PRD_000553

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C1	sing	1.47Å	1.50Å
C2	C1	sing	1.53Å	1.54Å
C1	C4	sing	1.53Å	1.54Å
C1	H1	sing	1.09Å	1.10Å
O1	C2	sing	1.43Å	1.44Å
C2	C3	sing	1.51Å	1.52Å
C2	H2	sing	1.09Å	1.10Å
N1	H3	sing	1.01Å	1.00Å
N1	H4	sing	1.01Å	1.00Å
O1	H5	sing	0.97Å	0.95Å
C3	O2	doub	1.21Å	1.23Å
C4	C5	sing	1.51Å	1.52Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C6	C5	doub	1.38Å	1.39Å	Aromatic
C5	C10	sing	1.38Å	1.40Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C6	H8	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.39Å	Aromatic
C7	H9	sing	1.08Å	1.08Å
C8	C9	sing	1.38Å	1.39Å	Aromatic
C8	H10	sing	1.08Å	1.08Å
C10	C9	doub	1.38Å	1.40Å	Aromatic
C9	H11	sing	1.08Å	1.08Å
C10	H12	sing	1.08Å	1.08Å
N2	C11	sing	1.47Å	1.46Å
N2	C15	sing	1.47Å	1.48Å
C11	C12	sing	1.51Å	1.52Å
C11	C13	sing	1.54Å	1.52Å
C11	H13	sing	1.09Å	1.10Å
C12	O3	doub	1.21Å	1.23Å
C13	C14	sing	1.55Å	1.50Å
C13	H14	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C14	C15	sing	1.55Å	1.52Å
C14	H16	sing	1.09Å	1.10Å
C14	H17	sing	1.09Å	1.10Å
C15	H18	sing	1.09Å	1.10Å
C15	H19	sing	1.09Å	1.10Å
N3	C16	sing	1.47Å	1.46Å
N3	C20	sing	1.47Å	1.47Å
C16	C17	sing	1.51Å	1.53Å
C16	C18	sing	1.54Å	1.52Å
C16	H20	sing	1.09Å	1.10Å
C17	O4	doub	1.21Å	1.23Å
C18	C19	sing	1.55Å	1.48Å
C18	H21	sing	1.09Å	1.10Å
C18	H22	sing	1.09Å	1.10Å
C19	C20	sing	1.55Å	1.51Å
C19	H23	sing	1.09Å	1.10Å
C19	H24	sing	1.09Å	1.10Å
C20	H25	sing	1.09Å	1.10Å
C20	H26	sing	1.09Å	1.10Å
N4	C21	sing	1.46Å	1.46Å
N4	H27	sing	0.97Å	1.00Å
C21	C22	sing	1.51Å	1.53Å
C21	C23	sing	1.53Å	1.51Å
C21	H28	sing	1.09Å	1.10Å
C22	O5	doub	1.21Å	1.24Å
C23	H29	sing	1.09Å	1.10Å
C23	H30	sing	1.09Å	1.10Å
C23	H31	sing	1.09Å	1.10Å
N5	H32	sing	0.97Å	1.00Å
N5	H33	sing	0.97Å	1.00Å
C3	N2	sing	1.35Å	1.34Å
N5	C22	sing	1.35Å	1.33Å
C12	N3	sing	1.35Å	1.34Å
C17	N4	sing	1.35Å	1.33Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N1	C1	C2	110.2°	109.4°
N1	C1	C4	110.1°	109.4°
N1	C1	H1	109.2°	109.5°
C1	N1	H3	109.5°	111.0°
C1	N1	H4	109.5°	111.0°
C2	C1	C4	110.0°	109.5°
C2	C1	H1	108.6°	109.4°
C1	C2	O1	110.6°	109.5°
C1	C2	C3	110.5°	109.5°
C1	C2	H2	108.1°	109.5°
C4	C1	H1	108.6°	109.5°
C1	C4	C5	114.4°	109.4°
C1	C4	H6	108.2°	109.5°
C1	C4	H7	108.2°	109.6°
O1	C2	C3	109.7°	109.5°
O1	C2	H2	109.5°	109.5°
C2	O1	H5	109.5°	114.1°
C3	C2	H2	108.3°	109.4°
C2	C3	O2	120.9°	119.9°
C2	C3	N2	116.7°	120.0°
H3	N1	H4	109.5°	111.0°
O2	C3	N2	122.4°	120.1°
C5	C4	H6	108.2°	109.5°
C5	C4	H7	108.3°	109.5°
C4	C5	C6	120.5°	120.0°
C4	C5	C10	121.0°	120.0°
H6	C4	H7	109.5°	109.5°
C6	C5	C10	118.4°	120.0°
C5	C6	C7	121.1°	120.0°
C5	C6	H8	119.4°	119.9°
C5	C10	C9	121.0°	120.0°
C5	C10	H12	119.6°	120.0°
C7	C6	H8	119.4°	120.0°
C6	C7	C8	119.8°	120.0°
C6	C7	H9	120.1°	120.0°
C8	C7	H9	120.1°	120.0°
C7	C8	C9	119.7°	120.0°
C7	C8	H10	120.2°	120.0°
C9	C8	H10	120.2°	120.0°
C8	C9	C10	120.0°	120.0°
C8	C9	H11	120.0°	120.0°
C10	C9	H11	120.0°	120.0°
C9	C10	H12	119.5°	120.0°
C11	N2	C15	110.4°	108.7°
N2	C11	C12	115.0°	109.9°
N2	C11	C13	102.6°	107.3°
N2	C11	H13	109.1°	109.9°
C11	N2	C3	123.9°	125.6°
N2	C15	C14	102.3°	104.8°
N2	C15	H18	111.2°	110.4°
N2	C15	H19	111.2°	110.4°
C15	N2	C3	125.6°	125.7°
C12	C11	C13	113.2°	109.9°
C12	C11	H13	108.3°	109.9°
C11	C12	O3	121.3°	120.0°
C11	C12	N3	116.4°	120.0°
C13	C11	H13	108.3°	110.0°
C11	C13	C14	101.4°	103.0°
C11	C13	H14	111.4°	110.8°
C11	C13	H15	111.4°	110.7°
O3	C12	N3	122.3°	120.0°
C14	C13	H14	111.4°	110.7°
C14	C13	H15	111.5°	110.7°
C13	C14	C15	102.1°	101.4°
C13	C14	H16	111.3°	111.0°
C13	C14	H17	111.3°	111.1°
H14	C13	H15	109.5°	110.7°
C15	C14	H16	111.3°	111.2°
C15	C14	H17	111.3°	110.9°
C14	C15	H18	111.2°	110.5°
C14	C15	H19	111.2°	110.3°
H16	C14	H17	109.5°	111.0°
H18	C15	H19	109.5°	110.4°
C16	N3	C20	110.0°	108.7°
N3	C16	C17	113.9°	109.9°
N3	C16	C18	102.4°	107.3°
N3	C16	H20	109.9°	109.9°
C16	N3	C12	125.9°	125.7°
N3	C20	C19	102.9°	104.7°
N3	C20	H25	111.1°	110.3°
N3	C20	H26	111.1°	110.4°
C20	N3	C12	123.1°	125.6°
C17	C16	C18	112.4°	109.8°
C17	C16	H20	109.0°	109.8°
C16	C17	O4	120.9°	120.0°
C16	C17	N4	116.2°	120.1°
C18	C16	H20	109.1°	110.0°
C16	C18	C19	102.3°	102.9°
C16	C18	H21	111.3°	110.8°
C16	C18	H22	111.3°	110.7°
O4	C17	N4	122.9°	119.9°
C19	C18	H21	111.3°	110.7°
C19	C18	H22	111.3°	110.7°
C18	C19	C20	101.9°	101.5°
C18	C19	H23	111.4°	111.0°
C18	C19	H24	111.3°	111.0°
H21	C18	H22	109.4°	110.8°
C20	C19	H23	111.3°	111.2°
C20	C19	H24	111.3°	110.9°
C19	C20	H25	111.1°	110.5°
C19	C20	H26	111.1°	110.4°
H23	C19	H24	109.5°	110.9°
H25	C20	H26	109.5°	110.4°
C21	N4	H27	119.0°	120.0°
N4	C21	C22	109.6°	109.5°
N4	C21	C23	110.2°	109.4°
N4	C21	H28	109.5°	109.5°
C21	N4	C17	122.1°	120.1°
H27	N4	C17	119.0°	120.0°
C22	C21	C23	110.3°	109.4°
C22	C21	H28	108.5°	109.5°
C21	C22	O5	121.0°	120.0°
C21	C22	N5	117.1°	120.0°
C23	C21	H28	108.7°	109.5°
C21	C23	H29	109.5°	109.5°
C21	C23	H30	109.5°	109.4°
C21	C23	H31	109.5°	109.4°
O5	C22	N5	121.9°	120.0°
H29	C23	H30	109.4°	109.5°
H29	C23	H31	109.5°	109.5°
H30	C23	H31	109.5°	109.5°
H32	N5	H33	120.0°	119.9°
H32	N5	C22	120.0°	120.0°
H33	N5	C22	120.0°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C1	C2	C4	121.6°	119.9°
N1	C1	C2	H1	119.6°	120.0°
N1	C1	C4	H1	119.5°	120.1°
N1	C1	C2	O1	49.4°	60.8°
N1	C1	C2	C3	171.2°	59.3°
N1	C1	C2	H2	70.4°	179.2°
C1	N1	H3	H4	120.0°	123.9°
N1	C1	C4	C5	80.8°	65.0°
N1	C1	C4	H6	158.5°	175.0°
N1	C1	C4	H7	39.9°	55.0°
C2	C1	C4	H1	118.8°	120.0°
C1	C2	O1	C3	122.2°	120.0°
C1	C2	O1	H2	119.0°	120.0°
C1	C2	C3	H2	118.3°	120.0°
C2	C1	N1	H3	180.0°	60.0°
C2	C1	N1	H4	60.0°	63.9°
C1	C2	O1	H5	180.0°	60.0°
C1	C2	C3	O2	50.2°	103.8°
C2	C1	C4	C5	157.5°	175.0°
C2	C1	C4	H6	36.8°	55.1°
C2	C1	C4	H7	81.7°	65.0°
C1	C2	C3	N2	129.9°	76.2°
C4	C1	C2	O1	171.0°	59.2°
C4	C1	C2	C3	67.2°	179.2°
C4	C1	C2	H2	51.2°	60.8°
C4	C1	N1	H3	58.5°	60.0°
C4	C1	N1	H4	61.5°	176.1°
C1	C4	C5	H6	120.7°	120.0°
C1	C4	C5	H7	120.7°	120.1°
C1	C4	H6	H7	117.7°	120.1°
C1	C4	C5	C6	140.2°	89.8°
C1	C4	C5	C10	43.5°	90.0°
H1	C1	C2	O1	70.1°	179.2°
H1	C1	C2	C3	51.6°	60.7°
H1	C1	C2	H2	170.0°	59.2°
H1	C1	N1	H3	60.7°	179.9°
H1	C1	N1	H4	179.3°	56.0°
H1	C1	C4	C5	38.7°	55.0°
H1	C1	C4	H6	82.0°	64.9°
H1	C1	C4	H7	159.4°	175.0°
O1	C2	C3	H2	119.5°	120.0°
O1	C2	C3	O2	72.1°	16.3°
O1	C2	C3	N2	107.8°	163.7°
C3	C2	O1	H5	57.8°	60.0°
C2	C3	O2	N2	179.9°	180.0°
C2	C3	N2	C11	179.6°	175.6°
C2	C3	N2	C15	5.1°	4.1°
H2	C2	O1	H5	60.9°	180.0°
H2	C2	C3	O2	168.5°	136.3°
H2	C2	C3	N2	11.6°	43.7°
O2	C3	N2	C11	0.3°	4.4°
O2	C3	N2	C15	175.0°	175.9°
C5	C4	H6	H7	117.8°	120.0°
C4	C5	C6	C10	176.4°	179.8°
C4	C5	C6	C7	176.0°	180.0°
C4	C5	C6	H8	4.0°	0.0°
C4	C5	C10	C9	176.0°	179.8°
C4	C5	C10	H12	4.0°	0.1°
H6	C4	C5	C6	99.1°	150.3°
H6	C4	C5	C10	77.2°	29.9°
H7	C4	C5	C6	19.4°	30.3°
H7	C4	C5	C10	164.3°	149.9°
C5	C6	C7	H8	180.0°	179.9°
C5	C6	C7	C8	0.2°	0.1°
C5	C6	C7	H9	179.9°	180.0°
C6	C5	C10	C9	0.4°	0.4°
C6	C5	C10	H12	179.7°	179.7°
C10	C5	C6	C7	0.4°	0.2°
C10	C5	C6	H8	179.6°	179.8°
C5	C10	C9	C8	0.1°	0.4°
C5	C10	C9	H12	180.0°	179.8°
C5	C10	C9	H11	179.9°	179.7°
C6	C7	C8	H9	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.1°
C6	C7	C8	H10	179.9°	180.0°
H8	C6	C7	C8	179.8°	180.0°
H8	C6	C7	H9	0.1°	0.0°
C7	C8	C9	H10	180.0°	179.9°
C7	C8	C9	C10	0.1°	0.2°
C7	C8	C9	H11	179.9°	179.9°
H9	C7	C8	C9	179.9°	180.0°
H9	C7	C8	H10	0.2°	0.1°
C8	C9	C10	H11	180.0°	179.8°
C8	C9	C10	H12	179.9°	179.7°
H10	C8	C9	C10	179.8°	179.9°
H10	C8	C9	H11	0.2°	0.0°
H11	C9	C10	H12	0.1°	0.1°
C11	N2	C15	C3	175.8°	179.7°
N2	C11	C12	C13	117.5°	117.8°
N2	C11	C12	H13	122.4°	121.1°
N2	C11	C13	H13	115.3°	119.5°
N2	C11	C12	O3	68.6°	0.0°
N2	C11	C13	C14	38.2°	22.2°
N2	C11	C13	H14	80.5°	140.6°
N2	C11	C13	H15	156.9°	96.2°
C11	N2	C15	C14	12.0°	24.5°
C11	N2	C15	H18	130.9°	94.5°
C11	N2	C15	H19	106.8°	143.2°
N2	C11	C12	N3	112.5°	180.0°
C15	N2	C11	C12	139.5°	120.7°
C15	N2	C11	C13	16.1°	1.3°
C15	N2	C11	H13	98.6°	118.3°
N2	C15	C14	C13	35.8°	37.3°
N2	C15	C14	H18	118.8°	118.9°
N2	C15	C14	H19	118.8°	118.8°
N2	C15	C14	H16	154.6°	80.8°
N2	C15	C14	H17	83.0°	155.3°
N2	C15	H18	H19	123.3°	122.3°
C12	C11	C13	H13	120.2°	121.1°
C11	C12	O3	N3	178.9°	179.9°
C12	C11	C13	C14	162.7°	97.2°
C12	C11	C13	H14	44.1°	21.2°
C12	C11	C13	H15	78.6°	144.4°
C11	C12	N3	C16	179.9°	180.0°
C11	C12	N3	C20	12.6°	0.2°
C12	C11	N2	C3	36.4°	59.6°
C13	C11	C12	O3	48.9°	117.8°
C11	C13	C14	H14	118.7°	118.4°
C11	C13	C14	H15	118.7°	118.4°
C11	C13	H14	H15	123.7°	123.3°
C11	C13	C14	C15	46.1°	35.6°
C11	C13	C14	H16	164.9°	82.5°
C11	C13	C14	H17	72.7°	153.5°
C13	C11	N2	C3	159.8°	179.0°
C13	C11	C12	N3	130.1°	62.2°
H13	C11	C12	O3	169.1°	121.0°
H13	C11	C13	C14	77.1°	141.7°
H13	C11	C13	H14	164.2°	99.9°
H13	C11	C13	H15	41.6°	23.4°
H13	C11	N2	C3	85.5°	61.4°
H13	C11	C12	N3	9.9°	58.9°
O3	C12	N3	C16	1.2°	0.0°
O3	C12	N3	C20	166.4°	179.7°
C14	C13	H14	H15	123.8°	123.2°
C13	C14	C15	H16	118.8°	118.1°
C13	C14	C15	H17	118.8°	118.0°
C13	C14	H16	H17	123.4°	124.0°
C13	C14	C15	H18	154.7°	81.6°
C13	C14	C15	H19	83.0°	156.1°
H14	C13	C14	C15	72.6°	154.1°
H14	C13	C14	H16	46.2°	35.9°
H14	C13	C14	H17	168.6°	88.0°
H15	C13	C14	C15	164.8°	82.7°
H15	C13	C14	H16	76.4°	159.1°
H15	C13	C14	H17	46.0°	35.2°
C15	C14	H16	H17	123.5°	123.9°
C14	C15	H18	H19	123.3°	122.3°
C14	C15	N2	C3	172.1°	155.8°
H16	C14	C15	H18	86.6°	160.3°
H16	C14	C15	H19	35.8°	38.0°
H17	C14	C15	H18	35.8°	36.4°
H17	C14	C15	H19	158.2°	85.9°
H18	C15	N2	C3	53.3°	85.3°
H19	C15	N2	C3	69.0°	37.1°
C16	N3	C20	C12	169.3°	179.8°
N3	C16	C17	C18	115.9°	117.8°
N3	C16	C17	H20	123.1°	121.0°
N3	C16	C18	H20	116.5°	119.6°
N3	C16	C17	O4	65.7°	0.0°
N3	C16	C18	C19	36.4°	22.2°
N3	C16	C18	H21	82.5°	140.5°
N3	C16	C18	H22	155.2°	96.1°
C16	N3	C20	C19	14.2°	24.4°
C16	N3	C20	H25	133.2°	94.5°
C16	N3	C20	H26	104.7°	143.2°
N3	C16	C17	N4	114.2°	180.0°
C20	N3	C16	C17	135.0°	120.7°
C20	N3	C16	C18	13.4°	1.3°
C20	N3	C16	H20	102.4°	118.3°
N3	C20	C19	C18	36.8°	37.3°
N3	C20	C19	H25	118.9°	118.8°
N3	C20	C19	H26	118.9°	118.8°
N3	C20	C19	H23	155.6°	80.9°
N3	C20	C19	H24	82.0°	155.3°
N3	C20	H25	H26	123.1°	122.2°
C17	C16	C18	H20	120.9°	121.0°
C16	C17	O4	N4	180.0°	180.0°
C17	C16	C18	C19	159.0°	97.3°
C17	C16	C18	H21	40.1°	21.1°
C17	C16	C18	H22	82.2°	144.4°
C16	C17	N4	C21	179.5°	180.0°
C16	C17	N4	H27	0.5°	0.0°
C17	C16	N3	C12	34.0°	59.5°
C18	C16	C17	O4	50.1°	117.8°
C16	C18	C19	H21	118.9°	118.4°
C16	C18	C19	H22	118.9°	118.3°
C16	C18	H21	H22	123.3°	123.3°
C16	C18	C19	C20	45.5°	35.7°
C16	C18	C19	H23	164.3°	82.7°
C16	C18	C19	H24	73.2°	153.6°
C18	C16	N3	C12	155.5°	178.9°
C18	C16	C17	N4	129.9°	62.2°
H20	C16	C17	O4	171.1°	121.0°
H20	C16	C18	C19	80.1°	141.7°
H20	C16	C18	H21	161.0°	99.9°
H20	C16	C18	H22	38.8°	23.4°
H20	C16	N3	C12	88.6°	61.5°
H20	C16	C17	N4	8.9°	58.9°
O4	C17	N4	C21	0.5°	0.0°
O4	C17	N4	H27	179.5°	180.0°
C19	C18	H21	H22	123.3°	123.2°
C18	C19	C20	H23	118.8°	118.2°
C18	C19	C20	H24	118.8°	118.0°
C18	C19	H23	H24	123.5°	123.8°
C18	C19	C20	H25	155.7°	81.5°
C18	C19	C20	H26	82.1°	156.1°
H21	C18	C19	C20	73.3°	154.0°
H21	C18	C19	H23	45.4°	35.7°
H21	C18	C19	H24	167.9°	88.0°
H22	C18	C19	C20	164.4°	82.7°
H22	C18	C19	H23	76.8°	159.0°
H22	C18	C19	H24	45.6°	35.2°
C20	C19	H23	H24	123.5°	123.9°
C19	C20	H25	H26	123.1°	122.4°
C19	C20	N3	C12	176.5°	155.8°
H23	C19	C20	H25	85.5°	160.3°
H23	C19	C20	H26	36.7°	37.9°
H24	C19	C20	H25	37.0°	36.5°
H24	C19	C20	H26	159.1°	86.0°
H25	C20	N3	C12	57.6°	85.3°
H26	C20	N3	C12	64.6°	37.0°
C21	N4	H27	C17	180.0°	180.0°
N4	C21	C22	C23	121.5°	119.9°
N4	C21	C22	H28	119.5°	120.1°
N4	C21	C23	H28	120.0°	120.0°
N4	C21	C22	O5	91.9°	0.1°
N4	C21	C23	H29	180.0°	60.0°
N4	C21	C23	H30	60.0°	180.0°
N4	C21	C23	H31	60.0°	60.0°
N4	C21	C22	N5	87.2°	180.0°
H27	N4	C21	C22	75.9°	24.9°
H27	N4	C21	C23	45.7°	95.0°
H27	N4	C21	H28	165.3°	145.0°
C22	C21	C23	H28	118.8°	120.0°
C21	C22	O5	N5	179.1°	179.9°
C22	C21	C23	H29	58.9°	60.0°
C22	C21	C23	H30	178.8°	60.0°
C22	C21	C23	H31	61.2°	180.0°
C21	C22	N5	H32	179.1°	0.1°
C21	C22	N5	H33	0.9°	180.0°
C22	C21	N4	C17	104.1°	155.0°
C23	C21	C22	O5	146.5°	120.0°
C21	C23	H29	H30	120.0°	120.0°
C21	C23	H29	H31	120.0°	120.0°
C21	C23	H30	H31	120.0°	119.9°
C23	C21	C22	N5	34.3°	60.1°
C23	C21	N4	C17	134.3°	85.0°
H28	C21	C22	O5	27.5°	120.0°
H28	C21	C23	H29	59.9°	180.0°
H28	C21	C23	H30	60.0°	60.0°
H28	C21	C23	H31	180.0°	60.0°
H28	C21	C22	N5	153.3°	59.9°
H28	C21	N4	C17	14.7°	34.9°
O5	C22	N5	H32	0.0°	180.0°
O5	C22	N5	H33	180.0°	0.1°
H29	C23	H30	H31	120.0°	120.0°
H32	N5	H33	C22	179.9°	179.9°

Release date:	2012-12-12
Last modified:	2023-11-03
Processing site:	PDBE