PRD_000694

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	doub	1.21Å	1.23Å
C1	O2	sing	1.35Å	1.43Å
O2	C2	sing	1.45Å	1.44Å
C2	C3	sing	1.51Å	1.51Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	C4	doub	1.38Å	1.40Å	Aromatic
C3	C8	sing	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C4	H3	sing	1.08Å	1.08Å
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	H4	sing	1.08Å	1.08Å
C6	C7	sing	1.38Å	1.39Å	Aromatic
C6	H5	sing	1.08Å	1.08Å
C7	C8	doub	1.38Å	1.40Å	Aromatic
C7	H6	sing	1.08Å	1.08Å
C8	H7	sing	1.08Å	1.08Å
N1	C9	sing	1.47Å	1.44Å
N1	C13	sing	1.47Å	1.47Å
C9	C10	sing	1.51Å	1.51Å
C9	C11	sing	1.54Å	1.53Å
C9	H8	sing	1.09Å	1.10Å
C10	O3	doub	1.21Å	1.26Å
C11	C12	sing	1.55Å	1.52Å
C11	H9	sing	1.09Å	1.10Å
C11	H10	sing	1.09Å	1.10Å
C12	C13	sing	1.55Å	1.52Å
C12	H11	sing	1.09Å	1.10Å
C12	H12	sing	1.09Å	1.10Å
C13	H13	sing	1.09Å	1.10Å
C13	H14	sing	1.09Å	1.10Å
C14	O4	doub	1.21Å	1.43Å
C14	C15	sing	1.51Å	1.55Å
C14	O5	sing	1.34Å	97.71Å
N2	C15	sing	1.47Å	1.50Å
N2	C18	sing	1.47Å	1.50Å
C15	C16	sing	1.53Å	1.56Å
C16	C19	sing	1.53Å	1.53Å
C17	C18	sing	1.53Å	1.53Å
C17	C19	sing	1.54Å	1.53Å
C15	H15	sing	1.09Å	1.10Å
C16	H16	sing	1.09Å	1.10Å
C16	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å
C17	H19	sing	1.09Å	1.10Å
C18	H20	sing	1.09Å	1.10Å
C18	H21	sing	1.09Å	1.10Å
C19	H22	sing	1.09Å	1.10Å
C19	H23	sing	1.09Å	1.10Å
O5	H24	sing	0.97Å	0.00Å
C1	N1	sing	1.35Å	1.34Å
C10	N2	sing	1.35Å	1.34Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	C1	O2	119.9°	120.0°
O1	C1	N1	125.7°	120.0°
C1	O2	C2	119.2°	117.0°
O2	C1	N1	114.4°	120.0°
O2	C2	C3	106.2°	109.5°
O2	C2	H1	110.3°	109.5°
O2	C2	H2	110.3°	109.5°
C3	C2	H1	110.3°	109.4°
C3	C2	H2	110.3°	109.5°
C2	C3	C4	119.0°	120.0°
C2	C3	C8	120.0°	120.0°
H1	C2	H2	109.5°	109.5°
C4	C3	C8	121.0°	120.0°
C3	C4	C5	118.9°	120.0°
C3	C4	H3	120.5°	120.0°
C3	C8	C7	120.1°	120.0°
C3	C8	H7	120.0°	120.0°
C5	C4	H3	120.5°	120.0°
C4	C5	C6	119.7°	120.0°
C4	C5	H4	120.2°	120.1°
C6	C5	H4	120.2°	119.9°
C5	C6	C7	121.5°	120.0°
C5	C6	H5	119.2°	120.0°
C7	C6	H5	119.3°	120.0°
C6	C7	C8	118.8°	120.0°
C6	C7	H6	120.6°	120.0°
C8	C7	H6	120.6°	120.0°
C7	C8	H7	119.9°	120.0°
C9	N1	C13	115.5°	108.7°
N1	C9	C10	109.2°	109.9°
N1	C9	C11	101.8°	107.3°
N1	C9	H8	112.7°	109.9°
C9	N1	C1	121.5°	125.6°
N1	C13	C12	101.9°	104.9°
N1	C13	H13	111.3°	110.4°
N1	C13	H14	111.4°	110.3°
C13	N1	C1	123.0°	125.7°
C10	C9	C11	109.5°	109.9°
C10	C9	H8	111.8°	109.8°
C9	C10	O3	120.0°	120.0°
C9	C10	N2	118.2°	120.0°
C11	C9	H8	111.4°	110.0°
C9	C11	C12	105.0°	103.0°
C9	C11	H9	110.6°	110.7°
C9	C11	H10	110.6°	110.8°
O3	C10	N2	121.8°	120.0°
C12	C11	H9	110.5°	110.7°
C12	C11	H10	110.6°	110.7°
C11	C12	C13	105.1°	101.7°
C11	C12	H11	110.6°	111.0°
C11	C12	H12	110.5°	111.0°
H9	C11	H10	109.5°	110.7°
C13	C12	H11	110.5°	111.1°
C13	C12	H12	110.6°	110.8°
C12	C13	H13	111.3°	110.4°
C12	C13	H14	111.3°	110.2°
H11	C12	H12	109.5°	110.9°
H13	C13	H14	109.5°	110.4°
O4	C14	C15	112.2°	120.0°
O4	C14	O5	64.9°	119.9°
C15	C14	O5	95.0°	120.0°
C14	C15	N2	108.2°	109.6°
C14	C15	C16	110.1°	109.6°
C14	C15	H15	109.0°	109.6°
C14	O5	H24	90.0°	117.0°
C15	N2	C18	117.5°	118.7°
N2	C15	C16	110.8°	108.8°
N2	C15	H15	109.7°	109.6°
C15	N2	C10	118.0°	120.6°
N2	C18	C17	111.7°	108.8°
N2	C18	H20	108.9°	109.6°
N2	C18	H21	108.9°	109.6°
C18	N2	C10	124.3°	120.6°
C15	C16	C19	114.4°	109.3°
C16	C15	H15	108.9°	109.6°
C15	C16	H16	108.2°	109.5°
C15	C16	H17	108.3°	109.6°
C16	C19	C17	108.3°	109.7°
C19	C16	H16	108.2°	109.5°
C19	C16	H17	108.2°	109.5°
C16	C19	H22	109.8°	109.5°
C16	C19	H23	109.8°	109.5°
C18	C17	C19	112.5°	109.2°
C18	C17	H18	108.7°	109.5°
C18	C17	H19	108.7°	109.5°
C17	C18	H20	108.9°	109.6°
C17	C18	H21	108.9°	109.6°
C19	C17	H18	108.7°	109.6°
C19	C17	H19	108.7°	109.4°
C17	C19	H22	109.8°	109.6°
C17	C19	H23	109.8°	109.2°
H16	C16	H17	109.5°	109.5°
H18	C17	H19	109.5°	109.5°
H20	C18	H21	109.5°	109.6°
H22	C19	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	C1	O2	N1	178.9°	179.7°
O1	C1	O2	C2	3.1°	0.0°
O1	C1	N1	C9	0.4°	0.1°
O1	C1	N1	C13	179.9°	179.6°
C1	O2	C2	C3	103.2°	180.0°
C1	O2	C2	H1	16.3°	60.1°
C1	O2	C2	H2	137.3°	60.0°
O2	C1	N1	C9	179.2°	179.8°
O2	C1	N1	C13	1.1°	0.7°
O2	C2	C3	H1	119.5°	120.0°
O2	C2	C3	H2	119.5°	120.1°
O2	C2	H1	H2	121.5°	120.1°
O2	C2	C3	C4	98.5°	90.0°
O2	C2	C3	C8	82.0°	90.3°
C2	O2	C1	N1	178.1°	179.7°
C3	C2	H1	H2	121.5°	119.9°
C2	C3	C4	C8	179.5°	179.7°
C2	C3	C4	C5	179.8°	180.0°
C2	C3	C4	H3	0.3°	0.0°
C2	C3	C8	C7	179.7°	179.7°
C2	C3	C8	H7	0.3°	0.0°
H1	C2	C3	C4	142.0°	30.0°
H1	C2	C3	C8	37.5°	149.7°
H2	C2	C3	C4	21.0°	150.0°
H2	C2	C3	C8	158.5°	29.7°
C3	C4	C5	H3	180.0°	179.9°
C3	C4	C5	C6	0.0°	0.0°
C3	C4	C5	H4	180.0°	179.9°
C4	C3	C8	C7	0.3°	0.5°
C4	C3	C8	H7	179.7°	179.7°
C8	C3	C4	C5	0.8°	0.3°
C8	C3	C4	H3	179.2°	179.8°
C3	C8	C7	C6	1.0°	0.5°
C3	C8	C7	H7	180.0°	179.7°
C3	C8	C7	H6	179.0°	179.7°
C4	C5	C6	H4	180.0°	180.0°
C4	C5	C6	C7	1.3°	0.0°
C4	C5	C6	H5	178.7°	180.0°
H3	C4	C5	C6	180.0°	180.0°
H3	C4	C5	H4	0.0°	0.0°
C5	C6	C7	H5	180.0°	180.0°
C5	C6	C7	C8	1.8°	0.2°
C5	C6	C7	H6	178.2°	180.0°
H4	C5	C6	C7	178.7°	180.0°
H4	C5	C6	H5	1.3°	0.0°
C6	C7	C8	H6	180.0°	179.9°
C6	C7	C8	H7	179.0°	179.8°
H5	C6	C7	C8	178.2°	179.8°
H5	C6	C7	H6	1.8°	0.1°
H6	C7	C8	H7	1.0°	0.1°
C9	N1	C13	C1	179.7°	179.6°
N1	C9	C10	C11	110.7°	117.8°
N1	C9	C10	H8	125.4°	121.0°
N1	C9	C11	H8	120.4°	119.5°
N1	C9	C10	O3	6.8°	18.6°
N1	C9	C11	C12	27.0°	22.2°
N1	C9	C11	H9	146.3°	96.2°
N1	C9	C11	H10	92.3°	140.6°
C9	N1	C13	C12	8.9°	23.7°
C9	N1	C13	H13	109.8°	142.8°
C9	N1	C13	H14	127.7°	95.0°
N1	C9	C10	N2	173.7°	161.5°
C13	N1	C9	C10	104.4°	118.7°
C13	N1	C9	C11	11.3°	0.8°
C13	N1	C9	H8	130.8°	120.4°
N1	C13	C12	C11	25.7°	36.7°
N1	C13	C12	H13	118.8°	119.0°
N1	C13	C12	H14	118.8°	118.8°
N1	C13	C12	H11	93.6°	154.9°
N1	C13	C12	H12	145.0°	81.4°
N1	C13	H13	H14	123.6°	122.2°
C10	C9	C11	H8	124.1°	121.1°
C9	C10	O3	N2	179.5°	180.0°
C10	C9	C11	C12	88.5°	141.6°
C10	C9	C11	H9	30.8°	23.2°
C10	C9	C11	H10	152.3°	100.0°
C9	C10	N2	C15	177.2°	173.9°
C9	C10	N2	C18	1.0°	6.3°
C10	C9	N1	C1	75.9°	61.7°
C11	C9	C10	O3	103.9°	99.3°
C9	C11	C12	H9	119.3°	118.4°
C9	C11	C12	H10	119.3°	118.4°
C9	C11	H9	H10	122.1°	123.3°
C9	C11	C12	C13	33.6°	35.3°
C9	C11	C12	H11	85.7°	153.5°
C9	C11	C12	H12	152.9°	82.6°
C11	C9	N1	C1	168.4°	178.9°
C11	C9	C10	N2	75.6°	80.7°
H8	C9	C10	O3	132.2°	139.6°
H8	C9	C11	C12	147.4°	97.3°
H8	C9	C11	H9	93.3°	144.3°
H8	C9	C11	H10	28.1°	21.0°
H8	C9	N1	C1	49.0°	59.3°
H8	C9	C10	N2	48.3°	40.4°
O3	C10	N2	C15	2.3°	6.0°
O3	C10	N2	C18	178.5°	173.7°
C12	C11	H9	H10	122.1°	123.2°
C11	C12	C13	H11	119.3°	118.2°
C11	C12	C13	H12	119.3°	118.1°
C11	C12	H11	H12	122.0°	124.0°
C11	C12	C13	H13	93.1°	155.7°
C11	C12	C13	H14	144.5°	82.1°
H9	C11	C12	C13	152.9°	83.1°
H9	C11	C12	H11	33.6°	35.1°
H9	C11	C12	H12	87.8°	159.0°
H10	C11	C12	C13	85.7°	153.7°
H10	C11	C12	H11	155.0°	88.1°
H10	C11	C12	H12	33.6°	35.8°
C13	C12	H11	H12	122.0°	123.7°
C12	C13	H13	H14	123.5°	122.1°
C12	C13	N1	C1	171.4°	155.9°
H11	C12	C13	H13	147.6°	86.2°
H11	C12	C13	H14	25.2°	36.1°
H12	C12	C13	H13	26.2°	37.6°
H12	C12	C13	H14	96.2°	159.8°
H13	C13	N1	C1	69.9°	36.9°
H14	C13	N1	C1	52.6°	85.4°
O4	C14	C15	O5	64.9°	179.9°
O4	C14	C15	N2	45.6°	61.5°
O4	C14	C15	C16	75.7°	57.8°
O4	C14	C15	H15	164.9°	178.1°
O4	C14	O5	H24	90.0°	0.1°
C14	C15	N2	C16	120.9°	119.8°
C14	C15	N2	H15	118.9°	120.3°
C14	C15	N2	C18	77.0°	173.6°
C14	C15	C16	H15	119.5°	120.3°
C14	C15	C16	C19	71.3°	174.5°
C14	C15	C16	H16	49.4°	54.5°
C14	C15	C16	H17	168.0°	65.6°
C15	C14	O5	H24	90.0°	180.0°
C14	C15	N2	C10	99.5°	6.6°
O5	C14	C15	N2	110.5°	118.4°
O5	C14	C15	C16	10.8°	122.3°
O5	C14	C15	H15	130.2°	1.9°
C15	N2	C18	C10	176.2°	179.7°
N2	C15	C16	H15	120.7°	119.9°
N2	C15	C16	C19	48.4°	54.6°
C15	N2	C18	C17	47.3°	53.9°
N2	C15	C16	H16	169.1°	65.3°
N2	C15	C16	H17	72.3°	174.6°
C15	N2	C18	H20	167.6°	66.0°
C15	N2	C18	H21	73.0°	173.7°
C18	N2	C15	C16	43.9°	53.9°
N2	C18	C17	H20	120.3°	119.9°
N2	C18	C17	H21	120.3°	119.8°
N2	C18	C17	C19	53.8°	54.5°
C18	N2	C15	H15	164.2°	66.0°
N2	C18	C17	H18	66.7°	174.6°
N2	C18	C17	H19	174.2°	65.3°
N2	C18	H20	H21	119.0°	120.3°
C15	C16	C19	H16	120.7°	119.9°
C15	C16	C19	H17	120.7°	120.0°
C15	C16	C19	C17	55.6°	61.1°
C15	C16	H16	H17	117.8°	120.1°
C15	C16	C19	H22	64.2°	178.7°
C15	C16	C19	H23	175.4°	58.7°
C16	C15	N2	C10	139.6°	126.4°
C16	C19	C17	C18	57.8°	61.1°
C16	C19	C17	H22	119.8°	120.2°
C16	C19	C17	H23	119.8°	120.0°
C19	C16	C15	H15	169.1°	65.2°
C19	C16	H16	H17	117.7°	120.0°
C16	C19	C17	H18	62.6°	178.9°
C16	C19	C17	H19	178.3°	58.8°
C16	C19	H22	H23	120.6°	120.0°
C18	C17	C19	H18	120.4°	120.0°
C18	C17	C19	H19	120.5°	119.9°
C18	C17	H18	H19	118.6°	120.1°
C17	C18	H20	H21	119.0°	120.3°
C18	C17	C19	H22	62.0°	178.7°
C18	C17	C19	H23	177.6°	58.9°
C17	C18	N2	C10	136.5°	126.4°
C17	C19	C16	H16	176.3°	58.8°
C17	C19	C16	H17	65.1°	178.9°
C19	C17	H18	H19	118.6°	120.1°
C19	C17	C18	H20	174.1°	65.3°
C19	C17	C18	H21	66.5°	174.4°
C17	C19	H22	H23	120.5°	119.7°
H15	C15	C16	H16	70.1°	174.8°
H15	C15	C16	H17	48.4°	54.7°
H15	C15	N2	C10	19.3°	113.7°
H16	C16	C19	H22	56.5°	61.4°
H16	C16	C19	H23	63.9°	178.6°
H17	C16	C19	H22	175.0°	58.6°
H17	C16	C19	H23	54.7°	61.4°
H18	C17	C18	H20	53.7°	54.7°
H18	C17	C18	H21	173.0°	65.6°
H18	C17	C19	H22	177.6°	58.7°
H18	C17	C19	H23	57.2°	61.1°
H19	C17	C18	H20	65.5°	174.8°
H19	C17	C18	H21	53.9°	54.5°
H19	C17	C19	H22	58.5°	61.4°
H19	C17	C19	H23	61.9°	178.8°
H20	C18	N2	C10	16.2°	113.8°
H21	C18	N2	C10	103.2°	6.6°

Release date:	2024-08-07
Last modified:	2024-08-07
Processing site:	RCSB