PRD_000692

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O2	doub	1.21Å	1.43Å
C1	C3	sing	1.51Å	1.55Å
C1	H11	sing	1.08Å	1.10Å
C3	C4	sing	1.55Å	1.53Å
C3	N7	sing	1.47Å	1.46Å
C3	H31	sing	1.09Å	1.11Å
C4	C5	sing	1.55Å	1.48Å
C4	H41	sing	1.09Å	1.12Å
C4	H42	sing	1.09Å	1.11Å
C5	C6	sing	1.54Å	1.50Å
C5	H51	sing	1.09Å	1.12Å
C5	H52	sing	1.09Å	1.12Å
C6	N7	sing	1.47Å	1.47Å
C6	H61	sing	1.09Å	1.12Å
C6	H62	sing	1.09Å	1.12Å
N7	C8	sing	1.35Å	1.35Å
C8	O9	doub	1.21Å	1.24Å
C8	C10	sing	1.51Å	1.53Å
C10	C11	sing	1.54Å	1.52Å
C10	N14	sing	1.47Å	1.46Å
C10	H101	sing	1.09Å	1.12Å
C11	C12	sing	1.55Å	1.49Å
C11	H111	sing	1.09Å	1.12Å
C11	H112	sing	1.09Å	1.11Å
C12	C13	sing	1.55Å	1.52Å
C12	H121	sing	1.09Å	1.11Å
C12	H122	sing	1.09Å	1.12Å
C13	N14	sing	1.48Å	1.48Å
C13	H131	sing	1.09Å	1.11Å
C13	H132	sing	1.09Å	1.11Å
N14	C15	sing	1.35Å	1.34Å
C15	O16	doub	1.21Å	1.24Å
C15	O17	sing	1.35Å	1.32Å
O17	C18	sing	1.45Å	1.41Å
C18	C19	sing	1.51Å	1.50Å
C18	H181	sing	1.09Å	1.11Å
C18	H182	sing	1.09Å	1.11Å
C19	C20	doub	1.38Å	1.39Å	Aromatic
C19	C24	sing	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.38Å	1.39Å	Aromatic
C20	H201	sing	1.08Å	1.10Å
C21	C22	doub	1.38Å	1.39Å	Aromatic
C21	H211	sing	1.08Å	1.10Å
C22	C23	sing	1.38Å	1.39Å	Aromatic
C22	H221	sing	1.08Å	1.10Å
C23	C24	doub	1.38Å	1.39Å	Aromatic
C23	H231	sing	1.08Å	1.10Å
C24	H241	sing	1.08Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O2	C1	C3	110.5°	120.0°
O2	C1	H11	121.4°	120.0°
C3	C1	H11	128.1°	120.0°
C1	C3	C4	112.1°	110.4°
C1	C3	N7	111.3°	110.4°
C1	C3	H31	104.5°	110.3°
C4	C3	N7	103.1°	104.9°
C4	C3	H31	112.6°	110.3°
C3	C4	C5	104.2°	101.6°
C3	C4	H41	114.2°	111.0°
C3	C4	H42	114.3°	111.0°
N7	C3	H31	113.4°	110.4°
C3	N7	C6	111.7°	108.6°
C3	N7	C8	122.9°	125.7°
C5	C4	H41	114.2°	111.0°
C5	C4	H42	114.2°	111.0°
C4	C5	C6	106.7°	102.9°
C4	C5	H51	113.2°	110.7°
C4	C5	H52	113.2°	110.8°
H41	C4	H42	96.3°	110.9°
C6	C5	H51	113.2°	110.7°
C6	C5	H52	113.3°	110.7°
C5	C6	N7	103.6°	107.4°
C5	C6	H61	114.4°	109.9°
C5	C6	H62	114.4°	109.9°
H51	C5	H52	97.2°	110.8°
N7	C6	H61	114.5°	109.9°
N7	C6	H62	114.5°	109.8°
C6	N7	C8	125.3°	125.7°
H61	C6	H62	96.0°	110.0°
N7	C8	O9	122.3°	120.1°
N7	C8	C10	116.8°	120.0°
O9	C8	C10	121.0°	119.9°
C8	C10	C11	111.1°	109.9°
C8	C10	N14	111.6°	109.9°
C8	C10	H101	104.9°	109.9°
C11	C10	N14	102.2°	107.4°
C11	C10	H101	113.9°	109.8°
C10	C11	C12	101.9°	102.9°
C10	C11	H111	115.1°	110.7°
C10	C11	H112	115.1°	110.8°
N14	C10	H101	113.4°	109.8°
C10	N14	C13	110.8°	108.5°
C10	N14	C15	123.2°	125.8°
C12	C11	H111	115.1°	110.7°
C12	C11	H112	115.1°	110.7°
C11	C12	C13	103.1°	101.6°
C11	C12	H121	114.6°	111.0°
C11	C12	H122	114.6°	111.0°
H111	C11	H112	95.3°	110.8°
C13	C12	H121	114.7°	111.0°
C13	C12	H122	114.6°	111.0°
C12	C13	N14	102.8°	104.9°
C12	C13	H131	114.7°	110.3°
C12	C13	H132	114.7°	110.4°
H121	C12	H122	95.8°	110.9°
N14	C13	H131	114.8°	110.4°
N14	C13	H132	114.7°	110.3°
C13	N14	C15	125.9°	125.7°
H131	C13	H132	95.7°	110.4°
N14	C15	O16	121.8°	120.0°
N14	C15	O17	115.9°	119.9°
O16	C15	O17	122.3°	120.0°
C15	O17	C18	115.2°	120.0°
O17	C18	C19	108.7°	109.5°
O17	C18	H181	112.4°	109.5°
O17	C18	H182	112.5°	109.5°
C19	C18	H181	112.5°	109.5°
C19	C18	H182	112.5°	109.4°
C18	C19	C20	120.5°	120.0°
C18	C19	C24	120.6°	120.0°
H181	C18	H182	98.0°	109.5°
C20	C19	C24	118.9°	120.0°
C19	C20	C21	120.8°	120.0°
C19	C20	H201	119.7°	120.0°
C19	C24	C23	120.8°	120.0°
C19	C24	H241	119.7°	120.0°
C21	C20	H201	119.4°	120.0°
C20	C21	C22	119.8°	120.0°
C20	C21	H211	120.0°	120.0°
C22	C21	H211	120.2°	120.0°
C21	C22	C23	119.8°	120.0°
C21	C22	H221	120.0°	120.0°
C23	C22	H221	120.2°	120.0°
C22	C23	C24	119.9°	120.0°
C22	C23	H231	120.3°	120.0°
C24	C23	H231	119.8°	120.0°
C23	C24	H241	119.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O2	C1	C3	H11	179.9°	179.7°
O2	C1	C3	C4	59.5°	122.9°
O2	C1	C3	N7	55.4°	121.6°
O2	C1	C3	H31	178.2°	0.8°
C1	C3	C4	N7	119.9°	118.9°
C1	C3	C4	H31	117.6°	122.2°
C1	C3	N7	H31	117.6°	122.2°
C1	C3	C4	C5	89.9°	155.9°
C1	C3	C4	H41	35.3°	37.8°
C1	C3	C4	H42	144.8°	86.1°
C1	C3	N7	C6	103.7°	142.9°
C1	C3	N7	C8	80.7°	37.1°
H11	C1	C3	C4	120.5°	57.3°
H11	C1	C3	N7	124.6°	58.2°
H11	C1	C3	H31	1.8°	179.5°
C4	C3	N7	H31	122.0°	118.9°
C3	C4	C5	H41	125.3°	118.1°
C3	C4	C5	H42	125.3°	118.0°
C3	C4	H41	H42	120.2°	123.9°
C3	C4	C5	C6	32.9°	35.5°
C3	C4	C5	H51	92.4°	153.9°
C3	C4	C5	H52	158.2°	82.9°
C4	C3	N7	C6	16.7°	24.0°
C4	C3	N7	C8	158.9°	156.0°
N7	C3	C4	C5	29.9°	37.0°
N7	C3	C4	H41	155.2°	81.1°
N7	C3	C4	H42	95.3°	155.0°
C3	N7	C6	C5	2.9°	0.9°
C3	N7	C6	C8	175.5°	180.0°
C3	N7	C6	H61	128.1°	120.4°
C3	N7	C6	H62	122.3°	118.5°
C3	N7	C8	O9	1.2°	0.1°
C3	N7	C8	C10	179.6°	179.8°
H31	C3	C4	C5	152.5°	81.9°
H31	C3	C4	H41	82.2°	160.0°
H31	C3	C4	H42	27.3°	36.1°
H31	C3	N7	C6	138.7°	94.8°
H31	C3	N7	C8	36.9°	85.2°
C5	C4	H41	H42	120.1°	123.9°
C4	C5	C6	H51	125.3°	118.3°
C4	C5	C6	H52	125.3°	118.4°
C4	C5	H51	H52	119.1°	123.3°
C4	C5	C6	N7	22.4°	22.3°
C4	C5	C6	H61	147.7°	97.2°
C4	C5	C6	H62	102.9°	141.7°
H41	C4	C5	C6	158.2°	82.6°
H41	C4	C5	H51	32.9°	35.7°
H41	C4	C5	H52	76.5°	159.0°
H42	C4	C5	C6	92.4°	153.6°
H42	C4	C5	H51	142.3°	88.1°
H42	C4	C5	H52	32.9°	35.2°
C6	C5	H51	H52	119.2°	123.2°
C5	C6	N7	H61	125.2°	119.5°
C5	C6	N7	H62	125.2°	119.4°
C5	C6	H61	H62	120.2°	121.1°
C5	C6	N7	C8	178.4°	179.1°
H51	C5	C6	N7	102.8°	140.6°
H51	C5	C6	H61	22.5°	21.1°
H51	C5	C6	H62	131.9°	100.0°
H52	C5	C6	N7	147.7°	96.1°
H52	C5	C6	H61	87.0°	144.4°
H52	C5	C6	H62	22.4°	23.3°
N7	C6	H61	H62	120.4°	121.0°
C6	N7	C8	O9	173.9°	179.9°
C6	N7	C8	C10	5.3°	0.2°
H61	C6	N7	C8	56.3°	59.6°
H62	C6	N7	C8	53.2°	61.5°
N7	C8	O9	C10	179.2°	179.9°
N7	C8	C10	C11	83.5°	90.2°
N7	C8	C10	N14	163.2°	151.7°
N7	C8	C10	H101	40.0°	30.8°
O9	C8	C10	C11	97.3°	89.7°
O9	C8	C10	N14	16.0°	28.3°
O9	C8	C10	H101	139.2°	149.3°
C8	C10	C11	N14	119.1°	119.6°
C8	C10	C11	H101	118.2°	121.0°
C8	C10	N14	H101	118.2°	121.0°
C8	C10	C11	C12	80.9°	141.7°
C8	C10	C11	H111	44.4°	23.3°
C8	C10	C11	H112	153.8°	100.0°
C8	C10	N14	C13	100.0°	118.4°
C8	C10	N14	C15	83.1°	61.5°
C11	C10	N14	H101	123.0°	119.4°
C10	C11	C12	H111	125.3°	118.3°
C10	C11	C12	H112	125.3°	118.4°
C10	C11	H111	H112	120.9°	123.3°
C10	C11	C12	C13	43.7°	35.4°
C10	C11	C12	H121	81.6°	153.6°
C10	C11	C12	H122	169.0°	82.6°
C11	C10	N14	C13	18.8°	1.2°
C11	C10	N14	C15	158.2°	178.9°
N14	C10	C11	C12	38.2°	22.0°
N14	C10	C11	H111	163.5°	96.3°
N14	C10	C11	H112	87.1°	140.4°
C10	N14	C13	C12	7.8°	24.3°
C10	N14	C13	C15	176.9°	179.8°
C10	N14	C13	H131	133.0°	94.6°
C10	N14	C13	H132	117.5°	143.1°
C10	N14	C15	O16	0.8°	0.3°
C10	N14	C15	O17	178.8°	179.8°
H101	C10	C11	C12	160.9°	97.4°
H101	C10	C11	H111	73.8°	144.3°
H101	C10	C11	H112	35.6°	21.0°
H101	C10	N14	C13	141.8°	120.6°
H101	C10	N14	C15	35.2°	59.5°
C12	C11	H111	H112	121.0°	123.2°
C11	C12	C13	H121	125.2°	118.1°
C11	C12	C13	H122	125.3°	118.1°
C11	C12	H121	H122	120.5°	123.9°
C11	C12	C13	N14	31.9°	37.1°
C11	C12	C13	H131	157.2°	81.8°
C11	C12	C13	H132	93.3°	155.8°
H111	C11	C12	C13	169.0°	82.9°
H111	C11	C12	H121	43.7°	35.2°
H111	C11	C12	H122	65.8°	159.1°
H112	C11	C12	C13	81.6°	153.8°
H112	C11	C12	H121	153.1°	88.0°
H112	C11	C12	H122	43.7°	35.8°
C13	C12	H121	H122	120.5°	123.9°
C12	C13	N14	H131	125.2°	118.8°
C12	C13	N14	H132	125.3°	118.8°
C12	C13	H131	H132	120.6°	122.3°
C12	C13	N14	C15	175.4°	155.9°
H121	C12	C13	N14	93.3°	155.2°
H121	C12	C13	H131	32.0°	36.2°
H121	C12	C13	H132	141.4°	86.1°
H122	C12	C13	N14	157.2°	81.0°
H122	C12	C13	H131	77.5°	160.1°
H122	C12	C13	H132	31.9°	37.8°
N14	C13	H131	H132	120.6°	122.2°
C13	N14	C15	O16	177.3°	179.9°
C13	N14	C15	O17	2.3°	0.0°
H131	C13	N14	C15	50.1°	85.3°
H132	C13	N14	C15	59.4°	37.1°
N14	C15	O16	O17	179.6°	179.9°
N14	C15	O17	C18	179.3°	179.9°
O16	C15	O17	C18	0.4°	0.0°
C15	O17	C18	C19	105.3°	180.0°
C15	O17	C18	H181	20.0°	60.0°
C15	O17	C18	H182	129.5°	60.1°
O17	C18	C19	H181	125.2°	120.0°
O17	C18	C19	H182	125.3°	120.0°
O17	C18	H181	H182	118.4°	120.0°
O17	C18	C19	C20	86.3°	90.1°
O17	C18	C19	C24	93.1°	90.2°
C19	C18	H181	H182	118.4°	120.0°
C18	C19	C20	C24	179.5°	179.7°
C18	C19	C20	C21	179.3°	180.0°
C18	C19	C20	H201	0.7°	0.0°
C18	C19	C24	C23	179.2°	179.8°
C18	C19	C24	H241	0.8°	0.2°
H181	C18	C19	C20	38.9°	30.0°
H181	C18	C19	C24	141.6°	149.7°
H182	C18	C19	C20	148.4°	150.0°
H182	C18	C19	C24	32.1°	29.7°
C19	C20	C21	H201	180.0°	180.0°
C19	C20	C21	C22	0.1°	0.1°
C19	C20	C21	H211	179.9°	180.0°
C20	C19	C24	C23	0.2°	0.5°
C20	C19	C24	H241	179.8°	179.9°
C24	C19	C20	C21	0.2°	0.3°
C24	C19	C20	H201	179.9°	179.7°
C19	C24	C23	C22	0.2°	0.4°
C19	C24	C23	H241	180.0°	179.6°
C19	C24	C23	H231	179.8°	179.7°
C20	C21	C22	H211	180.0°	180.0°
C20	C21	C22	C23	0.0°	0.0°
C20	C21	C22	H221	180.0°	180.0°
H201	C20	C21	C22	180.0°	180.0°
H201	C20	C21	H211	0.1°	0.0°
C21	C22	C23	H221	180.0°	180.0°
C21	C22	C23	C24	0.1°	0.2°
C21	C22	C23	H231	179.9°	180.0°
H211	C21	C22	C23	180.0°	180.0°
H211	C21	C22	H221	0.0°	0.0°
C22	C23	C24	H231	179.9°	179.8°
C22	C23	C24	H241	179.8°	180.0°
H221	C22	C23	C24	179.9°	179.8°
H221	C22	C23	H231	0.1°	0.0°
H231	C23	C24	H241	0.2°	0.2°

Release date:	2012-12-12
Last modified:	2023-09-20
Processing site:	PDBE
Sub-components:	PHQ PRO PRI