TAC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	0.00Å	1.25Å
C1	C2	sing	0.00Å	1.43Å
C1	C1C	sing	0.00Å	1.55Å
C2	C21	sing	0.00Å	1.41Å
C2	C3	doub	0.00Å	1.40Å
C21	O21	doub	0.00Å	1.27Å
C21	N21	sing	0.00Å	1.37Å
N21	HN21	sing	0.00Å	1.02Å
N21	HN22	sing	0.00Å	1.02Å
C3	O3	sing	0.00Å	1.38Å
C3	C4	sing	0.00Å	1.47Å
O3	HO3	sing	0.00Å	0.95Å
C4	N4	sing	0.00Å	1.50Å
C4	C41	sing	0.00Å	1.52Å
C4	H4	sing	0.00Å	1.11Å
N4	C42	sing	0.00Å	1.52Å
N4	C43	sing	0.00Å	1.52Å
C42	H421	sing	0.00Å	1.11Å
C42	H422	sing	0.00Å	1.11Å
C42	H423	sing	0.00Å	1.11Å
C43	H431	sing	0.00Å	1.11Å
C43	H432	sing	0.00Å	1.12Å
C43	H433	sing	0.00Å	1.11Å
C41	C5	sing	0.00Å	1.56Å
C41	C1C	sing	0.00Å	1.57Å
C41	H41	sing	0.00Å	1.11Å
C5	C51	sing	0.00Å	1.52Å
C5	H51A	sing	0.00Å	1.12Å
C5	H52	sing	0.00Å	1.11Å
C51	C6	sing	0.00Å	1.53Å
C51	C1B	sing	0.00Å	1.53Å
C51	H51	sing	0.00Å	1.11Å
C6	C62	sing	0.00Å	1.51Å
C6	O6	sing	0.00Å	1.44Å
C6	C61	sing	0.00Å	1.54Å
C62	H621	sing	0.00Å	1.11Å
C62	H622	sing	0.00Å	1.12Å
C62	H623	sing	0.00Å	1.11Å
O6	HO6	sing	0.00Å	0.95Å
C61	C7	doub	0.00Å	1.39Å	Aromatic
C61	C1A	sing	0.00Å	1.41Å	Aromatic
C7	C8	sing	0.00Å	1.40Å	Aromatic
C7	H7	sing	0.00Å	1.10Å
C8	C9	doub	0.00Å	1.36Å	Aromatic
C8	H8	sing	0.00Å	1.10Å
C9	C10	sing	0.00Å	1.40Å	Aromatic
C9	H9	sing	0.00Å	1.10Å
C10	O10	sing	0.00Å	1.45Å
C10	C1A	doub	0.00Å	1.42Å	Aromatic
O10	HO1	sing	0.00Å	0.95Å
C1A	C11	sing	0.00Å	1.42Å
C11	O11	doub	0.00Å	1.24Å
C11	C1B	sing	0.00Å	1.39Å
C1B	C12	doub	0.00Å	1.39Å
C12	O12	sing	0.00Å	1.41Å
C12	C1C	sing	0.00Å	1.52Å
O12	HO2	sing	0.00Å	0.95Å
C1C	O1C	sing	0.00Å	1.43Å
O1C	HOC	sing	0.00Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	C2	121.6°	90.0°
O1	C1	C1C	116.0°	90.0°
C2	C1	C1C	117.3°	90.0°
C1	C2	C21	122.4°	90.0°
C1	C2	C3	117.3°	90.0°
C1	C1C	C41	109.5°	90.0°
C1	C1C	C12	118.1°	90.0°
C1	C1C	O1C	108.1°	90.0°
C21	C2	C3	119.6°	90.0°
C2	C21	O21	120.9°	90.0°
C2	C21	N21	121.9°	90.0°
C2	C3	O3	120.3°	90.0°
C2	C3	C4	121.2°	90.0°
O21	C21	N21	117.0°	90.0°
C21	N21	HN21	117.1°	90.0°
C21	N21	HN22	121.9°	90.0°
HN21	N21	HN22	120.9°	90.0°
O3	C3	C4	116.2°	90.0°
C3	O3	HO3	120.4°	90.0°
C3	C4	N4	113.2°	90.0°
C3	C4	C41	122.2°	90.0°
C3	C4	H4	113.6°	90.0°
N4	C4	C41	123.8°	90.0°
N4	C4	H4	105.7°	90.0°
C4	N4	C42	113.2°	90.0°
C4	N4	C43	105.8°	90.0°
C41	C4	H4	60.8°	90.0°
C4	C41	C5	112.0°	90.0°
C4	C41	C1C	103.3°	90.0°
C4	C41	H41	110.1°	90.0°
C42	N4	C43	106.2°	90.0°
N4	C42	H421	113.2°	90.0°
N4	C42	H422	110.8°	90.0°
N4	C42	H423	110.8°	90.0°
N4	C43	H431	105.7°	90.0°
N4	C43	H432	113.6°	90.0°
N4	C43	H433	113.6°	90.0°
H421	C42	H422	110.9°	90.0°
H421	C42	H423	110.9°	90.0°
H422	C42	H423	99.5°	90.0°
H431	C43	H432	113.6°	90.0°
H431	C43	H433	113.6°	90.0°
H432	C43	H433	96.8°	90.0°
C5	C41	C1C	103.3°	90.0°
C5	C41	H41	110.1°	90.0°
C41	C5	C51	110.0°	90.0°
C41	C5	H51A	112.0°	90.0°
C41	C5	H52	112.0°	90.0°
C1C	C41	H41	117.9°	90.0°
C41	C1C	C12	104.0°	90.0°
C41	C1C	O1C	109.3°	90.0°
C51	C5	H51A	112.1°	90.0°
C51	C5	H52	112.1°	90.0°
C5	C51	C6	117.6°	90.0°
C5	C51	C1B	115.1°	90.0°
C5	C51	H51	99.4°	90.0°
H51A	C5	H52	98.3°	90.0°
C6	C51	C1B	111.9°	90.0°
C6	C51	H51	103.7°	90.0°
C51	C6	C62	115.6°	90.0°
C51	C6	O6	104.6°	90.0°
C51	C6	C61	110.7°	90.0°
C1B	C51	H51	107.1°	90.0°
C51	C1B	C11	117.5°	90.0°
C51	C1B	C12	118.4°	90.0°
C62	C6	O6	108.0°	90.0°
C62	C6	C61	108.8°	90.0°
C6	C62	H621	115.6°	90.0°
C6	C62	H622	110.0°	90.0°
C6	C62	H623	110.0°	90.0°
O6	C6	C61	108.9°	90.0°
C6	O6	HO6	104.6°	90.0°
C6	C61	C7	120.2°	90.0°
C6	C61	C1A	120.3°	90.0°
H621	C62	H622	109.9°	90.0°
H621	C62	H623	110.0°	90.0°
H622	C62	H623	100.2°	90.0°
C7	C61	C1A	119.2°	90.0°
C61	C7	C8	120.7°	90.0°
C61	C7	H7	119.4°	90.0°
C61	C1A	C10	118.8°	90.0°
C61	C1A	C11	119.9°	90.0°
C8	C7	H7	119.9°	90.0°
C7	C8	C9	120.6°	90.0°
C7	C8	H8	121.1°	90.0°
C9	C8	H8	118.3°	90.0°
C8	C9	C10	120.1°	90.0°
C8	C9	H9	118.8°	90.0°
C10	C9	H9	121.1°	90.0°
C9	C10	O10	117.7°	90.0°
C9	C10	C1A	120.4°	90.0°
O10	C10	C1A	121.9°	90.0°
C10	O10	HO1	117.7°	90.0°
C10	C1A	C11	121.1°	90.0°
C1A	C11	O11	119.3°	90.0°
C1A	C11	C1B	122.2°	90.0°
O11	C11	C1B	118.1°	90.0°
C11	C1B	C12	122.9°	90.0°
C1B	C12	O12	121.3°	90.0°
C1B	C12	C1C	122.7°	90.0°
O12	C12	C1C	115.9°	90.0°
C12	O12	HO2	121.3°	90.0°
C12	C1C	O1C	107.6°	90.0°
C1C	O1C	HOC	108.1°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	C2	C1C	153.7°	90.0°
O1	C1	C2	C21	0.5°	90.0°
O1	C1	C2	C3	170.2°	90.0°
O1	C1	C1C	C41	151.2°	90.0°
O1	C1	C1C	C12	32.5°	90.0°
O1	C1	C1C	O1C	89.9°	90.0°
C1	C2	C21	C3	170.4°	90.0°
C1	C2	C21	O21	165.2°	90.0°
C1	C2	C21	N21	10.4°	90.0°
C1	C2	C3	O3	152.0°	90.0°
C1	C2	C3	C4	10.5°	90.0°
C2	C1	C1C	C41	53.7°	90.0°
C2	C1	C1C	C12	172.4°	90.0°
C2	C1	C1C	O1C	65.3°	90.0°
C1C	C1	C2	C21	154.2°	90.0°
C1C	C1	C2	C3	16.5°	90.0°
C1	C1C	C41	C4	58.2°	90.0°
C1	C1C	C41	C5	58.6°	90.0°
C1	C1C	C41	C12	127.1°	90.0°
C1	C1C	C41	O1C	118.2°	90.0°
C1	C1C	C41	H41	179.8°	90.0°
C1	C1C	C12	C1B	75.4°	90.0°
C1	C1C	C12	O12	101.1°	90.0°
C1	C1C	C12	O1C	122.6°	90.0°
C1	C1C	O1C	HOC	180.0°	90.0°
C2	C21	O21	N21	175.8°	90.0°
C2	C21	N21	HN21	4.2°	90.0°
C2	C21	N21	HN22	180.0°	90.0°
C21	C2	C3	O3	18.9°	90.0°
C21	C2	C3	C4	178.6°	90.0°
C3	C2	C21	O21	5.2°	90.0°
C3	C2	C21	N21	179.2°	90.0°
C2	C3	O3	C4	163.3°	90.0°
C2	C3	O3	HO3	180.0°	90.0°
C2	C3	C4	N4	168.7°	90.0°
C2	C3	C4	C41	1.5°	90.0°
C2	C3	C4	H4	70.7°	90.0°
O21	C21	N21	HN21	180.0°	90.0°
O21	C21	N21	HN22	4.2°	90.0°
C21	N21	HN21	HN22	175.8°	90.0°
O3	C3	C4	N4	5.5°	90.0°
O3	C3	C4	C41	164.7°	90.0°
O3	C3	C4	H4	126.1°	90.0°
C4	C3	O3	HO3	16.6°	90.0°
C3	C4	N4	C41	170.0°	90.0°
C3	C4	N4	H4	125.0°	90.0°
C3	C4	C41	H4	101.0°	90.0°
C3	C4	N4	C42	159.1°	90.0°
C3	C4	N4	C43	85.0°	90.0°
C3	C4	C41	C5	74.5°	90.0°
C3	C4	C41	C1C	36.0°	90.0°
C3	C4	C41	H41	162.7°	90.0°
N4	C4	C41	H4	89.9°	90.0°
C4	N4	C42	C43	115.6°	90.0°
C4	N4	C42	H421	180.0°	90.0°
C4	N4	C42	H422	54.7°	90.0°
C4	N4	C42	H423	54.7°	90.0°
C4	N4	C43	H431	180.0°	90.0°
C4	N4	C43	H432	54.7°	90.0°
C4	N4	C43	H433	54.7°	90.0°
N4	C4	C41	C5	116.3°	90.0°
N4	C4	C41	C1C	133.2°	90.0°
N4	C4	C41	H41	6.4°	90.0°
C41	C4	N4	C42	30.8°	90.0°
C41	C4	N4	C43	85.1°	90.0°
C4	C41	C5	C1C	110.5°	90.0°
C4	C41	C5	H41	122.8°	90.0°
C4	C41	C1C	H41	121.6°	90.0°
C4	C41	C5	C51	179.9°	90.0°
C4	C41	C5	H51A	54.6°	90.0°
C4	C41	C5	H52	54.8°	90.0°
C4	C41	C1C	C12	174.7°	90.0°
C4	C41	C1C	O1C	60.0°	90.0°
H4	C4	N4	C42	34.2°	90.0°
H4	C4	N4	C43	150.0°	90.0°
H4	C4	C41	C5	26.5°	90.0°
H4	C4	C41	C1C	136.9°	90.0°
H4	C4	C41	H41	96.3°	90.0°
N4	C42	H421	H422	125.3°	90.0°
N4	C42	H421	H423	125.2°	90.0°
N4	C42	H422	H423	116.7°	90.0°
C42	N4	C43	H431	59.5°	90.0°
C42	N4	C43	H432	175.3°	90.0°
C42	N4	C43	H433	65.9°	90.0°
C43	N4	C42	H421	64.4°	90.0°
C43	N4	C42	H422	60.9°	90.0°
C43	N4	C42	H423	170.3°	90.0°
N4	C43	H431	H432	125.3°	90.0°
N4	C43	H431	H433	125.3°	90.0°
N4	C43	H432	H433	119.5°	90.0°
H421	C42	H422	H423	116.8°	90.0°
H431	C43	H432	H433	119.5°	90.0°
C5	C41	C1C	H41	121.6°	90.0°
C41	C5	C51	H51A	125.2°	90.0°
C41	C5	C51	H52	125.3°	90.0°
C41	C5	H51A	H52	117.9°	90.0°
C41	C5	C51	C6	175.6°	90.0°
C41	C5	C51	C1B	40.5°	90.0°
C41	C5	C51	H51	73.4°	90.0°
C5	C41	C1C	C12	68.5°	90.0°
C5	C41	C1C	O1C	176.8°	90.0°
C1C	C41	C5	C51	69.4°	90.0°
C1C	C41	C5	H51A	55.8°	90.0°
C1C	C41	C5	H52	165.2°	90.0°
C41	C1C	C12	C1B	46.1°	90.0°
C41	C1C	C12	O12	137.4°	90.0°
C41	C1C	C12	O1C	115.9°	90.0°
C41	C1C	O1C	HOC	60.9°	90.0°
H41	C41	C5	C51	57.3°	90.0°
H41	C41	C5	H51A	177.4°	90.0°
H41	C41	C5	H52	68.0°	90.0°
H41	C41	C1C	C12	53.1°	90.0°
H41	C41	C1C	O1C	61.6°	90.0°
C51	C5	H51A	H52	118.0°	90.0°
C5	C51	C6	C1B	136.4°	90.0°
C5	C51	C6	H51	108.5°	90.0°
C5	C51	C1B	H51	109.4°	90.0°
C5	C51	C6	C62	53.0°	90.0°
C5	C51	C6	O6	65.6°	90.0°
C5	C51	C6	C61	177.3°	90.0°
C5	C51	C1B	C11	178.5°	90.0°
C5	C51	C1B	C12	13.4°	90.0°
H51A	C5	C51	C6	50.4°	90.0°
H51A	C5	C51	C1B	84.7°	90.0°
H51A	C5	C51	H51	161.3°	90.0°
H52	C5	C51	C6	59.1°	90.0°
H52	C5	C51	C1B	165.8°	90.0°
H52	C5	C51	H51	51.9°	90.0°
C6	C51	C1B	H51	113.0°	90.0°
C51	C6	C62	O6	116.7°	90.0°
C51	C6	C62	C61	125.3°	90.0°
C51	C6	O6	C61	118.4°	90.0°
C51	C6	C62	H621	179.9°	90.0°
C51	C6	C62	H622	54.8°	90.0°
C51	C6	C62	H623	54.7°	90.0°
C51	C6	O6	HO6	180.0°	90.0°
C51	C6	C61	C7	159.4°	90.0°
C51	C6	C61	C1A	26.6°	90.0°
C6	C51	C1B	C11	40.9°	90.0°
C6	C51	C1B	C12	151.0°	90.0°
C1B	C51	C6	C62	170.5°	90.0°
C1B	C51	C6	O6	70.9°	90.0°
C1B	C51	C6	C61	46.3°	90.0°
C51	C1B	C11	C1A	11.2°	90.0°
C51	C1B	C11	O11	161.9°	90.0°
C51	C1B	C11	C12	167.5°	90.0°
C51	C1B	C12	O12	166.1°	90.0°
C51	C1B	C12	C1C	17.6°	90.0°
H51	C51	C6	C62	55.5°	90.0°
H51	C51	C6	O6	174.1°	90.0°
H51	C51	C6	C61	68.8°	90.0°
H51	C51	C1B	C11	72.1°	90.0°
H51	C51	C1B	C12	96.0°	90.0°
C62	C6	O6	C61	118.0°	90.0°
C6	C62	H621	H622	125.2°	90.0°
C6	C62	H621	H623	125.3°	90.0°
C6	C62	H622	H623	115.8°	90.0°
C62	C6	O6	HO6	56.4°	90.0°
C62	C6	C61	C7	31.3°	90.0°
C62	C6	C61	C1A	154.6°	90.0°
O6	C6	C62	H621	63.2°	90.0°
O6	C6	C62	H622	61.9°	90.0°
O6	C6	C62	H623	171.4°	90.0°
O6	C6	C61	C7	86.2°	90.0°
O6	C6	C61	C1A	87.9°	90.0°
C61	C6	C62	H621	54.8°	90.0°
C61	C6	C62	H622	180.0°	90.0°
C61	C6	C62	H623	70.5°	90.0°
C61	C6	O6	HO6	61.6°	90.0°
C6	C61	C7	C1A	174.1°	90.0°
C6	C61	C7	C8	178.9°	90.0°
C6	C61	C7	H7	1.0°	90.0°
C6	C61	C1A	C10	177.3°	90.0°
C6	C61	C1A	C11	2.9°	90.0°
H621	C62	H622	H623	115.8°	90.0°
C61	C7	C8	H7	180.0°	90.0°
C61	C7	C8	C9	2.8°	90.0°
C61	C7	C8	H8	177.2°	90.0°
C7	C61	C1A	C10	3.1°	90.0°
C7	C61	C1A	C11	171.3°	90.0°
C1A	C61	C7	C8	4.8°	90.0°
C1A	C61	C7	H7	175.2°	90.0°
C61	C1A	C10	C9	0.4°	90.0°
C61	C1A	C10	O10	179.7°	90.0°
C61	C1A	C10	C11	174.3°	90.0°
C61	C1A	C11	O11	175.3°	90.0°
C61	C1A	C11	C1B	11.7°	90.0°
C7	C8	C9	H8	180.0°	90.0°
C7	C8	C9	C10	0.9°	90.0°
C7	C8	C9	H9	179.1°	90.0°
H7	C7	C8	C9	177.2°	90.0°
H7	C7	C8	H8	2.8°	90.0°
C8	C9	C10	H9	180.0°	90.0°
C8	C9	C10	O10	178.2°	90.0°
C8	C9	C10	C1A	2.5°	90.0°
H8	C8	C9	C10	179.1°	90.0°
H8	C8	C9	H9	0.9°	90.0°
C9	C10	O10	C1A	179.3°	90.0°
C9	C10	O10	HO1	180.0°	90.0°
C9	C10	C1A	C11	174.8°	90.0°
H9	C9	C10	O10	1.8°	90.0°
H9	C9	C10	C1A	177.5°	90.0°
O10	C10	C1A	C11	5.9°	90.0°
C1A	C10	O10	HO1	0.7°	90.0°
C10	C1A	C11	O11	1.0°	90.0°
C10	C1A	C11	C1B	174.1°	90.0°
C1A	C11	O11	C1B	173.3°	90.0°
C1A	C11	C1B	C12	178.7°	90.0°
O11	C11	C1B	C12	5.6°	90.0°
C11	C1B	C12	O12	1.3°	90.0°
C11	C1B	C12	C1C	175.0°	90.0°
C1B	C12	O12	C1C	176.6°	90.0°
C1B	C12	O12	HO2	180.0°	90.0°
C1B	C12	C1C	O1C	162.0°	90.0°
O12	C12	C1C	O1C	21.5°	90.0°
C1C	C12	O12	HO2	3.4°	90.0°
C12	C1C	O1C	HOC	51.5°	90.0°

Definition date:	1999-07-08
Last modified:	2011-06-04
Release status:	REL
Processing site:	RCSB
Derived from:	2TRT