°
H14A	C14	C17	H17A	48.5°	179.9°
H18	C18	H18A	H18B	120.0°	120.0°

Release date:	2015-08-12
Definition date:	2015-04-15
Last modified:	2015-08-07
Release status:	REL
Processing site:	EBI
Derived from:	4ZZX