A1IJ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C28	O29	doub	1.22Å	1.25Å
C28	N27	sing	1.34Å	1.33Å
C28	N24	sing	1.34Å	1.36Å
C26	N27	sing	1.47Å	1.47Å
C26	C25	sing	1.54Å	1.52Å
N24	C25	sing	1.47Å	1.45Å
N24	C21	sing	1.40Å	1.33Å
C21	C20	doub	1.39Å	1.40Å	Aromatic
C21	C22	sing	1.39Å	1.40Å	Aromatic
C20	C19	sing	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.39Å	1.38Å	Aromatic
C22	C23	doub	1.38Å	1.38Å	Aromatic
C18	C23	sing	1.39Å	1.39Å	Aromatic
C18	N17	sing	1.40Å	1.38Å
N17	C30	sing	1.34Å	1.39Å
N17	C16	sing	1.36Å	1.38Å
C30	O31	doub	1.22Å	1.23Å
C30	N13	sing	1.34Å	1.38Å
C15	C16	doub	1.38Å	1.39Å
C15	C32	sing	1.47Å	1.55Å
C15	C14	sing	1.47Å	1.40Å
C32	O33	doub	1.22Å	1.25Å
C32	O34	sing	1.35Å	1.26Å
C14	O35	doub	1.22Å	1.24Å
C14	N13	sing	1.35Å	1.37Å
N13	C12	sing	1.46Å	1.44Å
C3	C12	sing	1.51Å	1.49Å
C3	C2	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C2	C1	doub	1.38Å	1.39Å	Aromatic
C1	C6	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.40Å	Aromatic
C5	C7	sing	1.51Å	1.51Å
C5	C4	sing	1.38Å	1.40Å	Aromatic
C7	F10	sing	1.40Å	1.30Å
C7	F8	sing	1.40Å	1.33Å
C7	F9	sing	1.40Å	1.34Å
C4	C11	sing	1.51Å	1.52Å
C6	H6	sing	1.08Å	1.08Å
C20	H20	sing	1.08Å	1.08Å
C22	H22	sing	1.08Å	1.08Å
C26	H26	sing	1.09Å	1.10Å
C26	H6O	sing	1.09Å	1.10Å
N27	H27	sing	0.97Å	1.00Å
C25	H25	sing	1.09Å	1.10Å
C25	H6N	sing	1.09Å	1.10Å
C19	H19	sing	1.08Å	1.08Å
C23	H23	sing	1.08Å	1.08Å
C16	H16	sing	1.08Å	1.08Å
O34	H1	sing	0.97Å	0.95Å
C12	H6M	sing	1.09Å	1.10Å
C12	H6L	sing	1.09Å	1.10Å
C2	H2	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C11	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O29	C28	N27	122.4°	123.1°
O29	C28	N24	128.4°	123.0°
N27	C28	N24	107.8°	113.9°
C28	N27	C26	108.8°	109.2°
C28	N27	H27	125.6°	125.4°
C28	N24	C25	107.5°	109.2°
C28	N24	C21	125.7°	125.4°
N27	C26	C25	103.4°	103.9°
N27	C26	H26	111.0°	110.6°
N27	C26	H6O	111.0°	110.5°
C26	N27	H27	125.6°	125.4°
C26	C25	N24	100.9°	103.8°
C25	C26	H26	110.9°	110.6°
C25	C26	H6O	111.0°	110.5°
C26	C25	H25	111.6°	110.5°
C26	C25	H6N	111.6°	110.5°
C25	N24	C21	122.1°	125.4°
N24	C25	H25	111.6°	110.6°
N24	C25	H6N	111.6°	110.7°
N24	C21	C20	120.5°	120.0°
N24	C21	C22	120.4°	120.0°
C20	C21	C22	119.1°	120.0°
C21	C20	C19	120.5°	120.0°
C21	C20	H20	119.7°	120.0°
C21	C22	C23	120.1°	120.0°
C21	C22	H22	119.9°	120.0°
C20	C19	C18	119.0°	120.0°
C19	C20	H20	119.7°	120.0°
C20	C19	H19	120.5°	120.0°
C19	C18	C23	121.3°	120.0°
C19	C18	N17	117.5°	120.0°
C18	C19	H19	120.5°	120.0°
C22	C23	C18	119.8°	120.0°
C23	C22	H22	120.0°	120.0°
C22	C23	H23	120.1°	120.0°
C23	C18	N17	121.2°	120.0°
C18	C23	H23	120.1°	120.0°
C18	N17	C30	123.0°	119.2°
C18	N17	C16	116.7°	119.3°
C30	N17	C16	120.3°	121.5°
N17	C30	O31	122.6°	118.9°
N17	C30	N13	118.0°	122.1°
N17	C16	C15	120.7°	119.3°
N17	C16	H16	119.7°	120.4°
O31	C30	N13	119.4°	119.0°
C30	N13	C14	123.0°	120.5°
C30	N13	C12	124.2°	119.7°
C16	C15	C32	118.0°	121.0°
C16	C15	C14	119.3°	118.0°
C15	C16	H16	119.7°	120.3°
C32	C15	C14	122.6°	120.9°
C15	C32	O33	114.3°	119.9°
C15	C32	O34	119.6°	120.1°
C15	C14	O35	126.0°	120.7°
C15	C14	N13	118.7°	118.5°
O33	C32	O34	124.7°	120.0°
C32	O34	H1	109.5°	117.1°
O35	C14	N13	115.3°	120.8°
C14	N13	C12	112.8°	119.8°
N13	C12	C3	115.1°	109.5°
N13	C12	H6M	108.0°	109.4°
N13	C12	H6L	108.1°	109.5°
C12	C3	C2	117.6°	120.0°
C12	C3	C4	120.5°	120.0°
C3	C12	H6M	108.1°	109.4°
C3	C12	H6L	108.0°	109.5°
C2	C3	C4	121.9°	120.0°
C3	C2	C1	119.5°	120.0°
C3	C2	H2	120.2°	120.0°
C3	C4	C5	118.6°	120.0°
C3	C4	C11	118.3°	120.0°
C2	C1	C6	119.4°	120.0°
C1	C2	H2	120.3°	120.0°
C2	C1	H14	120.3°	120.0°
C1	C6	C5	120.9°	120.0°
C1	C6	H6	119.5°	120.0°
C6	C1	H14	120.3°	120.0°
C6	C5	C7	119.4°	120.0°
C6	C5	C4	119.7°	120.0°
C5	C6	H6	119.6°	120.0°
C7	C5	C4	120.8°	120.1°
C5	C7	F10	108.1°	109.5°
C5	C7	F8	112.6°	109.4°
C5	C7	F9	106.2°	109.5°
C5	C4	C11	123.1°	120.0°
F10	C7	F8	107.3°	109.5°
F10	C7	F9	109.9°	109.5°
F8	C7	F9	112.7°	109.4°
C4	C11	H11	109.5°	109.5°
C4	C11	H12	109.5°	109.4°
C4	C11	H13	109.5°	109.5°
H26	C26	H6O	109.5°	110.6°
H25	C25	H6N	109.5°	110.6°
H6M	C12	H6L	109.5°	109.4°
H11	C11	H12	109.5°	109.5°
H11	C11	H13	109.5°	109.5°
H12	C11	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O29	C28	N27	N24	167.1°	180.0°
O29	C28	N27	C26	169.7°	179.9°
O29	C28	N24	C25	158.4°	180.0°
O29	C28	N24	C21	2.4°	0.1°
O29	C28	N27	H27	10.3°	0.0°
C28	N27	C26	H27	180.0°	179.9°
C28	N27	C26	C25	2.7°	0.0°
N27	C28	N24	C25	35.5°	0.0°
N27	C28	N24	C21	168.5°	180.0°
C28	N27	C26	H26	116.3°	118.6°
C28	N27	C26	H6O	121.7°	118.6°
N24	C28	N27	C26	23.2°	0.0°
C28	N24	C25	C26	31.5°	0.0°
C28	N24	C25	C21	157.1°	180.0°
C28	N24	C21	C20	138.0°	173.7°
C28	N24	C21	C22	41.8°	6.3°
N24	C28	N27	H27	156.8°	179.9°
C28	N24	C25	H25	87.0°	118.5°
C28	N24	C25	H6N	150.1°	118.6°
N27	C26	C25	H26	119.1°	118.6°
N27	C26	C25	H6O	119.0°	118.5°
N27	C26	C25	N24	16.8°	0.0°
N27	C26	H26	H6O	122.8°	122.8°
N27	C26	C25	H25	101.8°	118.6°
N27	C26	C25	H6N	135.4°	118.7°
C26	C25	N24	H25	118.6°	118.5°
C26	C25	N24	H6N	118.6°	118.6°
C26	C25	N24	C21	171.4°	180.0°
C25	C26	H26	H6O	122.8°	122.7°
C25	C26	N27	H27	177.3°	180.0°
C26	C25	H25	H6N	124.0°	122.7°
C25	N24	C21	C20	14.8°	6.3°
C25	N24	C21	C22	165.4°	173.7°
N24	C25	C26	H26	135.9°	118.6°
N24	C25	C26	H6O	102.2°	118.6°
N24	C25	H25	H6N	124.0°	122.9°
N24	C21	C20	C22	179.8°	180.0°
N24	C21	C20	C19	179.5°	180.0°
N24	C21	C22	C23	180.0°	180.0°
N24	C21	C20	H20	0.4°	0.3°
N24	C21	C22	H22	0.1°	0.1°
C21	N24	C25	H25	70.1°	61.5°
C21	N24	C25	H6N	52.7°	61.4°
C21	C20	C19	H20	180.0°	179.7°
C21	C20	C19	C18	1.2°	0.3°
C20	C21	C22	C23	0.3°	0.1°
C20	C21	C22	H22	179.7°	180.0°
C21	C20	C19	H19	178.8°	179.8°
C22	C21	C20	C19	0.2°	0.0°
C21	C22	C23	H22	180.0°	179.9°
C21	C22	C23	C18	0.3°	0.2°
C22	C21	C20	H20	179.8°	179.7°
C21	C22	C23	H23	179.7°	180.0°
C20	C19	C18	H19	180.0°	180.0°
C20	C19	C18	C23	1.7°	0.5°
C20	C19	C18	N17	179.7°	180.0°
C19	C18	C23	C22	1.3°	0.5°
C19	C18	C23	N17	178.5°	179.5°
C19	C18	N17	C30	98.2°	123.0°
C19	C18	N17	C16	81.8°	56.5°
C18	C19	C20	H20	178.8°	179.9°
C19	C18	C23	H23	178.7°	179.7°
C22	C23	C18	H23	180.0°	179.8°
C22	C23	C18	N17	179.8°	179.9°
C23	C18	N17	C30	83.2°	57.5°
C23	C18	N17	C16	96.8°	123.0°
C18	C23	C22	H22	179.8°	179.7°
C23	C18	C19	H19	178.2°	179.5°
C18	N17	C30	C16	180.0°	179.5°
C18	N17	C30	O31	0.6°	0.0°
C18	N17	C30	N13	179.2°	179.9°
C18	N17	C16	C15	179.2°	180.0°
N17	C18	C19	H19	0.3°	0.1°
N17	C18	C23	H23	0.2°	0.2°
C18	N17	C16	H16	0.8°	0.1°
N17	C30	O31	N13	179.8°	179.9°
C30	N17	C16	C15	0.9°	0.5°
N17	C30	N13	C14	1.0°	0.3°
N17	C30	N13	C12	178.0°	180.0°
C30	N17	C16	H16	179.1°	179.4°
C16	N17	C30	O31	179.3°	179.5°
C16	N17	C30	N13	0.9°	0.6°
N17	C16	C15	H16	180.0°	179.9°
N17	C16	C15	C32	178.0°	180.0°
N17	C16	C15	C14	0.9°	0.2°
O31	C30	N13	C14	179.2°	179.8°
O31	C30	N13	C12	2.2°	0.0°
C30	N13	C14	C15	1.1°	0.0°
C30	N13	C14	O35	179.2°	180.0°
C30	N13	C14	C12	177.4°	179.7°
C30	N13	C12	C3	63.2°	85.3°
C30	N13	C12	H6M	57.6°	154.8°
C30	N13	C12	H6L	176.0°	34.8°
C16	C15	C32	C14	176.9°	179.7°
C16	C15	C32	O33	155.0°	0.0°
C16	C15	C32	O34	12.5°	180.0°
C16	C15	C14	O35	178.9°	180.0°
C16	C15	C14	N13	1.0°	0.0°
C15	C32	O33	O34	166.8°	180.0°
C32	C15	C14	O35	4.2°	0.3°
C32	C15	C14	N13	177.9°	179.7°
C32	C15	C16	H16	2.0°	0.0°
C15	C32	O34	H1	166.1°	180.0°
C14	C15	C32	O33	21.9°	179.7°
C14	C15	C32	O34	170.6°	0.3°
C15	C14	O35	N13	178.0°	180.0°
C15	C14	N13	C12	178.4°	179.7°
C14	C15	C16	H16	179.1°	179.7°
O33	C32	O34	H1	0.0°	0.0°
O35	C14	N13	C12	3.5°	0.3°
C14	N13	C12	C3	119.5°	95.0°
C14	N13	C12	H6M	119.7°	25.0°
C14	N13	C12	H6L	1.3°	144.9°
N13	C12	C3	H6M	120.8°	120.0°
N13	C12	C3	H6L	120.8°	120.1°
N13	C12	C3	C2	59.3°	5.0°
N13	C12	C3	C4	122.9°	175.0°
N13	C12	H6M	H6L	117.5°	120.0°
C12	C3	C2	C4	177.8°	180.0°
C12	C3	C2	C1	177.1°	179.9°
C12	C3	C4	C5	177.0°	179.7°
C12	C3	C4	C11	1.4°	0.1°
C3	C12	H6M	H6L	117.4°	120.0°
C12	C3	C2	H2	2.9°	0.0°
C3	C2	C1	H2	180.0°	179.9°
C3	C2	C1	C6	0.5°	0.2°
C2	C3	C4	C5	0.8°	0.3°
C2	C3	C4	C11	179.2°	179.9°
C2	C3	C12	H6M	180.0°	114.9°
C2	C3	C12	H6L	61.6°	125.1°
C3	C2	C1	H14	179.5°	180.0°
C4	C3	C2	C1	0.7°	0.0°
C3	C4	C5	C6	0.6°	0.2°
C3	C4	C5	C7	178.5°	179.7°
C3	C4	C5	C11	178.3°	179.8°
C4	C3	C12	H6M	2.1°	65.1°
C4	C3	C12	H6L	116.3°	54.9°
C4	C3	C2	H2	179.3°	180.0°
C3	C4	C11	H11	89.3°	95.4°
C3	C4	C11	H12	150.7°	24.6°
C3	C4	C11	H13	30.8°	144.6°
C2	C1	C6	H14	180.0°	179.8°
C2	C1	C6	C5	0.4°	0.2°
C2	C1	C6	H6	179.6°	179.8°
C1	C6	C5	H6	180.0°	180.0°
C1	C6	C5	C7	178.4°	180.0°
C1	C6	C5	C4	0.4°	0.0°
C6	C1	C2	H2	179.5°	179.7°
C6	C5	C7	C4	177.9°	180.0°
C6	C5	C7	F10	1.1°	0.0°
C6	C5	C7	F8	119.5°	120.0°
C6	C5	C7	F9	116.8°	120.0°
C6	C5	C4	C11	178.9°	180.0°
C5	C6	C1	H14	179.6°	180.0°
C5	C7	F10	F8	121.7°	120.0°
C5	C7	F10	F9	115.5°	120.0°
C5	C7	F8	F9	120.1°	120.0°
C7	C5	C4	C11	3.2°	0.1°
C7	C5	C6	H6	1.6°	0.0°
C4	C5	C7	F10	179.0°	180.0°
C4	C5	C7	F8	62.6°	60.0°
C4	C5	C7	F9	61.1°	59.9°
C4	C5	C6	H6	179.6°	180.0°
C5	C4	C11	H11	89.1°	84.8°
C5	C4	C11	H12	30.9°	155.2°
C5	C4	C11	H13	150.9°	35.2°
F10	C7	F8	F9	121.0°	120.0°
C4	C11	H11	H12	120.0°	120.0°
C4	C11	H11	H13	120.0°	120.0°
C4	C11	H12	H13	120.0°	120.0°
H6	C6	C1	H14	0.4°	0.0°
H20	C20	C19	H19	1.2°	0.1°
H22	C22	C23	H23	0.2°	0.1°
H26	C26	N27	H27	63.7°	61.3°
H26	C26	C25	H25	17.3°	0.0°
H26	C26	C25	H6N	105.5°	122.7°
H6O	C26	N27	H27	58.3°	61.5°
H6O	C26	C25	H25	139.2°	122.8°
H6O	C26	C25	H6N	16.4°	0.1°
H2	C2	C1	H14	0.5°	0.0°
H11	C11	H12	H13	120.0°	120.0°

Release date:	2024-11-27
Definition date:	2024-08-03
Last modified:	2024-11-22
Release status:	REL
Processing site:	PDBE
Derived from:	9GC9