A1D5J

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.51Å	1.50Å
C3	C2	doub	1.39Å	1.38Å	Aromatic
C3	C4	sing	1.39Å	1.38Å	Aromatic
C2	N2	sing	1.32Å	1.32Å	Aromatic
C22	C4	sing	1.51Å	1.50Å
C4	N1	doub	1.32Å	1.32Å	Aromatic
N2	C5	doub	1.32Å	1.33Å	Aromatic
N1	C5	sing	1.32Å	1.33Å	Aromatic
C5	O1	sing	1.35Å	1.34Å
O1	C6	sing	1.43Å	1.44Å
O3	C7	doub	1.21Å	1.25Å
C6	C7	sing	1.51Å	1.53Å
C6	C8	sing	1.53Å	1.58Å
C7	O2	sing	1.34Å	1.25Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.40Å	Aromatic
C16	C17	doub	1.38Å	1.39Å	Aromatic
C16	C15	sing	1.38Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.37Å	Aromatic
C9	C8	sing	1.51Å	1.54Å
C9	C14	doub	1.38Å	1.40Å	Aromatic
C8	C15	sing	1.51Å	1.53Å
C8	O4	sing	1.43Å	1.42Å
C15	C20	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.39Å	Aromatic
C21	O4	sing	1.43Å	1.42Å
C18	C19	doub	1.38Å	1.37Å	Aromatic
C20	C19	sing	1.38Å	1.38Å	Aromatic
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C16	H9	sing	1.08Å	1.08Å
C17	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å
C20	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.09Å	1.10Å
C21	H15	sing	1.09Å	1.10Å
C21	H16	sing	1.09Å	1.10Å
C22	H17	sing	1.09Å	1.10Å
C22	H18	sing	1.09Å	1.10Å
C22	H19	sing	1.09Å	1.10Å
C3	H20	sing	1.08Å	1.08Å
C6	H21	sing	1.09Å	1.10Å
O2	H22	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	121.7°	120.4°
C1	C2	N2	116.6°	120.3°
C2	C1	H1	109.5°	109.5°
C2	C1	H2	109.5°	109.5°
C2	C1	H3	109.5°	109.5°
C2	C3	C4	117.0°	118.5°
C3	C2	N2	121.7°	119.2°
C2	C3	H20	121.5°	120.8°
C3	C4	C22	121.7°	120.4°
C3	C4	N1	121.7°	119.2°
C4	C3	H20	121.5°	120.7°
C2	N2	C5	117.3°	120.7°
C22	C4	N1	116.6°	120.4°
C4	C22	H17	109.5°	109.4°
C4	C22	H18	109.5°	109.5°
C4	C22	H19	109.5°	109.5°
C4	N1	C5	117.2°	120.8°
N2	C5	N1	125.1°	121.6°
N2	C5	O1	116.9°	119.2°
N1	C5	O1	118.0°	119.2°
C5	O1	C6	117.8°	117.0°
O1	C6	C7	110.7°	109.5°
O1	C6	C8	111.0°	109.5°
O1	C6	H21	108.5°	109.5°
O3	C7	C6	118.6°	120.0°
O3	C7	O2	122.5°	120.0°
C7	C6	C8	112.3°	109.5°
C6	C7	O2	118.8°	120.0°
C7	C6	H21	107.4°	109.5°
C6	C8	C9	111.5°	109.5°
C6	C8	C15	111.7°	109.5°
C6	C8	O4	108.5°	109.5°
C8	C6	H21	106.8°	109.5°
C7	O2	H22	109.5°	117.0°
C10	C11	C12	120.2°	120.0°
C11	C10	C9	120.9°	120.0°
C11	C10	H4	119.6°	120.0°
C10	C11	H5	119.9°	120.0°
C11	C12	C13	120.1°	120.0°
C12	C11	H5	119.9°	120.0°
C11	C12	H6	120.0°	120.0°
C10	C9	C8	121.8°	120.0°
C10	C9	C14	117.8°	120.0°
C9	C10	H4	119.6°	120.0°
C17	C16	C15	120.8°	119.9°
C16	C17	C18	120.2°	120.0°
C17	C16	H9	119.6°	120.1°
C16	C17	H10	119.9°	119.9°
C16	C15	C8	122.2°	120.0°
C16	C15	C20	117.8°	120.0°
C15	C16	H9	119.6°	120.0°
C17	C18	C19	120.1°	120.0°
C18	C17	H10	119.9°	120.0°
C17	C18	H11	120.0°	120.0°
C12	C13	C14	120.3°	120.0°
C13	C12	H6	120.0°	120.0°
C12	C13	H7	119.9°	120.0°
C8	C9	C14	120.5°	119.9°
C9	C8	C15	109.1°	109.4°
C9	C8	O4	109.0°	109.4°
C9	C14	C13	120.8°	120.0°
C9	C14	H8	119.6°	120.0°
C15	C8	O4	107.1°	109.4°
C8	C15	C20	120.0°	120.0°
C8	O4	C21	116.9°	114.0°
C15	C20	C19	120.9°	120.0°
C15	C20	H13	119.6°	120.0°
C14	C13	H7	119.8°	120.0°
C13	C14	H8	119.6°	120.0°
O4	C21	H14	109.5°	109.5°
O4	C21	H15	109.5°	109.5°
O4	C21	H16	109.5°	109.5°
C18	C19	C20	120.2°	120.0°
C19	C18	H11	119.9°	120.0°
C18	C19	H12	119.9°	120.0°
C20	C19	H12	119.9°	120.0°
C19	C20	H13	119.5°	120.0°
H1	C1	H2	109.5°	109.4°
H1	C1	H3	109.4°	109.5°
H2	C1	H3	109.5°	109.5°
H14	C21	H15	109.5°	109.5°
H14	C21	H16	109.5°	109.5°
H15	C21	H16	109.4°	109.4°
H17	C22	H18	109.5°	109.5°
H17	C22	H19	109.5°	109.5°
H18	C22	H19	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	N2	180.0°	179.8°
C1	C2	C3	C4	180.0°	180.0°
C1	C2	N2	C5	179.9°	179.7°
C2	C1	H1	H2	120.0°	120.0°
C2	C1	H1	H3	120.0°	120.0°
C2	C1	H2	H3	120.0°	120.0°
C1	C2	C3	H20	0.0°	0.1°
C2	C3	C4	H20	180.0°	179.9°
C2	C3	C4	C22	180.0°	180.0°
C2	C3	C4	N1	0.0°	0.1°
C3	C2	N2	C5	0.1°	0.4°
C3	C2	C1	H1	180.0°	89.8°
C3	C2	C1	H2	60.0°	30.2°
C3	C2	C1	H3	60.0°	150.2°
C4	C3	C2	N2	0.0°	0.1°
C3	C4	C22	N1	180.0°	180.0°
C3	C4	N1	C5	0.0°	0.0°
C3	C4	C22	H17	180.0°	90.1°
C3	C4	C22	H18	60.0°	150.0°
C3	C4	C22	H19	60.0°	30.0°
C2	N2	C5	N1	0.1°	0.5°
C2	N2	C5	O1	180.0°	179.7°
N2	C2	C1	H1	0.0°	90.1°
N2	C2	C1	H2	120.0°	150.0°
N2	C2	C1	H3	120.0°	29.9°
N2	C2	C3	H20	180.0°	179.8°
C22	C4	N1	C5	180.0°	179.9°
C4	C22	H17	H18	120.0°	120.0°
C4	C22	H17	H19	120.0°	120.0°
C4	C22	H18	H19	120.0°	120.0°
C22	C4	C3	H20	0.0°	0.1°
C4	N1	C5	N2	0.0°	0.3°
C4	N1	C5	O1	180.0°	180.0°
N1	C4	C22	H17	0.0°	90.0°
N1	C4	C22	H18	120.0°	30.0°
N1	C4	C22	H19	120.0°	150.0°
N1	C4	C3	H20	180.0°	180.0°
N2	C5	N1	O1	179.9°	179.7°
N2	C5	O1	C6	176.7°	0.2°
N1	C5	O1	C6	3.2°	180.0°
C5	O1	C6	C7	75.8°	90.0°
C5	O1	C6	C8	158.8°	150.0°
C5	O1	C6	H21	41.7°	30.0°
O1	C6	C7	O3	3.5°	10.5°
O1	C6	C7	C8	124.7°	120.0°
O1	C6	C7	H21	118.2°	120.0°
O1	C6	C8	H21	118.0°	120.0°
O1	C6	C7	O2	176.9°	169.5°
O1	C6	C8	C9	51.6°	173.5°
O1	C6	C8	C15	70.7°	53.5°
O1	C6	C8	O4	171.6°	66.6°
O3	C7	C6	O2	179.7°	180.0°
O3	C7	C6	C8	121.2°	109.6°
O3	C7	C6	H21	121.7°	130.5°
O3	C7	O2	H22	0.0°	0.0°
C7	C6	C8	H21	117.5°	120.0°
C7	C6	C8	C9	176.1°	66.5°
C7	C6	C8	C15	53.8°	173.5°
C7	C6	C8	O4	63.9°	53.5°
C6	C7	O2	H22	179.7°	179.9°
C8	C6	C7	O2	58.5°	70.4°
C6	C8	C9	C10	21.3°	150.0°
C6	C8	C15	C16	40.2°	29.7°
C6	C8	C9	C15	123.8°	120.1°
C6	C8	C9	O4	119.7°	120.0°
C6	C8	C9	C14	158.9°	29.7°
C6	C8	C15	O4	118.6°	120.0°
C6	C8	C15	C20	139.0°	149.9°
C6	C8	O4	C21	56.4°	61.2°
O2	C7	C6	H21	58.7°	49.5°
C10	C11	C12	H5	180.0°	179.9°
C11	C10	C9	H4	180.0°	179.8°
C10	C11	C12	C13	0.0°	0.0°
C11	C10	C9	C8	179.9°	179.7°
C11	C10	C9	C14	0.3°	0.1°
C10	C11	C12	H6	180.0°	180.0°
C12	C11	C10	C9	0.2°	0.1°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C14	0.0°	0.1°
C12	C11	C10	H4	179.8°	179.7°
C11	C12	C13	H7	180.0°	180.0°
C10	C9	C8	C14	179.7°	179.7°
C10	C9	C8	C15	145.1°	90.0°
C10	C9	C8	O4	98.4°	29.9°
C10	C9	C14	C13	0.3°	0.0°
C9	C10	C11	H5	179.8°	180.0°
C10	C9	C14	H8	179.7°	180.0°
C17	C16	C15	H9	180.0°	180.0°
C16	C17	C18	H10	180.0°	179.9°
C17	C16	C15	C8	179.9°	179.7°
C17	C16	C15	C20	0.7°	0.0°
C16	C17	C18	C19	0.0°	0.0°
C16	C17	C18	H11	180.0°	179.9°
C15	C16	C17	C18	0.4°	0.0°
C16	C15	C8	C9	83.4°	90.3°
C16	C15	C8	C20	179.3°	179.7°
C16	C15	C8	O4	158.8°	149.7°
C16	C15	C20	C19	0.6°	0.0°
C15	C16	C17	H10	179.6°	179.9°
C16	C15	C20	H13	179.4°	180.0°
C17	C18	C19	H11	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.0°
C18	C17	C16	H9	179.6°	180.0°
C17	C18	C19	H12	179.9°	179.9°
C12	C13	C14	C9	0.1°	0.1°
C12	C13	C14	H7	180.0°	179.9°
C13	C12	C11	H5	180.0°	179.9°
C12	C13	C14	H8	179.9°	180.0°
C9	C8	C15	O4	117.7°	119.9°
C9	C8	C15	C20	97.3°	90.0°
C8	C9	C14	C13	180.0°	179.7°
C9	C8	O4	C21	65.1°	178.8°
C8	C9	C10	H4	0.1°	0.0°
C8	C9	C14	H8	0.0°	0.3°
C9	C8	C6	H21	66.4°	53.5°
C14	C9	C8	C15	35.2°	90.3°
C14	C9	C8	O4	81.4°	149.7°
C9	C14	C13	H8	180.0°	180.0°
C14	C9	C10	H4	179.7°	179.7°
C9	C14	C13	H7	179.9°	180.0°
C15	C8	O4	C21	177.1°	58.8°
C8	C15	C20	C19	179.9°	179.7°
C8	C15	C16	H9	0.1°	0.3°
C8	C15	C20	H13	0.1°	0.3°
C15	C8	C6	H21	171.3°	66.5°
O4	C8	C15	C20	20.4°	29.9°
C8	O4	C21	H14	180.0°	51.0°
C8	O4	C21	H15	60.0°	69.1°
C8	O4	C21	H16	60.0°	171.0°
O4	C8	C6	H21	53.5°	173.5°
C15	C20	C19	C18	0.2°	0.0°
C15	C20	C19	H13	180.0°	180.0°
C20	C15	C16	H9	179.4°	179.9°
C15	C20	C19	H12	179.8°	180.0°
C14	C13	C12	H6	180.0°	179.9°
O4	C21	H14	H15	120.0°	120.0°
O4	C21	H14	H16	120.0°	120.0°
O4	C21	H15	H16	120.0°	120.0°
C18	C19	C20	H12	180.0°	180.0°
C19	C18	C17	H10	180.0°	180.0°
C18	C19	C20	H13	179.8°	180.0°
C20	C19	C18	H11	179.9°	179.9°
H1	C1	H2	H3	119.9°	120.0°
H4	C10	C11	H5	0.2°	0.2°
H5	C11	C12	H6	0.0°	0.1°
H6	C12	C13	H7	0.0°	0.0°
H7	C13	C14	H8	0.1°	0.1°
H9	C16	C17	H10	0.4°	0.1°
H10	C17	C18	H11	0.0°	0.0°
H11	C18	C19	H12	0.1°	0.1°
H12	C19	C20	H13	0.2°	0.1°
H14	C21	H15	H16	120.0°	120.0°
H17	C22	H18	H19	120.0°	120.0°

Release date:	2024-08-28
Definition date:	2024-01-19
Last modified:	2024-08-23
Release status:	REL
Processing site:	PDBC
Derived from:	8XVK