HAL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CP1	CP2	doub	1.38Å	1.39Å	Aromatic
CP1	CP6	sing	1.38Å	1.40Å	Aromatic
CP1	C1	sing	1.51Å	1.51Å
CP2	CP3	sing	1.38Å	1.41Å	Aromatic
CP2	HP2	sing	1.08Å	1.10Å
CP3	CP4	doub	1.38Å	1.39Å	Aromatic
CP3	HP3	sing	1.08Å	1.10Å
CP4	CP5	sing	1.38Å	1.40Å	Aromatic
CP4	HP4	sing	1.08Å	1.10Å
CP5	CP6	doub	1.38Å	1.38Å	Aromatic
CP5	HP5	sing	1.08Å	1.10Å
CP6	HP6	sing	1.08Å	1.10Å
C1	C2	sing	1.53Å	1.50Å
C1	HC11	sing	1.09Å	1.12Å
C1	HC12	sing	1.09Å	1.11Å
C2	N1	sing	1.47Å	1.46Å
C2	HC21	sing	1.09Å	1.11Å
C2	HC22	sing	1.09Å	1.11Å
N1	C3	sing	1.35Å	1.33Å
N1	HN1	sing	0.97Å	1.02Å
C3	O1	doub	1.21Å	1.23Å
C3	C4	sing	1.51Å	1.52Å
C4	O2	sing	1.43Å	1.42Å
C4	HC41	sing	1.09Å	1.11Å
C4	HC42	sing	1.09Å	1.11Å
O2	P	sing	1.61Å	1.60Å
P	O3	doub	1.48Å	1.49Å
P	O4	sing	1.61Å	1.49Å
P	C5	sing	1.82Å	1.44Å
O4	HO4	sing	0.97Å	0.95Å
C5	C6	sing	1.53Å	1.54Å
C5	N2	sing	1.47Å	1.46Å
C5	HC5	sing	1.09Å	1.12Å
C6	CR1	sing	1.51Å	1.51Å
C6	HC61	sing	1.09Å	1.12Å
C6	HC62	sing	1.09Å	1.11Å
CR1	CR2	doub	1.38Å	1.39Å	Aromatic
CR1	CR6	sing	1.38Å	1.40Å	Aromatic
CR2	CR3	sing	1.38Å	1.40Å	Aromatic
CR2	HR2	sing	1.08Å	1.10Å
CR3	CR4	doub	1.38Å	1.39Å	Aromatic
CR3	HR3	sing	1.08Å	1.10Å
CR4	CR5	sing	1.38Å	1.40Å	Aromatic
CR4	HR4	sing	1.08Å	1.10Å
CR5	CR6	doub	1.38Å	1.40Å	Aromatic
CR5	HR5	sing	1.08Å	1.10Å
CR6	HR6	sing	1.08Å	1.10Å
N2	C7	sing	1.35Å	1.33Å
N2	HN2	sing	0.97Å	1.02Å
C7	O5	doub	1.21Å	1.23Å
C7	C8	sing	1.51Å	1.53Å
C8	C9	sing	1.53Å	1.54Å
C8	HC81	sing	1.09Å	1.11Å
C8	HC82	sing	1.09Å	1.12Å
C9	C10	sing	1.53Å	1.52Å
C9	HC91	sing	1.09Å	1.12Å
C9	HC92	sing	1.09Å	1.11Å
C10	C11	sing	1.51Å	1.52Å
C10	H101	sing	1.09Å	1.12Å
C10	H102	sing	1.09Å	1.11Å
C11	O6	sing	1.34Å	1.25Å
C11	O7	doub	1.21Å	1.25Å
O6	HO6	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CP2	CP1	CP6	118.6°	120.0°
CP2	CP1	C1	120.7°	120.0°
CP1	CP2	CP3	120.8°	120.0°
CP1	CP2	HP2	119.2°	120.0°
CP6	CP1	C1	120.6°	120.0°
CP1	CP6	CP5	121.1°	120.0°
CP1	CP6	HP6	119.9°	120.0°
CP1	C1	C2	113.3°	109.5°
CP1	C1	HC11	110.8°	109.5°
CP1	C1	HC12	110.8°	109.4°
CP3	CP2	HP2	120.0°	120.0°
CP2	CP3	CP4	119.5°	120.0°
CP2	CP3	HP3	120.7°	120.0°
CP4	CP3	HP3	119.8°	120.0°
CP3	CP4	CP5	119.9°	120.0°
CP3	CP4	HP4	119.9°	120.0°
CP5	CP4	HP4	120.2°	120.0°
CP4	CP5	CP6	120.1°	120.0°
CP4	CP5	HP5	120.3°	120.0°
CP6	CP5	HP5	119.6°	120.0°
CP5	CP6	HP6	119.0°	120.0°
C2	C1	HC11	110.8°	109.5°
C2	C1	HC12	110.8°	109.5°
C1	C2	N1	114.1°	109.5°
C1	C2	HC21	110.5°	109.5°
C1	C2	HC22	110.5°	109.5°
HC11	C1	HC12	99.5°	109.4°
N1	C2	HC21	110.5°	109.5°
N1	C2	HC22	110.5°	109.5°
C2	N1	C3	123.6°	120.0°
C2	N1	HN1	123.0°	120.0°
HC21	C2	HC22	99.7°	109.4°
C3	N1	HN1	113.4°	120.0°
N1	C3	O1	122.7°	120.0°
N1	C3	C4	117.0°	120.0°
O1	C3	C4	120.3°	120.0°
C3	C4	O2	110.4°	109.5°
C3	C4	HC41	111.9°	109.5°
C3	C4	HC42	111.8°	109.4°
O2	C4	HC41	111.8°	109.5°
O2	C4	HC42	111.8°	109.5°
C4	O2	P	120.9°	106.8°
HC41	C4	HC42	98.6°	109.4°
O2	P	O3	108.8°	109.5°
O2	P	O4	108.7°	109.5°
O2	P	C5	105.7°	109.4°
O3	P	O4	119.4°	109.5°
O3	P	C5	107.2°	109.5°
O4	P	C5	106.3°	109.5°
P	O4	HO4	108.7°	106.8°
P	C5	C6	112.1°	109.5°
P	C5	N2	111.9°	109.5°
P	C5	HC5	106.0°	109.5°
C6	C5	N2	109.7°	109.5°
C6	C5	HC5	108.4°	109.4°
C5	C6	CR1	114.2°	109.5°
C5	C6	HC61	110.5°	109.4°
C5	C6	HC62	110.5°	109.5°
N2	C5	HC5	108.5°	109.4°
C5	N2	C7	120.8°	120.0°
C5	N2	HN2	124.5°	120.0°
CR1	C6	HC61	110.5°	109.5°
CR1	C6	HC62	110.4°	109.5°
C6	CR1	CR2	120.5°	120.0°
C6	CR1	CR6	120.7°	120.0°
HC61	C6	HC62	99.8°	109.4°
CR2	CR1	CR6	118.7°	120.0°
CR1	CR2	CR3	120.8°	120.0°
CR1	CR2	HR2	119.3°	120.0°
CR1	CR6	CR5	120.8°	120.0°
CR1	CR6	HR6	119.4°	120.0°
CR3	CR2	HR2	119.9°	120.1°
CR2	CR3	CR4	120.2°	120.0°
CR2	CR3	HR3	120.2°	120.0°
CR4	CR3	HR3	119.6°	120.0°
CR3	CR4	CR5	119.5°	120.0°
CR3	CR4	HR4	120.0°	120.0°
CR5	CR4	HR4	120.5°	120.0°
CR4	CR5	CR6	119.9°	120.0°
CR4	CR5	HR5	120.0°	120.0°
CR6	CR5	HR5	120.2°	120.0°
CR5	CR6	HR6	119.8°	120.0°
C7	N2	HN2	114.7°	120.0°
N2	C7	O5	122.2°	120.0°
N2	C7	C8	117.2°	120.0°
O5	C7	C8	120.6°	120.0°
C7	C8	C9	112.8°	109.5°
C7	C8	HC81	111.0°	109.5°
C7	C8	HC82	111.0°	109.4°
C9	C8	HC81	111.0°	109.5°
C9	C8	HC82	111.0°	109.5°
C8	C9	C10	109.7°	109.5°
C8	C9	HC91	112.1°	109.5°
C8	C9	HC92	112.1°	109.5°
HC81	C8	HC82	99.3°	109.5°
C10	C9	HC91	112.2°	109.5°
C10	C9	HC92	112.1°	109.5°
C9	C10	C11	114.4°	109.5°
C9	C10	H101	110.4°	109.5°
C9	C10	H102	110.4°	109.4°
HC91	C9	HC92	98.3°	109.4°
C11	C10	H101	110.4°	109.5°
C11	C10	H102	110.4°	109.5°
C10	C11	O6	117.3°	120.0°
C10	C11	O7	120.4°	120.0°
H101	C10	H102	99.9°	109.5°
O6	C11	O7	122.4°	120.0°
C11	O6	HO6	117.2°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CP2	CP1	CP6	C1	178.9°	179.7°
CP1	CP2	CP3	HP2	180.0°	179.9°
CP1	CP2	CP3	CP4	0.0°	0.1°
CP1	CP2	CP3	HP3	180.0°	180.0°
CP2	CP1	CP6	CP5	0.2°	0.5°
CP2	CP1	CP6	HP6	179.7°	180.0°
CP2	CP1	C1	C2	152.9°	90.0°
CP2	CP1	C1	HC11	81.8°	30.0°
CP2	CP1	C1	HC12	27.6°	150.0°
CP6	CP1	CP2	CP3	0.2°	0.4°
CP6	CP1	CP2	HP2	179.8°	179.7°
CP1	CP6	CP5	CP4	0.1°	0.5°
CP1	CP6	CP5	HP6	180.0°	179.5°
CP1	CP6	CP5	HP5	179.9°	179.7°
CP6	CP1	C1	C2	25.9°	90.3°
CP6	CP1	C1	HC11	99.4°	149.7°
CP6	CP1	C1	HC12	151.2°	29.7°
C1	CP1	CP2	CP3	178.7°	179.9°
C1	CP1	CP2	HP2	1.3°	0.0°
C1	CP1	CP6	CP5	178.6°	179.8°
C1	CP1	CP6	HP6	1.4°	0.3°
CP1	C1	C2	HC11	125.3°	120.0°
CP1	C1	C2	HC12	125.3°	120.0°
CP1	C1	HC11	HC12	116.6°	119.9°
CP1	C1	C2	N1	177.8°	180.0°
CP1	C1	C2	HC21	52.5°	60.0°
CP1	C1	C2	HC22	57.0°	60.0°
CP2	CP3	CP4	HP3	180.0°	179.9°
CP2	CP3	CP4	CP5	0.1°	0.1°
CP2	CP3	CP4	HP4	179.9°	180.0°
HP2	CP2	CP3	CP4	180.0°	180.0°
HP2	CP2	CP3	HP3	0.0°	0.1°
CP3	CP4	CP5	HP4	180.0°	179.9°
CP3	CP4	CP5	CP6	0.0°	0.2°
CP3	CP4	CP5	HP5	180.0°	179.9°
HP3	CP3	CP4	CP5	179.9°	179.9°
HP3	CP3	CP4	HP4	0.1°	0.1°
CP4	CP5	CP6	HP5	180.0°	179.8°
CP4	CP5	CP6	HP6	179.8°	179.9°
HP4	CP4	CP5	CP6	180.0°	179.9°
HP4	CP4	CP5	HP5	0.1°	0.0°
HP5	CP5	CP6	HP6	0.2°	0.2°
C2	C1	HC11	HC12	116.7°	120.0°
C1	C2	N1	HC21	125.3°	120.0°
C1	C2	N1	HC22	125.2°	120.0°
C1	C2	HC21	HC22	116.3°	120.0°
C1	C2	N1	C3	176.1°	180.0°
C1	C2	N1	HN1	3.9°	0.0°
HC11	C1	C2	N1	57.0°	60.0°
HC11	C1	C2	HC21	177.8°	180.0°
HC11	C1	C2	HC22	68.3°	60.0°
HC12	C1	C2	N1	52.5°	60.0°
HC12	C1	C2	HC21	72.8°	60.0°
HC12	C1	C2	HC22	177.8°	180.0°
N1	C2	HC21	HC22	116.4°	120.0°
C2	N1	C3	HN1	180.0°	180.0°
C2	N1	C3	O1	1.3°	0.0°
C2	N1	C3	C4	179.7°	180.0°
HC21	C2	N1	C3	50.8°	60.0°
HC21	C2	N1	HN1	129.2°	120.0°
HC22	C2	N1	C3	58.7°	60.0°
HC22	C2	N1	HN1	121.3°	120.0°
N1	C3	O1	C4	178.4°	180.0°
N1	C3	C4	O2	48.8°	180.0°
N1	C3	C4	HC41	76.5°	60.0°
N1	C3	C4	HC42	174.0°	60.0°
HN1	N1	C3	O1	178.7°	180.0°
HN1	N1	C3	C4	0.3°	0.0°
O1	C3	C4	O2	132.8°	0.0°
O1	C3	C4	HC41	102.0°	120.0°
O1	C3	C4	HC42	7.6°	120.1°
C3	C4	O2	HC41	125.3°	120.0°
C3	C4	O2	HC42	125.2°	120.0°
C3	C4	HC41	HC42	117.8°	119.9°
C3	C4	O2	P	105.9°	180.0°
O2	C4	HC41	HC42	117.8°	120.0°
C4	O2	P	O3	96.7°	55.0°
C4	O2	P	O4	34.7°	65.0°
C4	O2	P	C5	148.5°	175.0°
HC41	C4	O2	P	19.4°	60.0°
HC42	C4	O2	P	128.9°	60.0°
O2	P	O3	O4	125.4°	120.0°
O2	P	O3	C5	113.9°	120.0°
O2	P	O4	C5	113.4°	119.9°
O2	P	O4	HO4	180.0°	60.0°
O2	P	C5	C6	171.1°	55.0°
O2	P	C5	N2	47.4°	175.0°
O2	P	C5	HC5	70.8°	65.0°
O3	P	O4	C5	121.2°	120.0°
O3	P	O4	HO4	54.6°	180.0°
O3	P	C5	C6	55.2°	175.0°
O3	P	C5	N2	68.5°	65.0°
O3	P	C5	HC5	173.3°	55.0°
O4	P	C5	C6	73.5°	65.0°
O4	P	C5	N2	162.7°	55.0°
O4	P	C5	HC5	44.6°	175.0°
C5	P	O4	HO4	66.6°	60.0°
P	C5	C6	N2	125.0°	120.0°
P	C5	C6	HC5	116.7°	120.0°
P	C5	N2	HC5	116.6°	120.0°
P	C5	C6	CR1	157.0°	60.0°
P	C5	C6	HC61	77.8°	60.0°
P	C5	C6	HC62	31.7°	179.9°
P	C5	N2	C7	123.7°	105.0°
P	C5	N2	HN2	56.3°	75.0°
C6	C5	N2	HC5	118.3°	119.9°
C5	C6	CR1	HC61	125.3°	120.0°
C5	C6	CR1	HC62	125.3°	120.0°
C5	C6	HC61	HC62	116.3°	119.9°
C5	C6	CR1	CR2	97.1°	90.0°
C5	C6	CR1	CR6	82.1°	90.3°
C6	C5	N2	C7	111.3°	135.0°
C6	C5	N2	HN2	68.7°	45.1°
N2	C5	C6	CR1	78.1°	180.0°
N2	C5	C6	HC61	47.2°	60.0°
N2	C5	C6	HC62	156.7°	59.9°
C5	N2	C7	HN2	180.0°	179.9°
C5	N2	C7	O5	0.3°	0.0°
C5	N2	C7	C8	179.4°	180.0°
HC5	C5	C6	CR1	40.3°	60.0°
HC5	C5	C6	HC61	165.6°	179.9°
HC5	C5	C6	HC62	85.0°	60.0°
HC5	C5	N2	C7	7.0°	15.0°
HC5	C5	N2	HN2	173.0°	165.0°
CR1	C6	HC61	HC62	116.3°	120.1°
C6	CR1	CR2	CR6	179.2°	179.7°
C6	CR1	CR2	CR3	179.0°	180.0°
C6	CR1	CR2	HR2	1.0°	0.0°
C6	CR1	CR6	CR5	179.0°	179.8°
C6	CR1	CR6	HR6	1.0°	0.2°
HC61	C6	CR1	CR2	137.7°	30.0°
HC61	C6	CR1	CR6	43.2°	149.8°
HC62	C6	CR1	CR2	28.2°	150.0°
HC62	C6	CR1	CR6	152.6°	29.7°
CR1	CR2	CR3	HR2	180.0°	180.0°
CR1	CR2	CR3	CR4	0.0°	0.1°
CR1	CR2	CR3	HR3	180.0°	180.0°
CR2	CR1	CR6	CR5	0.2°	0.4°
CR2	CR1	CR6	HR6	179.8°	180.0°
CR6	CR1	CR2	CR3	0.1°	0.3°
CR6	CR1	CR2	HR2	179.8°	179.8°
CR1	CR6	CR5	CR4	0.0°	0.4°
CR1	CR6	CR5	HR6	180.0°	179.6°
CR1	CR6	CR5	HR5	180.0°	179.7°
CR2	CR3	CR4	HR3	180.0°	179.9°
CR2	CR3	CR4	CR5	0.1°	0.0°
CR2	CR3	CR4	HR4	179.8°	180.0°
HR2	CR2	CR3	CR4	180.0°	180.0°
HR2	CR2	CR3	HR3	0.0°	0.1°
CR3	CR4	CR5	HR4	180.0°	180.0°
CR3	CR4	CR5	CR6	0.1°	0.2°
CR3	CR4	CR5	HR5	179.9°	179.9°
HR3	CR3	CR4	CR5	179.9°	179.9°
HR3	CR3	CR4	HR4	0.2°	0.1°
CR4	CR5	CR6	HR5	180.0°	179.9°
CR4	CR5	CR6	HR6	180.0°	180.0°
HR4	CR4	CR5	CR6	179.9°	179.8°
HR4	CR4	CR5	HR5	0.1°	0.1°
HR5	CR5	CR6	HR6	0.0°	0.1°
N2	C7	O5	C8	179.1°	180.0°
N2	C7	C8	C9	162.5°	180.0°
N2	C7	C8	HC81	72.3°	60.0°
N2	C7	C8	HC82	37.2°	60.0°
HN2	N2	C7	O5	179.7°	179.9°
HN2	N2	C7	C8	0.6°	0.0°
O5	C7	C8	C9	18.4°	0.0°
O5	C7	C8	HC81	106.8°	120.0°
O5	C7	C8	HC82	143.7°	120.0°
C7	C8	C9	HC81	125.3°	120.0°
C7	C8	C9	HC82	125.3°	120.0°
C7	C8	HC81	HC82	116.9°	120.0°
C7	C8	C9	C10	61.8°	180.0°
C7	C8	C9	HC91	63.4°	60.0°
C7	C8	C9	HC92	172.9°	60.0°
C9	C8	HC81	HC82	116.8°	120.0°
C8	C9	C10	HC91	125.3°	120.1°
C8	C9	C10	HC92	125.2°	120.0°
C8	C9	HC91	HC92	118.0°	120.0°
C8	C9	C10	C11	179.9°	180.0°
C8	C9	C10	H101	54.9°	59.9°
C8	C9	C10	H102	54.6°	60.0°
HC81	C8	C9	C10	172.9°	60.0°
HC81	C8	C9	HC91	61.8°	180.0°
HC81	C8	C9	HC92	47.6°	60.0°
HC82	C8	C9	C10	63.4°	60.0°
HC82	C8	C9	HC91	171.3°	60.0°
HC82	C8	C9	HC92	61.8°	180.0°
C10	C9	HC91	HC92	118.1°	120.0°
C9	C10	C11	H101	125.2°	120.0°
C9	C10	C11	H102	125.2°	120.0°
C9	C10	H101	H102	116.2°	119.9°
C9	C10	C11	O6	162.8°	180.0°
C9	C10	C11	O7	17.9°	0.0°
HC91	C9	C10	C11	54.6°	59.9°
HC91	C9	C10	H101	179.9°	180.0°
HC91	C9	C10	H102	70.7°	60.0°
HC92	C9	C10	C11	54.9°	60.0°
HC92	C9	C10	H101	70.4°	60.1°
HC92	C9	C10	H102	179.9°	180.0°
C11	C10	H101	H102	116.3°	120.0°
C10	C11	O6	O7	179.3°	180.0°
C10	C11	O6	HO6	180.0°	180.0°
H101	C10	C11	O6	71.9°	60.0°
H101	C10	C11	O7	107.4°	120.0°
H102	C10	C11	O6	37.6°	60.0°
H102	C10	C11	O7	143.1°	120.0°
O7	C11	O6	HO6	0.7°	0.0°

Definition date:	2002-08-29
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	1MJ7