A1JO3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.38Å	0.00Å	Aromatic
C1	C6	sing	1.38Å	0.00Å	Aromatic
C2	C3	sing	1.38Å	0.00Å	Aromatic
C3	C4	doub	1.38Å	0.00Å	Aromatic
C4	C5	sing	1.38Å	0.00Å	Aromatic
C4	C7	sing	1.51Å	0.00Å
C5	C6	doub	1.38Å	0.00Å	Aromatic
C8	C7	sing	1.53Å	0.00Å
N9	C8	sing	1.47Å	0.00Å
C8	C13	sing	1.53Å	0.00Å
N9	C10	sing	1.47Å	0.00Å
N9	C29	sing	1.35Å	0.00Å
C11	C10	sing	1.53Å	0.00Å
N12	C11	sing	1.47Å	0.00Å
C11	C14	sing	1.53Å	0.00Å
C13	N12	sing	1.47Å	0.00Å
N12	C26	sing	1.35Å	0.00Å
C14	C15	sing	1.51Å	0.00Å
C15	C16	doub	1.38Å	0.00Å	Aromatic
C20	C15	sing	1.38Å	0.00Å	Aromatic
C16	C17	sing	1.39Å	0.00Å	Aromatic
C17	C18	doub	1.39Å	0.00Å	Aromatic
C17	O21	sing	1.37Å	0.00Å
C18	C19	sing	1.39Å	0.00Å	Aromatic
O23	C18	sing	1.37Å	0.00Å
C20	C19	doub	1.39Å	0.00Å	Aromatic
C19	O24	sing	1.36Å	0.00Å
O21	C22	sing	1.44Å	0.00Å
C22	O23	sing	1.44Å	0.00Å
O24	C25	sing	1.43Å	0.00Å
C26	O27	doub	1.22Å	0.00Å
C26	C28	sing	1.48Å	0.00Å
C28	C32	doub	1.39Å	0.00Å	Aromatic
C28	C36	sing	1.40Å	0.00Å	Aromatic
C29	O30	doub	1.21Å	0.00Å
C29	C31	sing	1.51Å	0.00Å
C32	C33	sing	1.38Å	0.00Å	Aromatic
C33	C34	doub	1.38Å	0.00Å	Aromatic
C34	C35	sing	1.38Å	0.00Å	Aromatic
C35	C36	doub	1.38Å	0.00Å	Aromatic
C5	H5	sing	1.08Å	0.00Å
C6	H6	sing	1.08Å	0.00Å
C7	H7A	sing	1.09Å	0.00Å
C7	H7B	sing	1.09Å	0.00Å
C8	H8	sing	1.09Å	0.00Å
C10	H10A	sing	1.09Å	0.00Å
C10	H10B	sing	1.09Å	0.00Å
C13	H13A	sing	1.09Å	0.00Å
C13	H13B	sing	1.09Å	0.00Å
C20	H20	sing	1.08Å	0.00Å
C22	H22A	sing	1.09Å	0.00Å
C22	H22B	sing	1.09Å	0.00Å
C1	H1	sing	1.08Å	0.00Å
C11	H11	sing	1.09Å	0.00Å
C14	H14A	sing	1.09Å	0.00Å
C14	H14B	sing	1.09Å	0.00Å
C16	H16	sing	1.08Å	0.00Å
C2	H2	sing	1.08Å	0.00Å
C25	H25A	sing	1.09Å	0.00Å
C25	H25B	sing	1.09Å	0.00Å
C25	H25C	sing	1.09Å	0.00Å
C3	H3	sing	1.08Å	0.00Å
C31	H31A	sing	1.09Å	0.00Å
C31	H31B	sing	1.09Å	0.00Å
C31	H31C	sing	1.09Å	0.00Å
C32	H32	sing	1.08Å	0.00Å
C33	H33	sing	1.08Å	0.00Å
C34	H34	sing	1.08Å	0.00Å
C35	H35	sing	1.08Å	0.00Å
C36	H36	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	90.0°	120.0°
C1	C2	C3	90.0°	120.0°
C2	C1	H1	90.0°	120.0°
C1	C2	H2	90.0°	120.0°
C1	C6	C5	90.0°	120.0°
C1	C6	H6	90.0°	120.0°
C6	C1	H1	90.0°	120.0°
C2	C3	C4	90.0°	120.0°
C3	C2	H2	90.0°	120.0°
C2	C3	H3	90.0°	120.0°
C3	C4	C5	90.0°	120.0°
C3	C4	C7	90.0°	120.0°
C4	C3	H3	90.0°	120.0°
C5	C4	C7	90.0°	120.0°
C4	C5	C6	90.0°	120.0°
C4	C5	H5	90.0°	120.0°
C4	C7	C8	90.0°	109.5°
C4	C7	H7A	90.0°	109.4°
C4	C7	H7B	90.0°	109.5°
C6	C5	H5	90.0°	120.0°
C5	C6	H6	90.0°	120.0°
C7	C8	N9	90.0°	109.6°
C7	C8	C13	90.0°	109.6°
C8	C7	H7A	90.0°	109.5°
C8	C7	H7B	90.0°	109.4°
C7	C8	H8	90.0°	109.6°
N9	C8	C13	90.0°	108.6°
C8	N9	C10	90.0°	118.8°
C8	N9	C29	90.0°	120.6°
N9	C8	H8	90.0°	109.7°
C8	C13	N12	90.0°	108.7°
C13	C8	H8	90.0°	109.6°
C8	C13	H13A	90.0°	109.7°
C8	C13	H13B	90.0°	109.6°
C10	N9	C29	90.0°	120.6°
N9	C10	C11	90.0°	108.7°
N9	C10	H10A	90.0°	109.7°
N9	C10	H10B	90.0°	109.6°
N9	C29	O30	90.0°	120.0°
N9	C29	C31	90.0°	120.0°
C10	C11	N12	90.0°	108.6°
C10	C11	C14	90.0°	109.7°
C11	C10	H10A	90.0°	109.6°
C11	C10	H10B	90.0°	109.7°
C10	C11	H11	90.0°	109.7°
N12	C11	C14	90.0°	109.6°
C11	N12	C13	90.0°	118.8°
C11	N12	C26	90.0°	120.6°
N12	C11	H11	90.0°	109.6°
C11	C14	C15	90.0°	109.5°
C14	C11	H11	90.0°	109.8°
C11	C14	H14A	90.0°	109.5°
C11	C14	H14B	90.0°	109.5°
C13	N12	C26	90.0°	120.7°
N12	C13	H13A	90.0°	109.6°
N12	C13	H13B	90.0°	109.6°
N12	C26	O27	90.0°	120.0°
N12	C26	C28	90.0°	120.0°
C14	C15	C16	90.0°	119.9°
C14	C15	C20	90.0°	119.9°
C15	C14	H14A	90.0°	109.4°
C15	C14	H14B	90.0°	109.4°
C16	C15	C20	90.0°	120.2°
C15	C16	C17	90.0°	120.1°
C15	C16	H16	90.0°	119.9°
C15	C20	C19	90.0°	120.1°
C15	C20	H20	90.0°	119.9°
C16	C17	C18	90.0°	119.9°
C16	C17	O21	90.0°	131.4°
C17	C16	H16	90.0°	120.0°
C18	C17	O21	90.0°	108.7°
C17	C18	C19	90.0°	119.8°
C17	C18	O23	90.0°	108.7°
C17	O21	C22	90.0°	105.4°
C19	C18	O23	90.0°	131.6°
C18	C19	C20	90.0°	119.9°
C18	C19	O24	90.0°	120.0°
C18	O23	C22	90.0°	105.5°
C20	C19	O24	90.0°	120.0°
C19	C20	H20	90.0°	120.0°
C19	O24	C25	90.0°	117.0°
O21	C22	O23	90.0°	103.7°
O21	C22	H22A	90.0°	110.5°
O21	C22	H22B	90.0°	110.7°
O23	C22	H22A	90.0°	110.6°
O23	C22	H22B	90.0°	110.6°
O24	C25	H25A	90.0°	109.4°
O24	C25	H25B	90.0°	109.5°
O24	C25	H25C	90.0°	109.5°
O27	C26	C28	90.0°	120.0°
C26	C28	C32	90.0°	120.2°
C26	C28	C36	90.0°	120.1°
C32	C28	C36	90.0°	119.7°
C28	C32	C33	90.0°	119.9°
C28	C32	H32	90.0°	120.1°
C28	C36	C35	90.0°	119.9°
C28	C36	H36	90.0°	120.1°
O30	C29	C31	90.0°	120.0°
C29	C31	H31A	90.0°	109.5°
C29	C31	H31B	90.0°	109.4°
C29	C31	H31C	90.0°	109.4°
C32	C33	C34	90.0°	120.1°
C33	C32	H32	90.0°	120.0°
C32	C33	H33	90.0°	120.0°
C33	C34	C35	90.0°	120.3°
C34	C33	H33	90.0°	119.9°
C33	C34	H34	90.0°	119.9°
C34	C35	C36	90.0°	120.1°
C35	C34	H34	90.0°	119.8°
C34	C35	H35	90.0°	119.9°
C36	C35	H35	90.0°	120.0°
C35	C36	H36	90.0°	120.0°
H7A	C7	H7B	90.0°	109.5°
H10A	C10	H10B	90.0°	109.6°
H13A	C13	H13B	90.0°	109.7°
H22A	C22	H22B	90.0°	110.5°
H14A	C14	H14B	90.0°	109.4°
H25A	C25	H25B	90.0°	109.5°
H25A	C25	H25C	90.0°	109.5°
H25B	C25	H25C	90.0°	109.5°
H31A	C31	H31B	90.0°	109.5°
H31A	C31	H31C	90.0°	109.5°
H31B	C31	H31C	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H1	90.0°	179.7°
C1	C2	C3	H2	90.0°	179.7°
C1	C2	C3	C4	90.0°	0.6°
C2	C1	C6	C5	90.0°	0.0°
C2	C1	C6	H6	90.0°	180.0°
C1	C2	C3	H3	90.0°	180.0°
C6	C1	C2	C3	90.0°	0.3°
C1	C6	C5	C4	90.0°	0.0°
C1	C6	C5	H6	90.0°	180.0°
C1	C6	C5	H5	90.0°	179.9°
C6	C1	C2	H2	90.0°	180.0°
C2	C3	C4	H3	90.0°	179.5°
C2	C3	C4	C5	90.0°	0.5°
C2	C3	C4	C7	90.0°	179.7°
C3	C2	C1	H1	90.0°	180.0°
C3	C4	C5	C7	90.0°	179.8°
C3	C4	C5	C6	90.0°	0.2°
C3	C4	C7	C8	90.0°	89.7°
C3	C4	C5	H5	90.0°	179.7°
C3	C4	C7	H7A	90.0°	30.2°
C3	C4	C7	H7B	90.0°	150.3°
C4	C3	C2	H2	90.0°	179.7°
C4	C5	C6	H5	90.0°	179.9°
C5	C4	C7	C8	90.0°	90.0°
C4	C5	C6	H6	90.0°	180.0°
C5	C4	C7	H7A	90.0°	150.0°
C5	C4	C7	H7B	90.0°	29.9°
C5	C4	C3	H3	90.0°	180.0°
C7	C4	C5	C6	90.0°	180.0°
C4	C7	C8	H7A	90.0°	120.0°
C4	C7	C8	H7B	90.0°	120.0°
C4	C7	C8	N9	90.0°	65.8°
C4	C7	C8	C13	90.0°	175.0°
C7	C4	C5	H5	90.0°	0.1°
C4	C7	H7A	H7B	90.0°	120.0°
C4	C7	C8	H8	90.0°	54.6°
C7	C4	C3	H3	90.0°	0.2°
C5	C6	C1	H1	90.0°	179.7°
C7	C8	N9	C13	90.0°	119.8°
C7	C8	N9	H8	90.0°	120.4°
C7	C8	C13	H8	90.0°	120.4°
C7	C8	N9	C10	90.0°	64.5°
C7	C8	N9	C29	90.0°	115.5°
C7	C8	C13	N12	90.0°	70.3°
C8	C7	H7A	H7B	90.0°	120.0°
C7	C8	C13	H13A	90.0°	169.9°
C7	C8	C13	H13B	90.0°	49.4°
N9	C8	C13	H8	90.0°	119.9°
C8	N9	C10	C29	90.0°	180.0°
C8	N9	C10	C11	90.0°	55.2°
N9	C8	C13	N12	90.0°	49.5°
C8	N9	C29	O30	90.0°	0.0°
C8	N9	C29	C31	90.0°	180.0°
N9	C8	C7	H7A	90.0°	174.2°
N9	C8	C7	H7B	90.0°	54.1°
C8	N9	C10	H10A	90.0°	174.9°
C8	N9	C10	H10B	90.0°	64.7°
N9	C8	C13	H13A	90.0°	70.3°
N9	C8	C13	H13B	90.0°	169.2°
C13	C8	N9	C10	90.0°	55.2°
C13	C8	N9	C29	90.0°	124.7°
C8	C13	N12	C11	90.0°	55.3°
C8	C13	N12	H13A	90.0°	119.8°
C8	C13	N12	H13B	90.0°	119.7°
C8	C13	N12	C26	90.0°	124.7°
C13	C8	C7	H7A	90.0°	55.1°
C13	C8	C7	H7B	90.0°	65.0°
C8	C13	H13A	H13B	90.0°	120.4°
N9	C10	C11	H10A	90.0°	119.8°
N9	C10	C11	H10B	90.0°	119.8°
N9	C10	C11	N12	90.0°	49.4°
N9	C10	C11	C14	90.0°	169.1°
C10	N9	C29	O30	90.0°	180.0°
C10	N9	C29	C31	90.0°	0.0°
C10	N9	C8	H8	90.0°	175.0°
N9	C10	H10A	H10B	90.0°	120.4°
N9	C10	C11	H11	90.0°	70.3°
C29	N9	C10	C11	90.0°	124.8°
N9	C29	O30	C31	90.0°	180.0°
C29	N9	C8	H8	90.0°	4.9°
C29	N9	C10	H10A	90.0°	5.0°
C29	N9	C10	H10B	90.0°	115.4°
N9	C29	C31	H31A	90.0°	180.0°
N9	C29	C31	H31B	90.0°	60.0°
N9	C29	C31	H31C	90.0°	59.9°
C10	C11	N12	C14	90.0°	119.8°
C10	C11	N12	H11	90.0°	119.8°
C10	C11	C14	H11	90.0°	120.5°
C10	C11	N12	C13	90.0°	55.2°
C10	C11	N12	C26	90.0°	124.8°
C10	C11	C14	C15	90.0°	61.6°
C11	C10	H10A	H10B	90.0°	120.4°
C10	C11	C14	H14A	90.0°	58.3°
C10	C11	C14	H14B	90.0°	178.4°
N12	C11	C14	H11	90.0°	120.3°
C11	N12	C13	C26	90.0°	180.0°
N12	C11	C14	C15	90.0°	179.2°
C11	N12	C26	O27	90.0°	5.9°
C11	N12	C26	C28	90.0°	174.2°
N12	C11	C10	H10A	90.0°	169.2°
N12	C11	C10	H10B	90.0°	70.5°
C11	N12	C13	H13A	90.0°	64.6°
C11	N12	C13	H13B	90.0°	175.0°
N12	C11	C14	H14A	90.0°	60.8°
N12	C11	C14	H14B	90.0°	59.2°
C14	C11	N12	C13	90.0°	175.0°
C14	C11	N12	C26	90.0°	5.0°
C11	C14	C15	H14A	90.0°	120.0°
C11	C14	C15	H14B	90.0°	120.1°
C11	C14	C15	C16	90.0°	84.3°
C11	C14	C15	C20	90.0°	95.9°
C14	C11	C10	H10A	90.0°	71.1°
C14	C11	C10	H10B	90.0°	49.3°
C11	C14	H14A	H14B	90.0°	120.1°
C13	N12	C26	O27	90.0°	174.1°
C13	N12	C26	C28	90.0°	5.8°
N12	C13	C8	H8	90.0°	169.3°
N12	C13	H13A	H13B	90.0°	120.4°
C13	N12	C11	H11	90.0°	64.6°
N12	C26	O27	C28	90.0°	179.9°
N12	C26	C28	C32	90.0°	141.5°
N12	C26	C28	C36	90.0°	38.8°
C26	N12	C13	H13A	90.0°	115.4°
C26	N12	C13	H13B	90.0°	5.0°
C26	N12	C11	H11	90.0°	115.5°
C14	C15	C16	C20	90.0°	179.8°
C14	C15	C16	C17	90.0°	179.7°
C14	C15	C20	C19	90.0°	179.8°
C14	C15	C20	H20	90.0°	0.2°
C15	C14	C11	H11	90.0°	58.9°
C15	C14	H14A	H14B	90.0°	119.9°
C14	C15	C16	H16	90.0°	0.2°
C15	C16	C17	H16	90.0°	179.9°
C15	C16	C17	C18	90.0°	0.1°
C15	C16	C17	O21	90.0°	180.0°
C16	C15	C20	C19	90.0°	0.0°
C16	C15	C20	H20	90.0°	180.0°
C16	C15	C14	H14A	90.0°	155.7°
C16	C15	C14	H14B	90.0°	35.8°
C20	C15	C16	C17	90.0°	0.1°
C15	C20	C19	C18	90.0°	0.0°
C15	C20	C19	H20	90.0°	180.0°
C15	C20	C19	O24	90.0°	179.9°
C20	C15	C14	H14A	90.0°	24.1°
C20	C15	C14	H14B	90.0°	144.0°
C20	C15	C16	H16	90.0°	180.0°
C16	C17	C18	O21	90.0°	180.0°
C16	C17	C18	C19	90.0°	0.0°
C16	C17	C18	O23	90.0°	180.0°
C16	C17	O21	C22	90.0°	162.8°
C17	C18	C19	O23	90.0°	180.0°
C17	C18	C19	C20	90.0°	0.0°
C17	C18	C19	O24	90.0°	179.9°
C18	C17	O21	C22	90.0°	17.3°
C17	C18	O23	C22	90.0°	17.3°
C18	C17	C16	H16	90.0°	180.0°
O21	C17	C18	C19	90.0°	180.0°
O21	C17	C18	O23	90.0°	0.0°
C17	O21	C22	O23	90.0°	27.1°
C17	O21	C22	H22A	90.0°	145.7°
C17	O21	C22	H22B	90.0°	91.5°
O21	C17	C16	H16	90.0°	0.1°
C18	C19	C20	O24	90.0°	179.9°
C19	C18	O23	C22	90.0°	162.7°
C18	C19	O24	C25	90.0°	180.0°
C18	C19	C20	H20	90.0°	180.0°
O23	C18	C19	C20	90.0°	180.0°
O23	C18	C19	O24	90.0°	0.0°
C18	O23	C22	O21	90.0°	27.1°
C18	O23	C22	H22A	90.0°	145.6°
C18	O23	C22	H22B	90.0°	91.6°
C20	C19	O24	C25	90.0°	0.1°
O24	C19	C20	H20	90.0°	0.0°
C19	O24	C25	H25A	90.0°	60.0°
C19	O24	C25	H25B	90.0°	59.9°
C19	O24	C25	H25C	90.0°	180.0°
O21	C22	O23	H22A	90.0°	118.5°
O21	C22	O23	H22B	90.0°	118.7°
O21	C22	H22A	H22B	90.0°	122.9°
O23	C22	H22A	H22B	90.0°	122.9°
O24	C25	H25A	H25B	90.0°	119.9°
O24	C25	H25A	H25C	90.0°	120.0°
O24	C25	H25B	H25C	90.0°	120.1°
O27	C26	C28	C32	90.0°	38.4°
O27	C26	C28	C36	90.0°	141.3°
C26	C28	C32	C36	90.0°	179.7°
C26	C28	C32	C33	90.0°	179.9°
C26	C28	C36	C35	90.0°	179.8°
C26	C28	C32	H32	90.0°	0.1°
C26	C28	C36	H36	90.0°	0.1°
C28	C32	C33	H32	90.0°	180.0°
C28	C32	C33	C34	90.0°	0.0°
C32	C28	C36	C35	90.0°	0.6°
C28	C32	C33	H33	90.0°	180.0°
C32	C28	C36	H36	90.0°	179.7°
C36	C28	C32	C33	90.0°	0.3°
C28	C36	C35	C34	90.0°	0.6°
C28	C36	C35	H36	90.0°	179.7°
C36	C28	C32	H32	90.0°	179.7°
C28	C36	C35	H35	90.0°	179.7°
O30	C29	C31	H31A	90.0°	0.0°
O30	C29	C31	H31B	90.0°	120.0°
O30	C29	C31	H31C	90.0°	120.0°
C29	C31	H31A	H31B	90.0°	120.0°
C29	C31	H31A	H31C	90.0°	120.0°
C29	C31	H31B	H31C	90.0°	119.9°
C32	C33	C34	H33	90.0°	180.0°
C32	C33	C34	C35	90.0°	0.0°
C32	C33	C34	H34	90.0°	180.0°
C33	C34	C35	H34	90.0°	180.0°
C33	C34	C35	C36	90.0°	0.3°
C34	C33	C32	H32	90.0°	180.0°
C33	C34	C35	H35	90.0°	180.0°
C34	C35	C36	H35	90.0°	179.7°
C35	C34	C33	H33	90.0°	180.0°
C34	C35	C36	H36	90.0°	179.7°
C36	C35	C34	H34	90.0°	179.7°
H5	C5	C6	H6	90.0°	0.1°
H6	C6	C1	H1	90.0°	0.3°
H7A	C7	C8	H8	90.0°	65.3°
H7B	C7	C8	H8	90.0°	174.6°
H8	C8	C13	H13A	90.0°	49.5°
H8	C8	C13	H13B	90.0°	71.0°
H10A	C10	C11	H11	90.0°	49.5°
H10B	C10	C11	H11	90.0°	169.9°
H1	C1	C2	H2	90.0°	0.4°
H11	C11	C14	H14A	90.0°	178.9°
H11	C11	C14	H14B	90.0°	61.1°
H2	C2	C3	H3	90.0°	0.3°
H25A	C25	H25B	H25C	90.0°	120.0°
H31A	C31	H31B	H31C	90.0°	120.1°
H32	C32	C33	H33	90.0°	0.0°
H33	C33	C34	H34	90.0°	0.0°
H34	C34	C35	H35	90.0°	0.0°
H35	C35	C36	H36	90.0°	0.0°

Release date:	2026-07-08
Definition date:	2025-09-12
Last modified:	2026-07-03
Release status:	REL
Processing site:	PDBE