P6B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.55Å	1.53Å
C1	C13	sing	1.55Å	1.52Å
N1	C2	sing	1.49Å	1.47Å
N1	C3	sing	1.47Å	1.47Å
N1	C12	sing	1.48Å	1.47Å
O1	N3	sing	1.21Å	1.42Å	Aromatic
O1	C4	sing	1.34Å	1.34Å	Aromatic
N2	C4	doub	1.31Å	1.29Å	Aromatic
N2	C5	sing	1.35Å	1.37Å	Aromatic
O2	C13	sing	1.43Å	1.42Å
C3	C4	sing	1.51Å	1.49Å
N3	C5	doub	1.31Å	1.30Å	Aromatic
C5	C6	sing	1.48Å	1.47Å
C6	C7	doub	1.39Å	1.39Å	Aromatic
C6	C11	sing	1.39Å	1.39Å	Aromatic
C7	C8	sing	1.38Å	1.38Å	Aromatic
C8	C9	doub	1.38Å	1.38Å	Aromatic
C9	C10	sing	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.54Å	1.53Å
C1	H1	sing	1.09Å	1.10Å
C1	H1A	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
O2	HO2	sing	0.97Å	0.95Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	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
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C12	H12	sing	1.09Å	1.10Å
C12	H12A	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C13	103.6°	102.9°
C1	C2	N1	104.1°	103.2°
C2	C1	H1	110.9°	110.7°
C2	C1	H1A	110.9°	110.7°
C1	C2	H2	110.8°	110.7°
C1	C2	H2A	110.8°	110.6°
C1	C13	O2	110.6°	110.3°
C1	C13	C12	93.6°	105.2°
C13	C1	H1	110.9°	110.7°
C13	C1	H1A	110.9°	110.7°
C1	C13	H13	112.6°	110.3°
C2	N1	C3	114.2°	111.0°
C2	N1	C12	104.1°	105.8°
N1	C2	H2	110.8°	110.7°
N1	C2	H2A	110.8°	110.6°
C3	N1	C12	115.5°	111.0°
N1	C3	C4	110.7°	109.5°
N1	C3	H3	109.2°	109.5°
N1	C3	H3A	109.1°	109.5°
N1	C12	C13	101.9°	107.0°
N1	C12	H12	111.3°	109.9°
N1	C12	H12A	111.3°	109.9°
N3	O1	C4	106.7°	110.0°
O1	N3	C5	102.8°	110.1°
O1	C4	N2	112.2°	107.1°
O1	C4	C3	120.3°	126.4°
C4	N2	C5	103.9°	105.6°
N2	C4	C3	127.5°	126.5°
N2	C5	N3	114.3°	107.1°
N2	C5	C6	123.7°	126.4°
O2	C13	C12	111.5°	110.3°
C13	O2	HO2	109.5°	114.0°
O2	C13	H13	114.3°	110.2°
C4	C3	H3	109.1°	109.4°
C4	C3	H3A	109.2°	109.5°
N3	C5	C6	122.0°	126.4°
C5	C6	C7	120.4°	120.1°
C5	C6	C11	120.4°	120.1°
C7	C6	C11	119.3°	119.7°
C6	C7	C8	120.3°	119.9°
C6	C7	H7	119.9°	120.1°
C6	C11	C10	120.2°	119.9°
C6	C11	H11	119.9°	120.1°
C7	C8	C9	120.1°	120.1°
C8	C7	H7	119.8°	120.1°
C7	C8	H8	120.0°	119.9°
C8	C9	C10	120.0°	120.2°
C9	C8	H8	120.0°	120.0°
C8	C9	H9	120.0°	119.8°
C9	C10	C11	120.2°	120.1°
C10	C9	H9	120.0°	119.9°
C9	C10	H10	119.9°	119.9°
C11	C10	H10	119.9°	120.0°
C10	C11	H11	119.9°	120.0°
C13	C12	H12	111.3°	109.9°
C13	C12	H12A	111.3°	109.9°
C12	C13	H13	112.5°	110.4°
H1	C1	H1A	109.5°	110.8°
H2	C2	H2A	109.5°	110.8°
H3	C3	H3A	109.5°	109.4°
H12	C12	H12A	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C13	H1	119.0°	118.4°
C2	C1	C13	H1A	119.0°	118.3°
C1	C2	N1	H2	119.1°	118.5°
C1	C2	N1	H2A	119.1°	118.4°
C1	C2	N1	C3	137.5°	159.7°
C1	C2	N1	C12	10.7°	39.3°
C2	C1	C13	O2	66.6°	140.9°
C2	C1	C13	C12	48.0°	22.0°
C2	C1	H1	H1A	122.7°	123.2°
C1	C2	H2	H2A	122.5°	123.1°
C2	C1	C13	H13	164.1°	97.1°
C13	C1	C2	N1	25.0°	37.5°
C1	C13	C12	N1	55.3°	1.2°
C1	C13	O2	C12	102.7°	115.7°
C1	C13	O2	H13	128.4°	122.1°
C1	C13	C12	H13	116.3°	119.0°
C13	C1	H1	H1A	122.7°	123.3°
C13	C1	C2	H2	144.1°	81.0°
C13	C1	C2	H2A	94.2°	155.8°
C1	C13	O2	HO2	180.0°	61.4°
C1	C13	C12	H12	63.4°	118.1°
C1	C13	C12	H12A	174.1°	120.6°
C2	N1	C3	C12	120.7°	117.4°
C2	N1	C3	C4	53.6°	69.9°
C2	N1	C12	C13	42.5°	25.4°
N1	C2	C1	H1	144.0°	80.9°
N1	C2	C1	H1A	94.1°	155.8°
N1	C2	H2	H2A	122.5°	123.1°
C2	N1	C3	H3	173.8°	170.1°
C2	N1	C3	H3A	66.6°	50.1°
C2	N1	C12	H12	76.3°	94.0°
C2	N1	C12	H12A	161.3°	144.7°
N1	C3	C4	O1	28.5°	90.0°
N1	C3	C4	N2	150.8°	90.0°
N1	C3	C4	H3	120.2°	120.0°
N1	C3	C4	H3A	120.2°	120.1°
C3	N1	C12	C13	168.6°	145.8°
C3	N1	C2	H2	18.4°	41.3°
C3	N1	C2	H2A	103.3°	81.9°
N1	C3	H3	H3A	119.4°	120.1°
C3	N1	C12	H12	49.8°	26.5°
C3	N1	C12	H12A	72.7°	94.8°
N1	C12	C13	O2	58.5°	117.7°
C12	N1	C3	C4	174.3°	172.7°
N1	C12	C13	H12	118.7°	119.3°
N1	C12	C13	H12A	118.8°	119.4°
C12	N1	C2	H2	108.5°	79.2°
C12	N1	C2	H2A	129.8°	157.6°
C12	N1	C3	H3	65.5°	52.8°
C12	N1	C3	H3A	54.1°	67.2°
N1	C12	H12	H12A	123.6°	121.2°
N1	C12	C13	H13	171.6°	120.2°
N3	O1	C4	N2	0.4°	0.0°
O1	N3	C5	N2	0.9°	0.0°
N3	O1	C4	C3	179.0°	180.0°
O1	N3	C5	C6	179.3°	180.0°
O1	C4	N2	C3	179.3°	180.0°
O1	C4	N2	C5	0.1°	0.0°
C4	O1	N3	C5	0.7°	0.0°
O1	C4	C3	H3	91.7°	150.0°
O1	C4	C3	H3A	148.7°	30.0°
C4	N2	C5	N3	0.7°	0.0°
C4	N2	C5	C6	179.1°	180.0°
N2	C4	C3	H3	89.0°	30.0°
N2	C4	C3	H3A	30.6°	149.9°
C5	N2	C4	C3	179.5°	180.0°
N2	C5	N3	C6	178.4°	180.0°
N2	C5	C6	C7	170.4°	180.0°
N2	C5	C6	C11	8.4°	0.3°
O2	C13	C12	H13	129.9°	122.1°
O2	C13	C1	H1	52.5°	22.5°
O2	C13	C1	H1A	174.4°	100.8°
O2	C13	C12	H12	177.2°	122.9°
O2	C13	C12	H12A	60.3°	1.6°
C4	C3	H3	H3A	119.4°	120.0°
N3	C5	C6	C7	7.9°	0.0°
N3	C5	C6	C11	173.4°	179.7°
C5	C6	C7	C11	178.8°	179.7°
C5	C6	C7	C8	178.9°	180.0°
C5	C6	C11	C10	179.2°	179.7°
C5	C6	C7	H7	1.1°	0.1°
C5	C6	C11	H11	0.8°	0.0°
C6	C7	C8	H7	180.0°	179.9°
C6	C7	C8	C9	0.1°	0.0°
C7	C6	C11	C10	0.4°	0.6°
C6	C7	C8	H8	179.9°	180.0°
C7	C6	C11	H11	179.6°	179.7°
C11	C6	C7	C8	0.1°	0.3°
C6	C11	C10	C9	0.4°	0.6°
C6	C11	C10	H11	180.0°	179.7°
C11	C6	C7	H7	179.9°	179.7°
C6	C11	C10	H10	179.6°	179.7°
C7	C8	C9	H8	180.0°	180.0°
C7	C8	C9	C10	0.1°	0.0°
C7	C8	C9	H9	179.8°	180.0°
C8	C9	C10	H9	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.4°
C9	C8	C7	H7	179.8°	180.0°
C8	C9	C10	H10	179.9°	179.9°
C9	C10	C11	H10	180.0°	179.7°
C10	C9	C8	H8	179.9°	180.0°
C9	C10	C11	H11	179.6°	179.7°
C11	C10	C9	H9	179.9°	179.7°
C12	C13	C1	H1	167.0°	96.4°
C12	C13	C1	H1A	71.1°	140.3°
C12	C13	O2	HO2	77.3°	177.2°
C13	C12	H12	H12A	123.5°	121.2°
H1	C1	C2	H2	96.8°	160.6°
H1	C1	C2	H2A	24.9°	37.4°
H1	C1	C13	H13	76.8°	144.6°
H1A	C1	C2	H2	25.0°	37.3°
H1A	C1	C2	H2A	146.8°	85.8°
H1A	C1	C13	H13	45.1°	21.3°
HO2	O2	C13	H13	51.6°	60.6°
H7	C7	C8	H8	0.2°	0.1°
H8	C8	C9	H9	0.2°	0.1°
H9	C9	C10	H10	0.1°	0.0°
H10	C10	C11	H11	0.4°	0.0°
H12	C12	C13	H13	52.9°	0.8°
H12A	C12	C13	H13	69.6°	120.5°

Release date:	2016-03-23
Definition date:	2016-03-15
Last modified:	2016-03-18
Release status:	REL
Processing site:	EBI
Derived from:	5FZ4