P13

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.39Å	1.42Å	Aromatic
C1	C6	sing	1.38Å	1.42Å	Aromatic
C1	H1	sing	1.08Å	1.07Å
C2	C3	sing	1.39Å	1.42Å	Aromatic
C2	C51	sing	1.48Å	1.40Å	Aromatic
C3	C4	doub	1.38Å	1.42Å	Aromatic
C3	H3	sing	1.08Å	1.07Å
C4	C5	sing	1.39Å	1.43Å	Aromatic
C4	CA1	sing	1.51Å	1.54Å
C5	C6	doub	1.39Å	1.42Å	Aromatic
C5	O	sing	1.36Å	1.44Å
C6	H6	sing	1.08Å	1.08Å
N	CB	sing	1.47Å	1.48Å
N	HN1A	sing	7.34Å	1.03Å
N	HN2	sing	1.01Å	1.03Å
CB	CA	sing	1.53Å	1.53Å
CB	HB1	sing	1.09Å	1.08Å
CB	HB2	sing	1.09Å	1.08Å
CA	C	sing	1.53Å	1.53Å
CA	HA1	sing	1.09Å	1.08Å
CA	HA2	sing	1.09Å	1.08Å
C	O	sing	1.43Å	1.44Å
C	HC1	sing	1.09Å	1.08Å
C	HC2	sing	1.09Å	1.08Å
CA1	NB	sing	1.47Å	1.48Å
CA1	HA11	sing	1.09Å	1.08Å
CA1	HA12	sing	1.09Å	1.08Å
NB	CG	sing	1.47Å	1.49Å
NB	HB11	sing	1.90Å	1.03Å
CG	CD	sing	1.53Å	1.53Å
CG	HG1	sing	1.09Å	1.08Å
CG	HG2	sing	1.09Å	1.08Å
CD	NE	sing	1.47Å	1.48Å
CD	HD1	sing	1.09Å	1.08Å
CD	HD2	sing	1.09Å	1.08Å
NE	CH1	sing	1.47Å	1.49Å
NE	CH2	sing	1.47Å	1.49Å
CH1	CI1	sing	1.53Å	1.54Å
CH1	HH11	sing	1.09Å	1.08Å
CH1	HH12	sing	1.09Å	1.08Å
CI1	NJ	sing	1.47Å	1.49Å
CI1	HI11	sing	1.09Å	1.08Å
CI1	HI12	sing	1.09Å	1.08Å
NJ	CI2	sing	1.47Å	1.49Å
NJ	HJ1	sing	8.25Å	1.03Å
CI2	CH2	sing	1.53Å	1.54Å
CI2	HI21	sing	1.09Å	1.08Å
CI2	HI22	sing	1.09Å	1.08Å
CH2	HH21	sing	1.09Å	1.08Å
CH2	HH22	sing	1.09Å	1.08Å
N1	C21	sing	1.37Å	1.41Å	Aromatic
N1	C81	sing	1.38Å	1.39Å	Aromatic
N1	HN1	sing	0.97Å	0.98Å
C21	C31	doub	1.34Å	1.41Å	Aromatic
C21	H2	sing	1.08Å	1.08Å
C31	C91	sing	1.47Å	1.38Å	Aromatic
C31	H31	sing	1.08Å	1.08Å
C41	C51	doub	1.39Å	1.42Å	Aromatic
C41	C91	sing	1.39Å	1.43Å	Aromatic
C41	H4	sing	1.08Å	1.08Å
C51	C61	sing	1.40Å	1.42Å	Aromatic
C61	C71	doub	1.36Å	1.42Å	Aromatic
C61	H61	sing	1.08Å	1.08Å
C71	C81	sing	1.39Å	1.43Å	Aromatic
C71	H7	sing	1.08Å	1.08Å
C81	C91	doub	1.41Å	1.41Å	Aromatic

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	120.3°	119.9°
C2	C1	H1	119.5°	120.0°
C1	C2	C3	119.9°	119.9°
C1	C2	C51	119.6°	120.1°
C6	C1	H1	120.2°	120.0°
C1	C6	C5	120.1°	120.1°
C1	C6	H6	119.9°	120.0°
C3	C2	C51	120.5°	120.0°
C2	C3	C4	120.2°	119.9°
C2	C3	H3	120.0°	120.0°
C2	C51	C41	120.0°	120.0°
C2	C51	C61	120.1°	119.9°
C4	C3	H3	119.8°	120.1°
C3	C4	C5	119.8°	120.1°
C3	C4	CA1	119.3°	120.0°
C5	C4	CA1	120.9°	119.9°
C4	C5	C6	119.7°	120.1°
C4	C5	O	120.4°	119.9°
C4	CA1	NB	110.4°	109.5°
C4	CA1	HA11	109.4°	109.5°
C4	CA1	HA12	109.2°	109.5°
C6	C5	O	119.9°	120.0°
C5	C6	H6	120.0°	119.9°
C5	O	C	110.3°	106.8°
CB	N	HN1A	109.5°	34.7°
CB	N	HN2	109.5°	106.7°
N	CB	CA	109.4°	109.5°
N	CB	HB1	109.5°	109.4°
N	CB	HB2	109.5°	109.5°
HN1A	N	HN2	109.4°	96.9°
CA	CB	HB1	109.5°	109.5°
CA	CB	HB2	109.5°	109.5°
CB	CA	C	109.5°	109.5°
CB	CA	HA1	109.5°	109.4°
CB	CA	HA2	109.5°	109.4°
HB1	CB	HB2	109.5°	109.4°
C	CA	HA1	109.4°	109.5°
C	CA	HA2	109.5°	109.4°
CA	C	O	109.4°	109.5°
CA	C	HC1	109.3°	109.5°
CA	C	HC2	109.5°	109.4°
HA1	CA	HA2	109.4°	109.5°
O	C	HC1	109.7°	109.5°
O	C	HC2	109.5°	109.5°
HC1	C	HC2	109.4°	109.5°
NB	CA1	HA11	109.5°	109.4°
NB	CA1	HA12	109.0°	109.5°
CA1	NB	CG	109.7°	106.7°
CA1	NB	HB11	109.4°	53.3°
HA11	CA1	HA12	109.3°	109.5°
CG	NB	HB11	109.6°	159.0°
NB	CG	CD	109.8°	109.5°
NB	CG	HG1	109.3°	109.5°
NB	CG	HG2	109.7°	109.5°
CD	CG	HG1	109.4°	109.5°
CD	CG	HG2	109.4°	109.4°
CG	CD	NE	109.4°	109.5°
CG	CD	HD1	109.5°	109.4°
CG	CD	HD2	109.5°	109.4°
HG1	CG	HG2	109.3°	109.5°
NE	CD	HD1	109.4°	109.5°
NE	CD	HD2	109.5°	109.5°
CD	NE	CH1	109.3°	106.7°
CD	NE	CH2	109.4°	106.7°
HD1	CD	HD2	109.5°	109.5°
CH1	NE	CH2	110.4°	106.9°
NE	CH1	CI1	109.4°	109.6°
NE	CH1	HH11	109.5°	109.4°
NE	CH1	HH12	109.4°	109.4°
NE	CH2	CI2	109.5°	109.7°
NE	CH2	HH21	109.5°	109.4°
NE	CH2	HH22	109.5°	109.4°
CI1	CH1	HH11	109.5°	109.4°
CI1	CH1	HH12	109.5°	109.5°
CH1	CI1	NJ	109.4°	109.6°
CH1	CI1	HI11	109.5°	109.4°
CH1	CI1	HI12	109.4°	109.4°
HH11	CH1	HH12	109.5°	109.4°
NJ	CI1	HI11	109.5°	109.5°
NJ	CI1	HI12	109.5°	109.4°
CI1	NJ	CI2	110.5°	106.9°
CI1	NJ	HJ1	109.2°	75.4°
HI11	CI1	HI12	109.4°	109.4°
CI2	NJ	HJ1	109.3°	52.2°
NJ	CI2	CH2	109.5°	109.7°
NJ	CI2	HI21	109.5°	109.5°
NJ	CI2	HI22	109.5°	109.4°
CH2	CI2	HI21	109.5°	109.4°
CH2	CI2	HI22	109.4°	109.4°
CI2	CH2	HH21	109.4°	109.5°
CI2	CH2	HH22	109.4°	109.5°
HI21	CI2	HI22	109.4°	109.4°
HH21	CH2	HH22	109.5°	109.4°
C21	N1	C81	104.2°	109.9°
C21	N1	HN1	127.9°	125.1°
N1	C21	C31	110.9°	110.0°
N1	C21	H2	123.1°	125.0°
C81	N1	HN1	127.9°	125.0°
N1	C81	C71	129.5°	133.3°
N1	C81	C91	110.4°	107.1°
C31	C21	H2	125.9°	125.0°
C21	C31	C91	105.9°	107.0°
C21	C31	H31	126.8°	126.5°
C91	C31	H31	127.3°	126.5°
C31	C91	C41	131.4°	133.9°
C31	C91	C81	108.5°	106.1°
C51	C41	C91	119.9°	119.4°
C51	C41	H4	120.1°	120.2°
C41	C51	C61	119.9°	120.1°
C91	C41	H4	120.0°	120.4°
C41	C91	C81	120.1°	120.0°
C51	C61	C71	120.0°	120.7°
C51	C61	H61	120.0°	119.6°
C71	C61	H61	119.9°	119.7°
C61	C71	C81	119.9°	120.2°
C61	C71	H7	120.0°	119.9°
C81	C71	H7	120.0°	119.9°
C71	C81	C91	120.1°	119.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	179.4°	179.9°
C1	C2	C3	C51	179.8°	179.9°
C1	C2	C3	C4	0.1°	0.3°
C1	C2	C3	H3	179.7°	179.9°
C2	C1	C6	C5	0.3°	0.1°
C2	C1	C6	H6	179.3°	180.0°
C1	C2	C51	C41	64.1°	40.0°
C1	C2	C51	C61	115.6°	140.3°
C6	C1	C2	C3	0.5°	0.1°
C6	C1	C2	C51	179.3°	180.0°
C1	C6	C5	C4	0.4°	0.3°
C1	C6	C5	H6	179.6°	180.0°
C1	C6	C5	O	179.4°	180.0°
H1	C1	C2	C3	179.9°	180.0°
H1	C1	C2	C51	0.1°	0.1°
H1	C1	C6	C5	179.7°	180.0°
H1	C1	C6	H6	0.1°	0.0°
C2	C3	C4	H3	179.8°	179.8°
C2	C3	C4	C5	0.9°	0.5°
C2	C3	C4	CA1	179.9°	179.9°
C3	C2	C51	C41	116.1°	139.9°
C3	C2	C51	C61	64.2°	39.8°
C51	C2	C3	C4	179.9°	179.8°
C51	C2	C3	H3	0.1°	0.0°
C2	C51	C41	C61	179.7°	179.7°
C2	C51	C41	C91	178.9°	179.7°
C2	C51	C41	H4	0.2°	0.0°
C2	C51	C61	C71	179.6°	180.0°
C2	C51	C61	H61	0.1°	0.0°
C3	C4	C5	CA1	179.0°	179.6°
C3	C4	C5	C6	1.1°	0.5°
C3	C4	C5	O	178.8°	179.7°
C3	C4	CA1	NB	151.5°	100.0°
C3	C4	CA1	HA11	88.0°	19.9°
C3	C4	CA1	HA12	31.6°	140.0°
H3	C3	C4	C5	178.9°	179.8°
H3	C3	C4	CA1	0.1°	0.2°
C4	C5	C6	O	179.9°	179.8°
C4	C5	C6	H6	179.9°	179.8°
C4	C5	O	C	116.1°	179.8°
C5	C4	CA1	NB	29.5°	79.6°
C5	C4	CA1	HA11	91.0°	160.5°
C5	C4	CA1	HA12	149.4°	40.5°
CA1	C4	C5	C6	179.9°	179.9°
CA1	C4	C5	O	0.2°	0.2°
C4	CA1	NB	HA11	120.5°	120.0°
C4	CA1	NB	HA12	120.0°	120.0°
C4	CA1	HA11	HA12	119.6°	120.0°
C4	CA1	NB	CG	167.3°	180.0°
C4	CA1	NB	HB11	47.0°	7.3°
C6	C5	O	C	64.0°	0.0°
O	C5	C6	H6	0.2°	0.0°
C5	O	C	CA	161.6°	180.0°
C5	O	C	HC1	41.7°	60.0°
C5	O	C	HC2	78.4°	60.0°
CB	N	HN1A	HN2	120.0°	109.4°
N	CB	CA	HB1	119.9°	120.0°
N	CB	CA	HB2	120.0°	120.0°
N	CB	HB1	HB2	120.0°	120.0°
N	CB	CA	C	169.4°	180.0°
N	CB	CA	HA1	70.6°	60.0°
N	CB	CA	HA2	49.3°	60.0°
HN1A	N	CB	CA	176.1°	11.5°
HN1A	N	CB	HB1	56.2°	108.5°
HN1A	N	CB	HB2	63.9°	131.6°
HN2	N	CB	CA	64.0°	66.2°
HN2	N	CB	HB1	176.1°	173.8°
HN2	N	CB	HB2	56.0°	53.8°
CA	CB	HB1	HB2	120.0°	120.0°
CB	CA	C	HA1	120.0°	120.0°
CB	CA	C	HA2	120.1°	119.9°
CB	CA	HA1	HA2	120.0°	120.0°
CB	CA	C	O	67.1°	180.0°
CB	CA	C	HC1	172.8°	60.0°
CB	CA	C	HC2	52.9°	60.0°
HB1	CB	CA	C	70.6°	60.0°
HB1	CB	CA	HA1	49.4°	180.0°
HB1	CB	CA	HA2	169.3°	60.0°
HB2	CB	CA	C	49.4°	60.0°
HB2	CB	CA	HA1	169.4°	60.0°
HB2	CB	CA	HA2	70.6°	179.9°
C	CA	HA1	HA2	120.0°	120.0°
CA	C	O	HC1	119.9°	120.0°
CA	C	O	HC2	120.0°	119.9°
CA	C	HC1	HC2	119.9°	119.9°
HA1	CA	C	O	172.9°	60.0°
HA1	CA	C	HC1	52.7°	180.0°
HA1	CA	C	HC2	67.1°	60.0°
HA2	CA	C	O	53.0°	60.1°
HA2	CA	C	HC1	67.2°	60.0°
HA2	CA	C	HC2	173.0°	180.0°
O	C	HC1	HC2	120.2°	120.0°
NB	CA1	HA11	HA12	119.4°	120.0°
CA1	NB	CG	HB11	120.2°	16.7°
CA1	NB	CG	CD	89.5°	180.0°
CA1	NB	CG	HG1	150.5°	60.0°
CA1	NB	CG	HG2	30.7°	60.0°
HA11	CA1	NB	CG	72.3°	60.0°
HA11	CA1	NB	HB11	167.4°	112.6°
HA12	CA1	NB	CG	47.3°	60.0°
HA12	CA1	NB	HB11	73.0°	127.4°
NB	CG	CD	HG1	119.9°	120.0°
NB	CG	CD	HG2	120.4°	120.0°
NB	CG	HG1	HG2	120.0°	120.0°
NB	CG	CD	NE	105.7°	180.0°
NB	CG	CD	HD1	134.4°	59.9°
NB	CG	CD	HD2	14.4°	60.0°
HB11	NB	CG	CD	30.6°	163.3°
HB11	NB	CG	HG1	89.4°	43.3°
HB11	NB	CG	HG2	150.8°	76.7°
CD	CG	HG1	HG2	119.8°	120.0°
CG	CD	NE	HD1	120.0°	120.0°
CG	CD	NE	HD2	120.1°	120.0°
CG	CD	HD1	HD2	120.1°	119.9°
CG	CD	NE	CH1	73.1°	170.0°
CG	CD	NE	CH2	165.9°	56.0°
HG1	CG	CD	NE	14.2°	60.0°
HG1	CG	CD	HD1	105.7°	180.0°
HG1	CG	CD	HD2	134.3°	60.0°
HG2	CG	CD	NE	133.9°	60.0°
HG2	CG	CD	HD1	14.0°	60.0°
HG2	CG	CD	HD2	106.0°	180.0°
NE	CD	HD1	HD2	120.0°	120.1°
CD	NE	CH1	CH2	120.3°	113.9°
CD	NE	CH1	CI1	179.8°	175.1°
CD	NE	CH1	HH11	59.8°	55.0°
CD	NE	CH1	HH12	60.2°	64.8°
CD	NE	CH2	CI2	179.6°	175.1°
CD	NE	CH2	HH21	60.4°	64.8°
CD	NE	CH2	HH22	59.7°	55.0°
HD1	CD	NE	CH1	46.8°	50.1°
HD1	CD	NE	CH2	74.2°	64.0°
HD2	CD	NE	CH1	166.8°	70.0°
HD2	CD	NE	CH2	45.8°	176.0°
NE	CH1	CI1	HH11	120.0°	120.0°
NE	CH1	CI1	HH12	119.9°	120.1°
NE	CH1	HH11	HH12	120.0°	119.9°
NE	CH1	CI1	NJ	58.9°	62.9°
NE	CH1	CI1	HI11	61.1°	177.0°
NE	CH1	CI1	HI12	178.9°	57.1°
CH1	NE	CH2	CI2	59.3°	61.2°
CH1	NE	CH2	HH21	179.3°	178.7°
CH1	NE	CH2	HH22	60.6°	58.9°
CH2	NE	CH1	CI1	59.5°	61.2°
CH2	NE	CH1	HH11	60.5°	58.9°
CH2	NE	CH1	HH12	179.5°	178.7°
NE	CH2	CI2	NJ	58.7°	62.9°
NE	CH2	CI2	HH21	119.9°	120.1°
NE	CH2	CI2	HH22	120.0°	120.0°
NE	CH2	CI2	HI21	178.8°	177.0°
NE	CH2	CI2	HI22	61.3°	57.1°
NE	CH2	HH21	HH22	120.1°	119.8°
CI1	CH1	HH11	HH12	120.1°	119.9°
CH1	CI1	NJ	HI11	120.1°	120.1°
CH1	CI1	NJ	HI12	120.0°	120.0°
CH1	CI1	HI11	HI12	120.0°	119.9°
CH1	CI1	NJ	CI2	59.5°	61.2°
CH1	CI1	NJ	HJ1	179.7°	19.1°
HH11	CH1	CI1	NJ	61.0°	57.1°
HH11	CH1	CI1	HI11	178.9°	63.0°
HH11	CH1	CI1	HI12	58.9°	177.1°
HH12	CH1	CI1	NJ	178.9°	177.0°
HH12	CH1	CI1	HI11	58.9°	56.9°
HH12	CH1	CI1	HI12	61.1°	62.9°
NJ	CI1	HI11	HI12	120.0°	120.0°
CI1	NJ	CI2	HJ1	120.2°	55.2°
CI1	NJ	CI2	CH2	59.4°	61.2°
CI1	NJ	CI2	HI21	179.4°	178.7°
CI1	NJ	CI2	HI22	60.6°	58.8°
HI11	CI1	NJ	CI2	60.6°	178.7°
HI11	CI1	NJ	HJ1	59.7°	139.2°
HI12	CI1	NJ	CI2	179.4°	58.8°
HI12	CI1	NJ	HJ1	60.3°	100.9°
NJ	CI2	CH2	HI21	120.1°	120.1°
NJ	CI2	CH2	HI22	120.0°	120.0°
NJ	CI2	HI21	HI22	120.0°	119.9°
NJ	CI2	CH2	HH21	178.7°	177.0°
NJ	CI2	CH2	HH22	61.3°	57.1°
HJ1	NJ	CI2	CH2	179.5°	6.0°
HJ1	NJ	CI2	HI21	60.4°	126.1°
HJ1	NJ	CI2	HI22	59.5°	114.0°
CH2	CI2	HI21	HI22	119.9°	119.9°
CI2	CH2	HH21	HH22	119.9°	119.9°
HI21	CI2	CH2	HH21	61.2°	56.9°
HI21	CI2	CH2	HH22	58.8°	63.0°
HI22	CI2	CH2	HH21	58.6°	63.0°
HI22	CI2	CH2	HH22	178.6°	177.1°
C21	N1	C81	HN1	179.5°	180.0°
N1	C21	C31	H2	179.8°	180.0°
N1	C21	C31	C91	0.7°	0.0°
N1	C21	C31	H31	179.8°	180.0°
C21	N1	C81	C71	179.5°	180.0°
C21	N1	C81	C91	0.4°	0.0°
C81	N1	C21	C31	0.7°	0.0°
C81	N1	C21	H2	179.5°	180.0°
N1	C81	C91	C31	0.0°	0.0°
N1	C81	C91	C41	180.0°	179.8°
N1	C81	C71	C61	179.3°	180.0°
N1	C81	C71	C91	179.9°	179.9°
N1	C81	C71	H7	0.0°	0.0°
HN1	N1	C21	C31	179.8°	180.0°
HN1	N1	C21	H2	0.0°	0.0°
HN1	N1	C81	C71	0.0°	0.1°
HN1	N1	C81	C91	179.9°	180.0°
C21	C31	C91	H31	179.5°	179.9°
C21	C31	C91	C41	179.5°	179.7°
C21	C31	C91	C81	0.4°	0.0°
H2	C21	C31	C91	179.5°	180.0°
H2	C21	C31	H31	0.0°	0.0°
C31	C91	C41	C51	179.2°	179.8°
C31	C91	C41	C81	179.9°	179.7°
C31	C91	C41	H4	0.1°	0.0°
C31	C91	C81	C71	179.9°	180.0°
H31	C31	C91	C41	0.0°	0.3°
H31	C31	C91	C81	179.9°	179.9°
C51	C41	C91	H4	179.1°	179.8°
C41	C51	C61	C71	0.1°	0.3°
C41	C51	C61	H61	179.7°	179.7°
C51	C41	C91	C81	0.7°	0.5°
C91	C41	C51	C61	0.7°	0.5°
C41	C91	C81	C71	0.0°	0.3°
H4	C41	C51	C61	179.8°	179.7°
H4	C41	C91	C81	179.8°	179.7°
C51	C61	C71	H61	179.6°	180.0°
C51	C61	C71	C81	0.5°	0.0°
C51	C61	C71	H7	179.8°	180.0°
C61	C71	C81	H7	179.3°	180.0°
C61	C71	C81	C91	0.6°	0.0°
H61	C61	C71	C81	179.1°	180.0°
H61	C61	C71	H7	0.2°	0.0°
H7	C71	C81	C91	179.9°	180.0°

Definition date:	2003-12-10
Last modified:	2020-06-17
Release status:	REL
Processing site:	EBI