O2X

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	sing	1.51Å	1.52Å
C7	N1	sing	1.47Å	1.47Å
C7	C6	sing	1.53Å	1.51Å
C8	C5	sing	1.53Å	1.55Å
C8	C9	sing	1.54Å	1.54Å
N1	C1	sing	1.35Å	1.35Å
N1	C3	sing	1.47Å	1.47Å
C1	O1	doub	1.21Å	1.23Å
C6	C5	sing	1.53Å	1.52Å
C10	C9	sing	1.53Å	1.51Å
C10	N2	sing	1.46Å	1.46Å
C3	C4	sing	1.53Å	1.52Å
C5	C23	sing	1.53Å	1.55Å
C5	C4	sing	1.53Å	1.52Å
C9	C23	sing	1.54Å	1.54Å
N2	C11	sing	1.35Å	1.34Å
O2	C11	doub	1.21Å	1.23Å
C11	C12	sing	1.51Å	1.53Å
C19	C12	sing	1.53Å	1.54Å
C19	C20	sing	1.53Å	1.51Å
C12	C22	sing	1.53Å	1.54Å
C12	N3	sing	1.47Å	1.48Å
C20	O3	sing	1.43Å	1.42Å
C22	C21	sing	1.53Å	1.51Å
O3	C21	sing	1.43Å	1.42Å
N3	C13	sing	1.40Å	1.42Å
C13	C14	doub	1.39Å	1.41Å	Aromatic
C13	C18	sing	1.39Å	1.40Å	Aromatic
C14	C15	sing	1.38Å	1.38Å	Aromatic
C18	C17	doub	1.38Å	1.38Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C17	C16	sing	1.38Å	1.38Å	Aromatic
C16	CL2	sing	1.74Å	1.74Å
C2	CL1	sing	1.80Å	1.85Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C6	H7	sing	1.09Å	1.10Å
C6	H8	sing	1.09Å	1.10Å
C7	H9	sing	1.09Å	1.10Å
C7	H10	sing	1.09Å	1.10Å
C8	H11	sing	1.09Å	1.10Å
C8	H12	sing	1.09Å	1.10Å
C9	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.08Å	1.08Å
C10	H15	sing	1.09Å	1.10Å
C10	H16	sing	1.09Å	1.10Å
N2	H17	sing	0.97Å	1.00Å
N3	H18	sing	0.97Å	1.00Å
C15	H19	sing	1.08Å	1.08Å
C17	H20	sing	1.08Å	1.08Å
C18	H21	sing	1.08Å	1.08Å
C19	H22	sing	1.09Å	1.10Å
C19	H23	sing	1.09Å	1.10Å
C20	H24	sing	1.09Å	1.10Å
C20	H25	sing	1.09Å	1.10Å
C21	H26	sing	1.09Å	1.10Å
C21	H27	sing	1.09Å	1.10Å
C22	H28	sing	1.09Å	1.10Å
C22	H29	sing	1.09Å	1.10Å
C23	H30	sing	1.09Å	1.10Å
C23	H31	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	N1	118.0°	120.0°
C2	C1	O1	119.5°	120.0°
C1	C2	CL1	116.4°	109.5°
C1	C2	H1	107.7°	109.4°
C1	C2	H2	107.7°	109.4°
N1	C7	C6	111.0°	108.8°
C7	N1	C1	123.9°	120.5°
C7	N1	C3	113.4°	119.0°
N1	C7	H9	109.1°	109.6°
N1	C7	H10	109.1°	109.6°
C7	C6	C5	110.1°	109.1°
C7	C6	H7	109.3°	109.5°
C7	C6	H8	109.3°	109.6°
C6	C7	H9	109.1°	109.6°
C6	C7	H10	109.1°	109.6°
C5	C8	C9	89.4°	87.0°
C8	C5	C6	114.7°	113.5°
C8	C5	C23	88.3°	87.4°
C8	C5	C4	113.8°	113.5°
C5	C8	H11	114.2°	113.6°
C5	C8	H12	114.2°	113.6°
C8	C9	C10	117.2°	113.6°
C8	C9	C23	88.9°	87.2°
C9	C8	H11	114.2°	113.6°
C9	C8	H12	114.2°	113.6°
C8	C9	H13	110.4°	113.6°
C1	N1	C3	122.6°	120.5°
N1	C1	O1	122.5°	120.0°
N1	C3	C4	111.3°	108.7°
N1	C3	H3	109.0°	109.6°
N1	C3	H4	109.0°	109.7°
C6	C5	C23	114.3°	113.5°
C6	C5	C4	109.7°	113.0°
C5	C6	H7	109.3°	109.6°
C5	C6	H8	109.3°	109.5°
C9	C10	N2	110.8°	109.5°
C10	C9	C23	117.6°	113.6°
C10	C9	H13	110.7°	112.9°
C9	C10	H15	109.2°	109.5°
C9	C10	H16	109.1°	109.5°
C10	N2	C11	123.6°	120.0°
N2	C10	H15	109.1°	109.4°
N2	C10	H16	109.1°	109.4°
C10	N2	H17	118.2°	120.0°
C3	C4	C5	111.3°	109.1°
C4	C3	H3	109.0°	109.6°
C4	C3	H4	109.0°	109.6°
C3	C4	H5	109.0°	109.5°
C3	C4	H6	109.0°	109.5°
C23	C5	C4	114.7°	113.5°
C5	C23	C9	89.3°	87.0°
C5	C23	H30	114.2°	113.6°
C5	C23	H31	114.2°	113.6°
C5	C4	H5	109.0°	109.6°
C5	C4	H6	109.1°	109.6°
C23	C9	H13	110.4°	113.6°
C9	C23	H30	114.2°	113.6°
C9	C23	H31	114.3°	113.7°
N2	C11	O2	123.0°	120.0°
N2	C11	C12	116.4°	120.0°
C11	N2	H17	118.2°	120.0°
O2	C11	C12	120.6°	120.0°
C11	C12	C19	106.5°	109.5°
C11	C12	C22	110.9°	109.6°
C11	C12	N3	110.1°	109.6°
C12	C19	C20	112.4°	109.2°
C19	C12	C22	108.5°	109.0°
C19	C12	N3	110.0°	109.6°
C12	C19	H22	108.7°	109.5°
C12	C19	H23	108.7°	109.5°
C19	C20	O3	111.6°	109.4°
C20	C19	H22	108.8°	109.5°
C20	C19	H23	108.8°	109.5°
C19	C20	H24	108.9°	109.5°
C19	C20	H25	109.0°	109.5°
C22	C12	N3	110.7°	109.5°
C12	C22	C21	110.2°	109.2°
C12	C22	H28	109.3°	109.5°
C12	C22	H29	109.3°	109.5°
C12	N3	C13	126.8°	120.0°
C12	N3	H18	105.0°	120.0°
C20	O3	C21	112.0°	114.1°
O3	C20	H24	108.9°	109.5°
O3	C20	H25	108.9°	109.5°
C22	C21	O3	110.4°	109.5°
C22	C21	H26	109.3°	109.5°
C22	C21	H27	109.3°	109.5°
C21	C22	H28	109.3°	109.6°
C21	C22	H29	109.3°	109.5°
O3	C21	H26	109.2°	109.5°
O3	C21	H27	109.2°	109.5°
N3	C13	C14	124.7°	120.0°
N3	C13	C18	116.9°	120.0°
C13	N3	H18	105.0°	120.0°
C14	C13	C18	118.3°	119.9°
C13	C14	C15	120.6°	119.9°
C13	C14	H14	119.7°	120.0°
C13	C18	C17	120.6°	119.9°
C13	C18	H21	119.7°	120.0°
C14	C15	C16	119.3°	120.0°
C15	C14	H14	119.7°	120.0°
C14	C15	H19	120.3°	120.0°
C18	C17	C16	119.6°	120.0°
C18	C17	H20	120.2°	120.0°
C17	C18	H21	119.7°	120.0°
C15	C16	C17	121.6°	120.2°
C15	C16	CL2	119.6°	119.9°
C16	C15	H19	120.4°	120.0°
C17	C16	CL2	118.8°	119.9°
C16	C17	H20	120.2°	120.0°
CL1	C2	H1	107.7°	109.5°
CL1	C2	H2	107.7°	109.5°
H1	C2	H2	109.5°	109.4°
H3	C3	H4	109.5°	109.6°
H5	C4	H6	109.5°	109.5°
H7	C6	H8	109.4°	109.5°
H9	C7	H10	109.5°	109.7°
H11	C8	H12	109.5°	112.9°
H15	C10	H16	109.5°	109.5°
H22	C19	H23	109.4°	109.6°
H24	C20	H25	109.5°	109.5°
H26	C21	H27	109.4°	109.4°
H28	C22	H29	109.5°	109.6°
H30	C23	H31	109.5°	112.9°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	N1	C7	1.6°	179.7°
C2	C1	N1	O1	178.3°	179.7°
C2	C1	N1	C3	175.9°	0.3°
C1	C2	CL1	H1	121.0°	120.0°
C1	C2	CL1	H2	121.0°	120.0°
C1	C2	H1	H2	116.9°	119.9°
N1	C7	C6	H9	120.2°	119.8°
N1	C7	C6	H10	120.2°	119.8°
C7	N1	C1	C3	177.5°	180.0°
C7	N1	C1	O1	179.8°	0.0°
N1	C7	C6	C5	57.0°	52.5°
C7	N1	C3	C4	54.4°	55.5°
C7	N1	C3	H3	65.9°	64.3°
C7	N1	C3	H4	174.7°	175.4°
N1	C7	C6	H7	63.1°	172.4°
N1	C7	C6	H8	177.2°	67.4°
N1	C7	H9	H10	119.3°	120.3°
C7	C6	C5	C8	72.6°	171.1°
C6	C7	N1	C1	126.1°	124.5°
C6	C7	N1	C3	56.2°	55.5°
C7	C6	C5	H7	120.1°	119.9°
C7	C6	C5	H8	120.1°	120.0°
C7	C6	C5	C23	172.6°	73.3°
C7	C6	C5	C4	57.0°	57.8°
C7	C6	H7	H8	119.7°	120.2°
C6	C7	H9	H10	119.3°	120.4°
C5	C8	C9	H11	116.4°	114.5°
C5	C8	C9	H12	116.4°	114.5°
C8	C5	C6	C23	100.0°	97.8°
C8	C5	C6	C4	129.6°	131.1°
C5	C8	C9	C10	136.0°	139.8°
C8	C5	C4	C3	74.5°	171.1°
C8	C5	C23	C4	115.6°	114.6°
C5	C8	C9	C23	15.3°	25.2°
C8	C5	C4	H5	45.8°	68.9°
C8	C5	C4	H6	165.2°	51.2°
C8	C5	C6	H7	167.3°	51.3°
C8	C5	C6	H8	47.5°	68.9°
C5	C8	H11	H12	129.6°	131.3°
C5	C8	C9	H13	96.1°	89.4°
C8	C5	C23	H30	131.6°	89.3°
C8	C5	C23	H31	101.2°	139.8°
C9	C8	C5	C6	131.3°	139.8°
C8	C9	C10	C23	104.1°	97.6°
C8	C9	C10	H13	127.8°	131.2°
C8	C9	C10	N2	161.6°	175.0°
C9	C8	C5	C4	101.2°	89.3°
C8	C9	C23	H13	111.3°	114.6°
C9	C8	H11	H12	129.5°	131.3°
C8	C9	C10	H15	78.1°	65.0°
C8	C9	C10	H16	41.4°	55.0°
C8	C9	C23	H30	131.7°	89.3°
C8	C9	C23	H31	101.1°	139.7°
C1	N1	C3	C4	127.9°	124.5°
N1	C1	C2	CL1	111.2°	179.7°
N1	C1	C2	H1	9.8°	60.2°
N1	C1	C2	H2	127.8°	59.7°
C1	N1	C3	H3	111.8°	115.7°
C1	N1	C3	H4	7.6°	4.6°
C1	N1	C7	H9	5.9°	4.7°
C1	N1	C7	H10	113.7°	115.7°
C3	N1	C1	O1	2.4°	180.0°
N1	C3	C4	H3	120.3°	119.8°
N1	C3	C4	H4	120.3°	120.0°
N1	C3	C4	C5	53.8°	52.5°
N1	C3	H3	H4	119.2°	120.4°
N1	C3	C4	H5	174.1°	67.4°
N1	C3	C4	H6	66.5°	172.5°
C3	N1	C7	H9	176.5°	175.3°
C3	N1	C7	H10	64.0°	64.3°
O1	C1	C2	CL1	67.1°	0.0°
O1	C1	C2	H1	171.9°	120.1°
O1	C1	C2	H2	53.9°	120.0°
C6	C5	C4	C3	55.6°	57.8°
C6	C5	C23	C4	127.9°	130.8°
C6	C5	C23	C9	131.7°	139.8°
C6	C5	C4	H5	175.9°	62.2°
C6	C5	C4	H6	64.7°	177.6°
C5	C6	H7	H8	119.7°	120.2°
C5	C6	C7	H9	177.3°	172.3°
C5	C6	C7	H10	63.2°	67.2°
C6	C5	C8	H11	14.9°	105.7°
C6	C5	C8	H12	112.3°	25.3°
C6	C5	C23	H30	111.9°	25.3°
C6	C5	C23	H31	15.3°	105.7°
C9	C10	N2	H15	120.2°	120.0°
C9	C10	N2	H16	120.2°	120.1°
C10	C9	C23	C5	135.6°	139.8°
C10	C9	C23	H13	128.3°	130.8°
C9	C10	N2	C11	119.3°	180.0°
C10	C9	C8	H11	19.6°	105.8°
C10	C9	C8	H12	107.6°	25.2°
C9	C10	H15	H16	119.4°	120.0°
C9	C10	N2	H17	60.7°	0.0°
C10	C9	C23	H30	108.0°	25.3°
C10	C9	C23	H31	19.2°	105.7°
N2	C10	C9	C23	94.3°	87.4°
C10	N2	C11	H17	180.0°	179.9°
C10	N2	C11	O2	4.0°	4.8°
C10	N2	C11	C12	175.3°	175.1°
N2	C10	C9	H13	33.9°	43.8°
N2	C10	H15	H16	119.4°	119.9°
C3	C4	C5	C23	174.2°	73.3°
C3	C4	C5	H5	120.3°	119.9°
C3	C4	C5	H6	120.3°	119.9°
C4	C3	H3	H4	119.2°	120.3°
C3	C4	H5	H6	119.2°	120.1°
C5	C23	C9	H30	116.4°	114.5°
C5	C23	C9	H31	116.4°	114.5°
C23	C5	C4	H5	53.9°	166.7°
C23	C5	C4	H6	65.5°	46.6°
C23	C5	C6	H7	67.3°	46.6°
C23	C5	C6	H8	52.4°	166.7°
C23	C5	C8	H11	101.2°	139.7°
C23	C5	C8	H12	131.6°	89.3°
C5	C23	C9	H13	96.1°	89.4°
C5	C23	H30	H31	129.6°	131.3°
C4	C5	C23	C9	100.4°	89.4°
C5	C4	C3	H3	66.4°	67.2°
C5	C4	C3	H4	174.1°	172.5°
C5	C4	H5	H6	119.2°	120.2°
C4	C5	C6	H7	63.1°	177.6°
C4	C5	C6	H8	177.1°	62.2°
C4	C5	C8	H11	142.4°	25.2°
C4	C5	C8	H12	15.2°	156.1°
C4	C5	C23	H30	16.1°	156.1°
C4	C5	C23	H31	143.2°	25.2°
C23	C9	C8	H11	101.1°	139.7°
C23	C9	C8	H12	131.7°	89.4°
C23	C9	C10	H15	25.9°	32.6°
C23	C9	C10	H16	145.5°	152.6°
C9	C23	H30	H31	129.6°	131.4°
N2	C11	O2	C12	179.3°	180.0°
N2	C11	C12	C19	79.6°	85.2°
N2	C11	C12	C22	162.5°	155.2°
N2	C11	C12	N3	39.6°	35.0°
C11	N2	C10	H15	0.9°	60.0°
C11	N2	C10	H16	120.5°	59.9°
O2	C11	C12	C19	101.1°	94.8°
O2	C11	C12	C22	16.8°	24.7°
O2	C11	C12	N3	139.7°	144.9°
O2	C11	N2	H17	176.0°	175.1°
C11	C12	C19	C22	119.5°	119.9°
C11	C12	C19	N3	119.3°	120.2°
C11	C12	C19	C20	168.8°	176.9°
C11	C12	C22	N3	122.6°	120.2°
C11	C12	C22	C21	169.4°	176.8°
C11	C12	N3	C13	49.8°	59.9°
C12	C11	N2	H17	4.7°	4.9°
C11	C12	N3	H18	172.1°	120.1°
C11	C12	C19	H22	48.3°	57.0°
C11	C12	C19	H23	70.8°	63.2°
C11	C12	C22	H28	70.5°	63.2°
C11	C12	C22	H29	49.3°	56.9°
C12	C19	C20	H22	120.4°	119.9°
C12	C19	C20	H23	120.4°	119.9°
C19	C12	C22	N3	120.8°	119.9°
C12	C19	C20	O3	52.6°	57.6°
C19	C12	C22	C21	52.7°	56.9°
C19	C12	N3	C13	166.9°	179.9°
C19	C12	N3	H18	70.8°	0.1°
C12	C19	H22	H23	118.6°	120.2°
C12	C19	C20	H24	172.9°	177.6°
C12	C19	C20	H25	67.7°	62.3°
C19	C12	C22	H28	172.8°	176.9°
C19	C12	C22	H29	67.4°	63.0°
C20	C19	C12	C22	49.3°	57.0°
C20	C19	C12	N3	71.9°	62.9°
C19	C20	O3	H24	120.3°	120.0°
C19	C20	O3	H25	120.4°	120.0°
C19	C20	O3	C21	59.2°	61.1°
C20	C19	H22	H23	118.7°	120.1°
C19	C20	H24	H25	119.1°	120.1°
C12	C22	C21	H28	120.1°	119.9°
C12	C22	C21	H29	120.1°	119.9°
C12	C22	C21	O3	60.3°	57.6°
C22	C12	N3	C13	73.2°	60.4°
C22	C12	N3	H18	49.1°	119.6°
C22	C12	C19	H22	71.1°	63.0°
C22	C12	C19	H23	169.8°	176.9°
C12	C22	C21	H26	59.9°	177.6°
C12	C22	C21	H27	179.6°	62.4°
C12	C22	H28	H29	119.6°	120.1°
N3	C12	C22	C21	68.0°	63.0°
C12	N3	C13	H18	122.3°	180.0°
C12	N3	C13	C14	25.5°	173.0°
C12	N3	C13	C18	155.8°	6.8°
N3	C12	C19	H22	167.7°	177.2°
N3	C12	C19	H23	48.6°	57.0°
N3	C12	C22	H28	52.1°	57.0°
N3	C12	C22	H29	171.8°	177.1°
C20	O3	C21	C22	63.4°	61.1°
O3	C20	C19	H22	67.9°	62.3°
O3	C20	C19	H23	173.0°	177.5°
O3	C20	H24	H25	119.0°	120.0°
C20	O3	C21	H26	56.8°	178.8°
C20	O3	C21	H27	176.4°	58.9°
C22	C21	O3	H26	120.2°	120.0°
C22	C21	O3	H27	120.2°	120.0°
C22	C21	H26	H27	119.6°	120.0°
C21	C22	H28	H29	119.7°	120.2°
C21	O3	C20	H24	179.5°	178.9°
C21	O3	C20	H25	61.2°	58.8°
O3	C21	H26	H27	119.5°	120.0°
O3	C21	C22	H28	179.6°	177.5°
O3	C21	C22	H29	59.8°	62.3°
N3	C13	C14	C18	178.6°	179.8°
N3	C13	C14	C15	179.1°	179.8°
N3	C13	C18	C17	179.4°	179.8°
N3	C13	C14	H14	0.9°	0.2°
N3	C13	C18	H21	0.6°	0.3°
C13	C14	C15	H14	180.0°	180.0°
C14	C13	C18	C17	0.7°	0.0°
C13	C14	C15	C16	0.1°	0.0°
C14	C13	N3	H18	96.8°	7.0°
C13	C14	C15	H19	179.9°	179.9°
C14	C13	C18	H21	179.4°	180.0°
C18	C13	C14	C15	0.5°	0.0°
C13	C18	C17	H21	180.0°	180.0°
C13	C18	C17	C16	0.3°	0.0°
C18	C13	C14	H14	179.5°	180.0°
C18	C13	N3	H18	81.8°	173.2°
C13	C18	C17	H20	179.7°	180.0°
C14	C15	C16	H19	180.0°	179.9°
C14	C15	C16	C17	0.4°	0.1°
C14	C15	C16	CL2	179.5°	180.0°
C18	C17	C16	C15	0.2°	0.1°
C18	C17	C16	H20	180.0°	180.0°
C18	C17	C16	CL2	179.3°	180.0°
C15	C16	C17	CL2	179.1°	179.9°
C16	C15	C14	H14	180.0°	180.0°
C15	C16	C17	H20	179.8°	179.9°
C17	C16	C15	H19	179.6°	180.0°
C16	C17	C18	H21	179.7°	180.0°
CL2	C16	C15	H19	0.5°	0.1°
CL2	C16	C17	H20	0.7°	0.0°
CL1	C2	H1	H2	116.8°	120.0°
H3	C3	C4	H5	53.8°	172.8°
H3	C3	C4	H6	173.3°	52.7°
H4	C3	C4	H5	65.6°	52.5°
H4	C3	C4	H6	53.8°	67.6°
H7	C6	C7	H9	57.2°	67.8°
H7	C6	C7	H10	176.7°	52.7°
H8	C6	C7	H9	62.6°	52.4°
H8	C6	C7	H10	57.0°	172.8°
H11	C8	C9	H13	147.5°	25.1°
H12	C8	C9	H13	20.4°	156.1°
H13	C9	C10	H15	154.1°	163.8°
H13	C9	C10	H16	86.3°	76.2°
H13	C9	C23	H30	20.3°	156.1°
H13	C9	C23	H31	147.5°	25.1°
H14	C14	C15	H19	0.1°	0.1°
H15	C10	N2	H17	179.1°	120.0°
H16	C10	N2	H17	59.5°	120.0°
H20	C17	C18	H21	0.3°	0.0°
H22	C19	C20	H24	52.4°	57.6°
H22	C19	C20	H25	171.8°	177.7°
H23	C19	C20	H24	66.7°	62.5°
H23	C19	C20	H25	52.7°	57.6°
H26	C21	C22	H28	60.2°	62.5°
H26	C21	C22	H29	179.9°	57.8°
H27	C21	C22	H28	59.5°	57.5°
H27	C21	C22	H29	60.3°	177.7°

Release date:	2023-09-20
Definition date:	2022-08-26
Last modified:	2023-09-15
Release status:	REL
Processing site:	PDBE
Derived from:	8AUY