I7T

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O12	C12	sing	1.35Å	1.35Å
C12	C1B	doub	1.34Å	1.34Å
C12	C1C	sing	1.51Å	1.52Å
C1B	C11	sing	1.43Å	1.46Å
C1B	C5A	sing	1.51Å	1.52Å
C11	O11	doub	1.22Å	1.27Å
C11	C1A	sing	1.48Å	1.50Å
C1A	C10	sing	1.40Å	1.36Å	Aromatic
C1A	C61	doub	1.40Å	1.39Å	Aromatic
C10	O10	sing	1.36Å	1.30Å
C10	C9	doub	1.39Å	1.38Å	Aromatic
C9	C8	sing	1.38Å	1.37Å	Aromatic
C8	C7	doub	1.39Å	1.37Å	Aromatic
C7	C61	sing	1.38Å	1.41Å	Aromatic
C7	I7	sing	2.09Å	2.11Å
C61	C6	sing	1.51Å	1.49Å
C6	C5A	sing	1.53Å	1.52Å
C5	C41	sing	1.53Å	1.52Å
C5	C5A	sing	1.53Å	1.53Å
C1C	C1	sing	1.52Å	1.51Å
C1C	O1C	sing	1.43Å	1.44Å
C1C	C41	sing	1.53Å	1.50Å
C1	O1	doub	1.21Å	1.23Å
C1	C2	sing	1.46Å	1.47Å
C41	C4	sing	1.52Å	1.54Å
C4	N4	sing	1.47Å	1.50Å
C4	C3	sing	1.50Å	1.50Å
N4	C43	sing	1.47Å	1.49Å
N4	C42	sing	1.47Å	1.47Å
C3	O3	sing	1.34Å	1.30Å
C3	C2	doub	1.38Å	1.34Å
C2	C21	sing	1.47Å	1.51Å
C21	O21	doub	1.22Å	1.24Å
C21	N21	sing	1.35Å	1.33Å
O12	H12	sing	0.97Å	0.95Å
C5A	H5A	sing	1.09Å	1.10Å
O10	H10	sing	0.97Å	0.95Å
C9	H9	sing	1.08Å	1.08Å
C8	H8	sing	1.08Å	1.08Å
C6	H61C	sing	1.09Å	1.10Å
C6	H62C	sing	1.09Å	1.10Å
C5	H51C	sing	1.09Å	1.10Å
C5	H52C	sing	1.09Å	1.10Å
C41	H41	sing	1.09Å	1.10Å
O1C	H1C	sing	0.97Å	0.95Å
C4	H4	sing	1.09Å	1.10Å
C43	H431	sing	1.09Å	1.10Å
C43	H432	sing	1.09Å	1.10Å
C43	H433	sing	1.09Å	1.10Å
C42	H421	sing	1.09Å	1.10Å
C42	H422	sing	1.09Å	1.10Å
C42	H423	sing	1.09Å	1.10Å
O3	H3	sing	0.97Å	0.95Å
N21	H211	sing	0.97Å	1.00Å
N21	H212	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O12	C12	C1B	120.8°	118.0°
O12	C12	C1C	118.8°	118.0°
C12	O12	H12	109.5°	117.0°
C1B	C12	C1C	120.3°	124.1°
C12	C1B	C11	121.6°	118.8°
C12	C1B	C5A	122.7°	123.1°
C12	C1C	C1	110.3°	107.7°
C12	C1C	O1C	109.4°	110.5°
C12	C1C	C41	112.8°	109.1°
C11	C1B	C5A	115.6°	118.2°
C1B	C11	O11	123.2°	120.6°
C1B	C11	C1A	116.1°	118.8°
C1B	C5A	C6	112.7°	110.1°
C1B	C5A	C5	113.1°	110.3°
C1B	C5A	H5A	104.6°	109.2°
O11	C11	C1A	120.2°	120.6°
C11	C1A	C10	118.5°	120.5°
C11	C1A	C61	123.4°	119.6°
C10	C1A	C61	118.0°	119.9°
C1A	C10	O10	117.3°	120.2°
C1A	C10	C9	122.4°	119.6°
C1A	C61	C7	119.7°	119.7°
C1A	C61	C6	118.6°	120.2°
O10	C10	C9	120.2°	120.2°
C10	O10	H10	109.5°	114.0°
C10	C9	C8	120.3°	120.1°
C10	C9	H9	119.9°	120.0°
C9	C8	C7	119.0°	120.4°
C8	C9	H9	119.9°	120.0°
C9	C8	H8	120.5°	119.8°
C8	C7	C61	120.6°	120.3°
C8	C7	I7	114.6°	119.8°
C7	C8	H8	120.5°	119.8°
C61	C7	I7	124.8°	119.9°
C7	C61	C6	121.8°	120.1°
C61	C6	C5A	109.6°	110.1°
C61	C6	H61C	109.4°	109.3°
C61	C6	H62C	109.4°	109.3°
C6	C5A	C5	109.4°	109.5°
C6	C5A	H5A	108.7°	109.2°
C5A	C6	H61C	109.4°	109.3°
C5A	C6	H62C	109.4°	109.4°
C41	C5	C5A	110.0°	108.2°
C5	C41	C1C	107.4°	109.2°
C5	C41	C4	110.2°	112.0°
C41	C5	H51C	109.3°	109.8°
C41	C5	H52C	109.2°	109.7°
C5	C41	H41	111.9°	108.1°
C5	C5A	H5A	108.2°	108.5°
C5A	C5	H51C	109.3°	109.5°
C5A	C5	H52C	109.2°	109.8°
C1	C1C	O1C	108.5°	110.5°
C1	C1C	C41	107.1°	108.0°
C1C	C1	O1	120.0°	120.6°
C1C	C1	C2	117.0°	118.7°
O1C	C1C	C41	108.7°	110.9°
C1C	O1C	H1C	109.5°	114.0°
C1C	C41	C4	113.6°	111.8°
C1C	C41	H41	108.3°	108.0°
O1	C1	C2	122.5°	120.7°
C1	C2	C3	117.4°	120.3°
C1	C2	C21	119.0°	119.8°
C41	C4	N4	116.5°	108.9°
C41	C4	C3	112.9°	112.3°
C4	C41	H41	105.5°	107.6°
C41	C4	H4	104.1°	108.9°
N4	C4	C3	115.9°	108.9°
C4	N4	C43	105.6°	111.0°
C4	N4	C42	115.3°	111.0°
N4	C4	H4	99.9°	108.9°
C4	C3	O3	115.4°	118.9°
C4	C3	C2	125.3°	122.1°
C3	C4	H4	105.0°	108.9°
C43	N4	C42	111.3°	111.0°
N4	C43	H431	109.5°	109.5°
N4	C43	H432	109.4°	109.5°
N4	C43	H433	109.5°	109.5°
N4	C42	H421	109.5°	109.5°
N4	C42	H422	109.5°	109.5°
N4	C42	H423	109.5°	109.4°
O3	C3	C2	118.9°	119.0°
C3	O3	H3	109.5°	117.0°
C3	C2	C21	123.6°	119.9°
C2	C21	O21	124.9°	120.0°
C2	C21	N21	119.0°	120.0°
O21	C21	N21	115.5°	120.0°
C21	N21	H211	110.7°	120.0°
C21	N21	H212	124.6°	120.0°
H61C	C6	H62C	109.6°	109.3°
H51C	C5	H52C	109.9°	109.8°
H431	C43	H432	109.5°	109.4°
H431	C43	H433	109.4°	109.4°
H432	C43	H433	109.5°	109.5°
H421	C42	H422	109.5°	109.6°
H421	C42	H423	109.5°	109.4°
H422	C42	H423	109.5°	109.5°
H211	N21	H212	124.7°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O12	C12	C1B	C1C	178.8°	179.7°
O12	C12	C1B	C11	1.0°	1.1°
O12	C12	C1B	C5A	176.5°	179.7°
O12	C12	C1C	C1	85.6°	79.7°
O12	C12	C1C	O1C	33.6°	41.0°
O12	C12	C1C	C41	154.7°	163.3°
C12	C1B	C11	C5A	175.7°	179.2°
C12	C1B	C11	O11	0.0°	8.5°
C12	C1B	C11	C1A	172.2°	171.4°
C12	C1B	C5A	C6	138.3°	137.7°
C12	C1B	C5A	C5	13.6°	16.8°
C1B	C12	C1C	C1	93.2°	100.0°
C1B	C12	C1C	O1C	147.5°	139.3°
C1B	C12	C1C	C41	26.5°	17.0°
C1B	C12	O12	H12	97.0°	115.8°
C12	C1B	C5A	H5A	103.9°	102.4°
C1C	C12	C1B	C11	179.9°	179.2°
C1C	C12	C1B	C5A	4.7°	0.0°
C12	C1C	C41	C5	55.6°	50.6°
C12	C1C	C1	O1C	119.8°	120.7°
C12	C1C	C1	C41	123.1°	117.8°
C12	C1C	O1C	C41	123.6°	121.2°
C12	C1C	C1	O1	12.2°	22.6°
C12	C1C	C1	C2	175.6°	157.4°
C12	C1C	C41	C4	177.7°	175.1°
C1C	C12	O12	H12	81.9°	64.5°
C12	C1C	C41	H41	65.5°	66.7°
C12	C1C	O1C	H1C	37.4°	60.0°
C1B	C11	O11	C1A	171.9°	179.9°
C1B	C11	C1A	C10	166.2°	168.3°
C1B	C11	C1A	C61	10.7°	12.9°
C11	C1B	C5A	C6	46.0°	43.1°
C11	C1B	C5A	C5	170.7°	164.0°
C11	C1B	C5A	H5A	71.8°	76.8°
C5A	C1B	C11	O11	175.7°	170.7°
C5A	C1B	C11	C1A	12.1°	9.4°
C1B	C5A	C6	C61	56.5°	54.3°
C1B	C5A	C6	C5	126.7°	121.4°
C1B	C5A	C6	H5A	115.4°	119.9°
C1B	C5A	C5	C41	43.6°	49.8°
C1B	C5A	C5	H5A	115.3°	119.6°
C1B	C5A	C6	H61C	176.5°	174.4°
C1B	C5A	C6	H62C	63.4°	66.0°
C1B	C5A	C5	H51C	76.4°	69.8°
C1B	C5A	C5	H52C	163.4°	169.6°
O11	C11	C1A	C10	21.3°	11.8°
O11	C11	C1A	C61	161.8°	167.1°
C11	C1A	C10	C61	177.1°	178.8°
C11	C1A	C10	O10	3.7°	0.5°
C11	C1A	C10	C9	179.4°	179.6°
C11	C1A	C61	C7	179.2°	179.3°
C11	C1A	C61	C6	1.8°	1.6°
C1A	C10	O10	C9	176.9°	179.9°
C1A	C10	C9	C8	0.7°	0.4°
C10	C1A	C61	C7	2.2°	1.9°
C10	C1A	C61	C6	178.8°	177.3°
C1A	C10	O10	H10	79.7°	90.0°
C1A	C10	C9	H9	179.4°	179.6°
C61	C1A	C10	O10	179.2°	178.3°
C61	C1A	C10	C9	2.3°	1.6°
C1A	C61	C7	C8	0.5°	1.0°
C1A	C61	C7	C6	178.9°	179.2°
C1A	C61	C7	I7	178.8°	179.0°
C1A	C61	C6	C5A	34.9°	35.6°
C1A	C61	C6	H61C	154.9°	155.7°
C1A	C61	C6	H62C	85.1°	84.7°
O10	C10	C9	C8	177.4°	179.5°
O10	C10	C9	H9	2.6°	0.5°
C10	C9	C8	H9	180.0°	180.0°
C10	C9	C8	C7	1.1°	0.5°
C9	C10	O10	H10	97.2°	89.9°
C10	C9	C8	H8	178.9°	179.4°
C9	C8	C7	H8	180.0°	179.9°
C9	C8	C7	C61	1.2°	0.2°
C9	C8	C7	I7	179.4°	179.8°
C8	C7	C61	I7	179.4°	180.0°
C8	C7	C61	C6	179.5°	178.1°
C7	C8	C9	H9	178.8°	179.5°
C7	C61	C6	C5A	146.2°	145.3°
C61	C7	C8	H8	178.9°	179.7°
C7	C61	C6	H61C	26.2°	25.1°
C7	C61	C6	H62C	93.9°	94.5°
I7	C7	C61	C6	0.1°	1.8°
I7	C7	C8	H8	0.6°	0.3°
C61	C6	C5A	H61C	120.0°	120.1°
C61	C6	C5A	H62C	119.9°	120.2°
C61	C6	C5A	C5	176.8°	175.6°
C61	C6	C5A	H5A	58.9°	65.7°
C61	C6	H61C	H62C	119.9°	119.6°
C6	C5A	C5	C41	170.0°	171.1°
C6	C5A	C5	H5A	118.2°	119.2°
C5A	C6	H61C	H62C	119.9°	119.7°
C6	C5A	C5	H51C	50.1°	51.5°
C6	C5A	C5	H52C	70.2°	69.2°
C41	C5	C5A	H51C	120.0°	119.6°
C41	C5	C5A	H52C	119.8°	119.8°
C5	C41	C1C	C1	65.9°	66.2°
C5	C41	C1C	O1C	177.1°	172.6°
C5	C41	C1C	C4	122.1°	124.5°
C5	C41	C1C	H41	121.0°	117.3°
C5	C41	C4	H41	120.9°	118.7°
C5	C41	C4	N4	131.4°	166.1°
C5	C41	C4	C3	90.8°	73.1°
C41	C5	C5A	H5A	71.7°	69.8°
C41	C5	H51C	H52C	119.8°	120.7°
C5	C41	C4	H4	22.5°	47.5°
C5A	C5	C41	C1C	64.7°	69.4°
C5A	C5	C41	C4	171.0°	166.3°
C5	C5A	C6	H61C	56.8°	64.2°
C5	C5A	C6	H62C	63.2°	55.4°
C5A	C5	H51C	H52C	119.8°	120.6°
C5A	C5	C41	H41	54.1°	47.9°
C1	C1C	O1C	C41	116.1°	119.8°
C1C	C1	O1	C2	171.7°	180.0°
C1	C1C	C41	C4	56.2°	58.3°
C1C	C1	C2	C3	19.9°	12.0°
C1C	C1	C2	C21	157.4°	168.1°
C1	C1C	C41	H41	173.1°	176.5°
C1	C1C	O1C	H1C	83.0°	59.0°
O1C	C1C	C1	O1	107.6°	98.1°
O1C	C1C	C1	C2	64.6°	81.9°
O1C	C1C	C41	C4	60.8°	62.9°
O1C	C1C	C41	H41	56.1°	55.2°
C41	C1C	C1	O1	135.3°	140.4°
C41	C1C	C1	C2	52.5°	39.6°
C1C	C41	C4	H41	118.5°	118.4°
C1C	C41	C4	N4	108.0°	70.9°
C1C	C41	C4	C3	29.7°	49.8°
C1C	C41	C5	H51C	55.3°	50.1°
C1C	C41	C5	H52C	175.5°	170.8°
C41	C1C	O1C	H1C	160.9°	178.9°
C1C	C41	C4	H4	143.1°	170.5°
O1	C1	C2	C3	168.1°	168.0°
O1	C1	C2	C21	14.5°	11.9°
C1	C2	C3	C4	11.2°	1.5°
C1	C2	C3	O3	175.9°	178.6°
C1	C2	C3	C21	177.2°	179.9°
C1	C2	C21	O21	170.4°	78.3°
C1	C2	C21	N21	0.8°	101.7°
C41	C4	N4	C3	136.5°	122.8°
C41	C4	N4	H4	111.4°	118.6°
C41	C4	C3	H4	112.8°	120.7°
C41	C4	N4	C43	76.9°	171.2°
C41	C4	N4	C42	46.4°	64.9°
C41	C4	C3	O3	179.1°	159.4°
C41	C4	C3	C2	6.0°	20.7°
C4	C41	C5	H51C	69.0°	74.2°
C4	C41	C5	H52C	51.3°	46.5°
N4	C4	C3	H4	109.1°	118.6°
C4	N4	C43	C42	125.7°	124.0°
N4	C4	C3	O3	42.8°	79.9°
N4	C4	C3	C2	144.1°	100.0°
N4	C4	C41	H41	10.5°	47.5°
C4	N4	C43	H431	139.1°	60.0°
C4	N4	C43	H432	100.9°	180.0°
C4	N4	C43	H433	19.1°	60.0°
C4	N4	C42	H421	29.3°	56.8°
C4	N4	C42	H422	90.7°	176.9°
C4	N4	C42	H423	149.3°	63.2°
C3	C4	N4	C43	146.6°	48.4°
C3	C4	N4	C42	90.1°	172.3°
C4	C3	O3	C2	173.5°	179.9°
C4	C3	C2	C21	171.6°	178.6°
C3	C4	C41	H41	148.3°	168.2°
C4	C3	O3	H3	135.0°	176.8°
C43	N4	C4	H4	34.5°	70.2°
N4	C43	H431	H432	120.0°	120.0°
N4	C43	H431	H433	120.0°	120.0°
N4	C43	H432	H433	120.0°	120.1°
C43	N4	C42	H421	149.5°	67.2°
C43	N4	C42	H422	29.5°	52.9°
C43	N4	C42	H423	90.5°	172.9°
C42	N4	C4	H4	157.7°	53.7°
C42	N4	C43	H431	95.2°	176.1°
C42	N4	C43	H432	24.8°	56.1°
C42	N4	C43	H433	144.8°	64.0°
N4	C42	H421	H422	120.0°	120.0°
N4	C42	H421	H423	120.0°	119.9°
N4	C42	H422	H423	120.0°	119.9°
O3	C3	C2	C21	1.3°	1.3°
O3	C3	C4	H4	66.3°	38.7°
C3	C2	C21	O21	12.5°	101.8°
C3	C2	C21	N21	176.4°	78.2°
C2	C3	C4	H4	106.8°	141.4°
C2	C3	O3	H3	51.4°	3.3°
C2	C21	O21	N21	171.4°	180.0°
C2	C21	N21	H211	4.3°	4.2°
C2	C21	N21	H212	175.7°	175.7°
O21	C21	N21	H211	176.3°	175.8°
O21	C21	N21	H212	3.7°	4.3°
C21	N21	H211	H212	180.0°	179.9°
H5A	C5A	C6	H61C	61.1°	54.5°
H5A	C5A	C6	H62C	178.8°	174.1°
H5A	C5A	C5	H51C	168.3°	170.6°
H5A	C5A	C5	H52C	48.0°	50.0°
H9	C9	C8	H8	1.1°	0.5°
H51C	C5	C41	H41	174.0°	167.4°
H52C	C5	C41	H41	65.7°	71.9°
H41	C41	C4	H4	98.4°	71.1°
H431	C43	H432	H433	120.0°	120.0°
H421	C42	H422	H423	120.0°	120.0°

Definition date:	2010-04-05
Last modified:	2011-06-04
Release status:	REL
Processing site:	EBI
Derived from:	2XB5