PRD_000588

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O22	C7	doub	1.21Å	1.23Å
C7	N23	sing	1.35Å	1.30Å
C7	C1	sing	1.51Å	1.46Å
N23	C24	sing	1.47Å	1.43Å
C24	C25	sing	1.51Å	1.52Å
C25	C26	doub	1.38Å	1.41Å	Aromatic
C25	C30	sing	1.38Å	1.37Å	Aromatic
C26	C27	sing	1.38Å	1.41Å	Aromatic
C27	C28	doub	1.40Å	1.37Å	Aromatic
C28	C9	sing	1.48Å	1.52Å
C28	C29	sing	1.39Å	1.40Å	Aromatic
C9	N10	doub	1.30Å	1.32Å
C9	N11	sing	1.38Å	1.32Å
C29	C30	doub	1.38Å	1.41Å	Aromatic
C1	C2	sing	1.55Å	1.53Å
C1	N1	sing	1.47Å	1.27Å
C2	C3	sing	1.55Å	1.50Å
C3	C4	sing	1.54Å	1.52Å
C4	N1	sing	1.47Å	1.48Å
N1	C14	sing	1.35Å	1.30Å
C14	O32	doub	1.21Å	1.23Å
C14	C5	sing	1.51Å	1.51Å
C5	N21	sing	1.47Å	1.49Å
N21	C49	sing	1.47Å	1.48Å
C49	C48	sing	1.54Å	1.49Å
C49	C50	sing	1.50Å	1.37Å
C48	C47	sing	1.46Å	1.51Å
C47	C46	sing	1.54Å	1.50Å
C46	C52	sing	1.50Å	1.46Å
C52	C51	sing	1.54Å	1.46Å
C51	C50	sing	1.54Å	1.46Å
N23	HN23	sing	0.97Å	1.00Å
C24	H24	sing	1.09Å	1.10Å
C24	H24A	sing	1.09Å	1.10Å
C26	H26	sing	1.08Å	1.08Å
C27	H27	sing	1.08Å	1.08Å
N10	HN10	sing	0.97Å	1.00Å
N11	HN11	sing	0.97Å	1.00Å
N11	HN1A	sing	0.97Å	1.00Å
C29	H29	sing	1.08Å	1.08Å
C30	H30	sing	1.08Å	1.08Å
C1	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C2	H2A	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H3A	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C4	H4A	sing	1.09Å	1.10Å
C5	H5	sing	1.09Å	1.10Å
C5	H5A	sing	1.09Å	1.10Å
N21	HN21	sing	1.01Å	1.00Å
C49	H49	sing	1.09Å	1.10Å
C48	H48	sing	1.09Å	1.10Å
C48	H48A	sing	1.09Å	1.10Å
C47	H47	sing	1.09Å	1.10Å
C47	H47A	sing	1.09Å	1.10Å
C46	H46	sing	1.09Å	1.10Å
C46	H46A	sing	1.09Å	1.10Å
C52	H52	sing	1.09Å	1.10Å
C52	H52A	sing	1.09Å	1.10Å
C51	H51	sing	1.09Å	1.10Å
C51	H51A	sing	1.09Å	1.10Å
C50	H50	sing	1.09Å	1.10Å
C50	H50A	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O22	C7	N23	115.6°	120.0°
O22	C7	C1	122.4°	120.0°
N23	C7	C1	122.0°	120.0°
C7	N23	C24	128.1°	120.0°
C7	N23	HN23	116.0°	120.0°
C7	C1	C2	107.0°	110.3°
C7	C1	N1	121.3°	110.4°
C7	C1	H1	102.3°	110.3°
N23	C24	C25	110.4°	109.5°
C24	N23	HN23	116.0°	120.0°
N23	C24	H24	109.2°	109.4°
N23	C24	H24A	109.0°	109.4°
C24	C25	C26	118.0°	119.8°
C24	C25	C30	127.4°	119.9°
C25	C24	H24	109.2°	109.5°
C25	C24	H24A	109.0°	109.5°
C26	C25	C30	114.6°	120.2°
C25	C26	C27	125.6°	120.1°
C25	C26	H26	117.2°	119.9°
C25	C30	C29	119.4°	120.2°
C25	C30	H30	120.3°	119.9°
C26	C27	C28	120.0°	119.8°
C27	C26	H26	117.2°	119.9°
C26	C27	H27	120.0°	120.1°
C27	C28	C9	125.3°	120.1°
C27	C28	C29	114.1°	119.7°
C28	C27	H27	120.0°	120.1°
C9	C28	C29	120.6°	120.1°
C28	C9	N10	116.2°	120.0°
C28	C9	N11	122.5°	120.0°
C28	C29	C30	126.4°	119.9°
C28	C29	H29	116.8°	120.0°
N10	C9	N11	121.3°	120.0°
C9	N10	HN10	107.8°	119.9°
C9	N11	HN11	107.8°	120.0°
C9	N11	HN1A	126.1°	120.0°
C30	C29	H29	116.8°	120.1°
C29	C30	H30	120.3°	120.0°
C2	C1	N1	107.4°	104.8°
C1	C2	C3	105.1°	101.5°
C2	C1	H1	117.6°	110.4°
C1	C2	H2	110.9°	111.0°
C1	C2	H2A	111.9°	111.0°
C1	N1	C4	114.4°	108.7°
C1	N1	C14	125.8°	125.7°
N1	C1	H1	101.8°	110.5°
C2	C3	C4	102.6°	102.9°
C3	C2	H2	111.0°	111.0°
C3	C2	H2A	111.9°	111.0°
C2	C3	H3	111.9°	110.7°
C2	C3	H3A	113.3°	110.7°
C3	C4	N1	104.4°	107.3°
C4	C3	H3	111.8°	110.7°
C4	C3	H3A	113.3°	110.8°
C3	C4	H4	111.2°	109.9°
C3	C4	H4A	112.3°	109.8°
C4	N1	C14	119.7°	125.6°
N1	C4	H4	111.2°	109.9°
N1	C4	H4A	112.3°	109.9°
N1	C14	O32	116.2°	119.9°
N1	C14	C5	126.0°	120.0°
O32	C14	C5	117.7°	120.0°
C14	C5	N21	109.7°	109.5°
C14	C5	H5	109.4°	109.5°
C14	C5	H5A	109.3°	109.5°
C5	N21	C49	116.6°	111.0°
N21	C5	H5	109.4°	109.5°
N21	C5	H5A	109.4°	109.5°
C5	N21	HN21	107.2°	111.0°
N21	C49	C48	111.9°	109.6°
N21	C49	C50	102.6°	109.6°
C49	N21	HN21	107.1°	111.0°
N21	C49	H49	119.9°	109.6°
C48	C49	C50	124.8°	108.5°
C49	C48	C47	108.9°	112.4°
C48	C49	H49	93.9°	109.7°
C49	C48	H48	109.7°	108.9°
C49	C48	H48A	109.8°	108.9°
C49	C50	C51	95.2°	112.5°
C50	C49	H49	104.8°	109.8°
C49	C50	H50	114.6°	108.9°
C49	C50	H50A	117.4°	108.9°
C48	C47	C46	115.6°	112.4°
C47	C48	H48	109.6°	108.9°
C47	C48	H48A	109.8°	108.9°
C48	C47	H47	107.5°	108.9°
C48	C47	H47A	106.0°	108.9°
C47	C46	C52	113.1°	108.5°
C46	C47	H47	107.4°	108.9°
C46	C47	H47A	106.0°	108.9°
C47	C46	H46	108.3°	109.6°
C47	C46	H46A	107.4°	109.6°
C46	C52	C51	109.6°	112.5°
C52	C46	H46	108.3°	109.6°
C52	C46	H46A	107.5°	109.6°
C46	C52	H52	109.4°	108.9°
C46	C52	H52A	109.4°	108.9°
C52	C51	C50	125.8°	112.8°
C51	C52	H52	109.5°	108.9°
C51	C52	H52A	109.4°	108.8°
C52	C51	H51	104.4°	108.8°
C52	C51	H51A	100.5°	108.8°
C50	C51	H51	104.4°	108.8°
C50	C51	H51A	100.6°	108.8°
C51	C50	H50	114.5°	108.8°
C51	C50	H50A	117.4°	108.9°
H24	C24	H24A	110.1°	109.5°
HN11	N11	HN1A	126.1°	120.0°
H2	C2	H2A	106.1°	110.9°
H3	C3	H3A	104.3°	110.8°
H4	C4	H4A	105.6°	110.0°
H5	C5	H5A	109.6°	109.4°
H48	C48	H48A	109.0°	108.8°
H47	C47	H47A	114.4°	108.8°
H46	C46	H46A	112.3°	109.8°
H52	C52	H52A	109.5°	108.7°
H51	C51	H51A	123.4°	108.7°
H50	C50	H50A	99.0°	108.8°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O22	C7	N23	C1	178.9°	179.6°
O22	C7	N23	C24	8.1°	0.1°
O22	C7	C1	C2	102.3°	86.4°
O22	C7	C1	N1	21.3°	29.0°
O22	C7	N23	HN23	171.9°	180.0°
O22	C7	C1	H1	133.5°	151.4°
C7	N23	C24	HN23	180.0°	179.9°
C7	N23	C24	C25	104.1°	180.0°
N23	C7	C1	C2	76.5°	94.0°
N23	C7	C1	N1	159.9°	150.6°
C7	N23	C24	H24	135.8°	59.9°
C7	N23	C24	H24A	15.5°	60.0°
N23	C7	C1	H1	47.7°	28.2°
C1	C7	N23	C24	170.7°	179.7°
C7	C1	C2	N1	131.7°	118.8°
C7	C1	C2	H1	114.3°	122.2°
C7	C1	N1	H1	112.5°	122.3°
C7	C1	C2	C3	109.6°	155.9°
C7	C1	N1	C4	113.1°	142.9°
C7	C1	N1	C14	68.6°	37.1°
C1	C7	N23	HN23	9.3°	0.4°
C7	C1	C2	H2	10.5°	37.8°
C7	C1	C2	H2A	128.8°	86.1°
N23	C24	C25	H24	120.0°	120.0°
N23	C24	C25	H24A	119.6°	120.0°
N23	C24	C25	C26	115.3°	90.0°
N23	C24	C25	C30	64.7°	90.2°
N23	C24	H24	H24A	119.6°	119.9°
C24	C25	C26	C30	180.0°	179.8°
C24	C25	C26	C27	180.0°	180.0°
C24	C25	C30	C29	180.0°	179.7°
C25	C24	N23	HN23	75.9°	0.1°
C25	C24	H24	H24A	119.6°	120.0°
C24	C25	C26	H26	0.0°	0.1°
C24	C25	C30	H30	0.0°	0.1°
C25	C26	C27	H26	180.0°	180.0°
C25	C26	C27	C28	0.1°	0.0°
C26	C25	C30	C29	0.0°	0.5°
C26	C25	C24	H24	4.8°	30.0°
C26	C25	C24	H24A	125.1°	150.1°
C25	C26	C27	H27	179.9°	180.0°
C26	C25	C30	H30	180.0°	179.7°
C30	C25	C26	C27	0.0°	0.2°
C25	C30	C29	C28	0.1°	0.5°
C25	C30	C29	H30	180.0°	179.8°
C30	C25	C24	H24	175.3°	149.8°
C30	C25	C24	H24A	54.9°	29.8°
C30	C25	C26	H26	180.0°	179.7°
C25	C30	C29	H29	179.9°	179.8°
C26	C27	C28	H27	180.0°	180.0°
C26	C27	C28	C9	179.8°	180.0°
C26	C27	C28	C29	0.2°	0.0°
C27	C28	C9	C29	179.6°	180.0°
C27	C28	C9	N10	28.9°	0.0°
C27	C28	C9	N11	151.2°	180.0°
C27	C28	C29	C30	0.2°	0.3°
C28	C27	C26	H26	179.9°	180.0°
C27	C28	C29	H29	179.8°	180.0°
C28	C9	N10	N11	179.9°	180.0°
C9	C28	C29	C30	179.8°	179.7°
C9	C28	C27	H27	0.2°	0.0°
C28	C9	N10	HN10	180.0°	180.0°
C28	C9	N11	HN11	0.0°	0.0°
C28	C9	N11	HN1A	180.0°	180.0°
C9	C28	C29	H29	0.1°	0.0°
C29	C28	C9	N10	150.8°	180.0°
C29	C28	C9	N11	29.2°	0.0°
C28	C29	C30	H29	180.0°	179.7°
C29	C28	C27	H27	179.8°	180.0°
C28	C29	C30	H30	179.9°	179.7°
N10	C9	N11	HN11	180.0°	180.0°
N10	C9	N11	HN1A	0.1°	0.0°
N11	C9	N10	HN10	0.1°	0.1°
C9	N11	HN11	HN1A	179.9°	180.0°
C2	C1	N1	H1	124.1°	118.9°
C1	C2	C3	H2	120.0°	118.1°
C1	C2	C3	H2A	121.7°	118.0°
C1	C2	C3	C4	24.0°	35.5°
C2	C1	N1	C4	10.3°	24.2°
C2	C1	N1	C14	168.0°	155.9°
C1	C2	H2	H2A	121.8°	124.0°
C1	C2	C3	H3	96.0°	153.9°
C1	C2	C3	H3A	146.5°	82.9°
N1	C1	C2	C3	22.2°	37.1°
C1	N1	C4	C3	5.4°	1.1°
C1	N1	C4	C14	178.4°	179.9°
C1	N1	C14	O32	1.2°	4.6°
C1	N1	C14	C5	176.2°	175.4°
N1	C1	C2	H2	142.2°	81.0°
N1	C1	C2	H2A	99.5°	155.1°
C1	N1	C4	H4	125.4°	120.5°
C1	N1	C4	H4A	116.5°	118.3°
C2	C3	C4	H3	120.0°	118.3°
C2	C3	C4	H3A	122.5°	118.4°
C2	C3	C4	N1	18.5°	22.2°
C3	C2	C1	H1	136.2°	81.9°
C3	C2	H2	H2A	121.8°	123.9°
C2	C3	H3	H3A	122.8°	123.2°
C2	C3	C4	H4	138.5°	97.2°
C2	C3	C4	H4A	103.4°	141.6°
C3	C4	N1	H4	120.0°	119.5°
C3	C4	N1	H4A	121.9°	119.4°
C3	C4	N1	C14	176.2°	179.0°
C4	C3	C2	H2	144.0°	82.6°
C4	C3	C2	H2A	97.6°	153.6°
C4	C3	H3	H3A	122.8°	123.4°
C3	C4	H4	H4A	122.0°	121.0°
C4	N1	C14	O32	179.4°	175.5°
C4	N1	C14	C5	2.0°	4.5°
C4	N1	C1	H1	134.4°	94.8°
N1	C4	C3	H3	101.6°	140.5°
N1	C4	C3	H3A	141.0°	96.1°
N1	C4	H4	H4A	122.1°	121.1°
N1	C14	O32	C5	177.6°	180.0°
N1	C14	C5	N21	150.3°	180.0°
C14	N1	C1	H1	43.9°	85.2°
C14	N1	C4	H4	56.2°	59.5°
C14	N1	C4	H4A	61.9°	61.6°
N1	C14	C5	H5	89.7°	60.0°
N1	C14	C5	H5A	30.4°	60.0°
O32	C14	C5	N21	27.1°	0.0°
O32	C14	C5	H5	92.9°	120.1°
O32	C14	C5	H5A	147.0°	120.0°
C14	C5	N21	H5	120.0°	120.0°
C14	C5	N21	H5A	119.9°	120.0°
C14	C5	N21	C49	81.4°	180.0°
C14	C5	H5	H5A	119.9°	120.0°
C14	C5	N21	HN21	38.6°	56.1°
C5	N21	C49	HN21	120.0°	124.0°
C5	N21	C49	C48	87.7°	155.0°
C5	N21	C49	C50	136.2°	86.0°
N21	C5	H5	H5A	119.9°	120.0°
C5	N21	C49	H49	20.7°	34.6°
N21	C49	C48	C50	124.4°	119.6°
N21	C49	C48	H49	124.4°	120.4°
N21	C49	C50	H49	126.0°	120.5°
N21	C49	C48	C47	86.2°	160.4°
N21	C49	C50	C51	163.2°	146.1°
C49	N21	C5	H5	158.6°	60.0°
C49	N21	C5	H5A	38.5°	60.0°
N21	C49	C48	H48	33.8°	78.9°
N21	C49	C48	H48A	153.6°	39.6°
N21	C49	C50	H50	76.8°	25.4°
N21	C49	C50	H50A	38.7°	93.1°
C48	C49	C50	H49	105.7°	119.8°
C49	C48	C47	H48	120.0°	120.8°
C49	C48	C47	H48A	120.2°	120.8°
C49	C48	C47	C46	90.4°	61.9°
C48	C49	C50	C51	34.9°	94.2°
C48	C49	N21	HN21	152.3°	81.0°
C49	C48	H48	H48A	120.3°	118.6°
C49	C48	C47	H47	29.6°	177.3°
C49	C48	C47	H47A	152.4°	58.8°
C48	C49	C50	H50	154.9°	145.1°
C48	C49	C50	H50A	89.6°	26.6°
C50	C49	C48	C47	38.2°	80.0°
C49	C50	C51	C52	105.6°	41.8°
C49	C50	C51	H50	120.0°	120.8°
C49	C50	C51	H50A	124.5°	120.8°
C50	C49	N21	HN21	16.2°	38.0°
C50	C49	C48	H48	158.2°	40.7°
C50	C49	C48	H48A	82.0°	159.2°
C49	C50	C51	H51	134.4°	162.6°
C49	C50	C51	H51A	5.7°	79.1°
C49	C50	H50	H50A	125.7°	118.6°
C48	C47	C46	H47	120.0°	120.8°
C48	C47	C46	H47A	117.2°	120.8°
C48	C47	C46	C52	62.4°	80.0°
C47	C48	C49	H49	149.4°	40.0°
C47	C48	H48	H48A	120.2°	118.5°
C48	C47	H47	H47A	117.5°	118.5°
C48	C47	C46	H46	177.5°	39.7°
C48	C47	C46	H46A	56.0°	160.3°
C47	C46	C52	H46	120.0°	119.7°
C47	C46	C52	H46A	118.4°	119.7°
C47	C46	C52	C51	33.5°	94.1°
C46	C47	C48	H48	149.6°	58.8°
C46	C47	C48	H48A	29.8°	177.3°
C46	C47	H47	H47A	117.5°	118.6°
C47	C46	H46	H46A	118.5°	120.5°
C47	C46	C52	H52	86.5°	145.0°
C47	C46	C52	H52A	153.5°	26.6°
C46	C52	C51	H52	120.0°	120.8°
C46	C52	C51	H52A	120.0°	120.8°
C46	C52	C51	C50	81.9°	41.7°
C52	C46	C47	H47	57.6°	159.2°
C52	C46	C47	H47A	179.6°	40.8°
C52	C46	H46	H46A	118.5°	120.5°
C46	C52	H52	H52A	120.0°	118.5°
C46	C52	C51	H51	158.1°	79.1°
C46	C52	C51	H51A	29.4°	162.6°
C52	C51	C50	H51	120.0°	120.8°
C52	C51	C50	H51A	111.3°	120.9°
C51	C52	C46	H46	153.5°	25.6°
C51	C52	C46	H46A	84.9°	146.2°
C51	C52	H52	H52A	120.0°	118.4°
C52	C51	H51	H51A	113.2°	118.4°
C52	C51	C50	H50	134.4°	162.5°
C52	C51	C50	H50A	18.9°	79.1°
C51	C50	C49	H49	70.8°	25.6°
C50	C51	C52	H52	38.1°	162.5°
C50	C51	C52	H52A	158.1°	79.1°
C50	C51	H51	H51A	113.3°	118.4°
C51	C50	H50	H50A	125.8°	118.5°
HN23	N23	C24	H24	44.2°	120.0°
HN23	N23	C24	H24A	164.5°	120.0°
H26	C26	C27	H27	0.1°	0.0°
H29	C29	C30	H30	0.1°	0.0°
H1	C1	C2	H2	103.8°	160.0°
H1	C1	C2	H2A	14.5°	36.1°
H2	C2	C3	H3	24.0°	35.8°
H2	C2	C3	H3A	93.5°	159.0°
H2A	C2	C3	H3	142.3°	88.1°
H2A	C2	C3	H3A	24.8°	35.1°
H3	C3	C4	H4	18.4°	21.1°
H3	C3	C4	H4A	136.6°	100.1°
H3A	C3	C4	H4	99.0°	144.4°
H3A	C3	C4	H4A	19.1°	23.3°
H5	C5	N21	HN21	81.4°	176.1°
H5A	C5	N21	HN21	158.5°	64.0°
HN21	N21	C49	H49	99.3°	158.6°
H49	C49	C48	H48	90.7°	160.7°
H49	C49	C48	H48A	29.1°	80.8°
H49	C49	C50	H50	49.2°	95.1°
H49	C49	C50	H50A	164.7°	146.4°
H48	C48	C47	H47	90.5°	62.0°
H48	C48	C47	H47A	32.4°	179.6°
H48A	C48	C47	H47	149.8°	56.5°
H48A	C48	C47	H47A	87.4°	62.0°
H47	C47	C46	H46	62.4°	81.0°
H47	C47	C46	H46A	176.0°	39.5°
H47A	C47	C46	H46	60.4°	160.5°
H47A	C47	C46	H46A	61.2°	78.9°
H46	C46	C52	H52	33.5°	95.2°
H46	C46	C52	H52A	86.5°	146.3°
H46A	C46	C52	H52	155.1°	25.4°
H46A	C46	C52	H52A	35.1°	93.1°
H52	C52	C51	H51	81.9°	41.7°
H52	C52	C51	H51A	149.4°	76.6°
H52A	C52	C51	H51	38.1°	160.1°
H52A	C52	C51	H51A	90.6°	41.8°
H51	C51	C50	H50	14.4°	76.7°
H51	C51	C50	H50A	101.1°	41.7°
H51A	C51	C50	H50	114.3°	41.6°
H51A	C51	C50	H50A	130.2°	160.0°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	CGH PRO 00S