Q2B

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O1	N2	doub	1.22Å	1.17Å
O25	N2	sing	1.22Å	1.38Å
N2	C3	sing	1.46Å	1.45Å
C3	C4	sing	1.53Å	1.53Å
O9	C5	sing	1.34Å	1.33Å	Aromatic
O9	C8	sing	1.34Å	1.33Å	Aromatic
C4	C5	sing	1.51Å	1.52Å
C4	C10	sing	1.51Å	1.52Å
C14	C13	doub	1.38Å	1.37Å	Aromatic
C14	C15	sing	1.38Å	1.36Å	Aromatic
C13	C12	sing	1.40Å	1.36Å	Aromatic
C5	C6	doub	1.35Å	1.38Å	Aromatic
C8	C7	doub	1.35Å	1.37Å	Aromatic
C15	C16	doub	1.38Å	1.38Å	Aromatic
C10	C11	doub	1.36Å	1.38Å	Aromatic
C10	C24	sing	1.46Å	1.40Å	Aromatic
C12	C11	sing	1.48Å	1.50Å
C12	C17	doub	1.40Å	1.36Å	Aromatic
C23	C24	doub	1.40Å	1.38Å	Aromatic
C23	C22	sing	1.37Å	1.37Å	Aromatic
C11	N18	sing	1.38Å	1.31Å	Aromatic
C24	C19	sing	1.41Å	1.33Å	Aromatic
C6	C7	sing	1.41Å	1.36Å	Aromatic
C16	C17	sing	1.38Å	1.37Å	Aromatic
C22	C21	doub	1.39Å	1.37Å	Aromatic
N18	C19	sing	1.38Å	1.36Å	Aromatic
C19	C20	doub	1.39Å	1.40Å	Aromatic
C21	C20	sing	1.38Å	1.36Å	Aromatic
C13	H1	sing	1.08Å	1.08Å
C14	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.08Å	1.08Å
C16	H4	sing	1.08Å	1.08Å
C17	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.09Å	1.10Å
C3	H7	sing	1.09Å	1.10Å
C4	H8	sing	1.09Å	1.10Å
C6	H9	sing	1.08Å	1.08Å
C7	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
N18	H12	sing	0.97Å	1.00Å
C20	H13	sing	1.08Å	1.08Å
C21	H14	sing	1.08Å	1.08Å
C22	H15	sing	1.08Å	1.08Å
C23	H16	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O1	N2	O25	118.1°	120.0°
O1	N2	C3	120.4°	120.0°
O25	N2	C3	121.4°	120.0°
N2	C3	C4	116.0°	109.5°
N2	C3	H6	107.8°	109.5°
N2	C3	H7	107.8°	109.5°
C3	C4	C5	109.8°	109.5°
C3	C4	C10	110.6°	109.5°
C4	C3	H6	107.8°	109.5°
C4	C3	H7	107.8°	109.5°
C3	C4	H8	111.1°	109.5°
C5	O9	C8	109.9°	109.5°
O9	C5	C4	125.2°	125.8°
O9	C5	C6	107.7°	108.4°
O9	C8	C7	108.2°	108.5°
O9	C8	H11	125.9°	125.8°
C5	C4	C10	102.5°	109.5°
C4	C5	C6	127.1°	125.7°
C5	C4	H8	111.2°	109.5°
C4	C10	C11	131.6°	126.5°
C4	C10	C24	120.5°	126.5°
C10	C4	H8	111.3°	109.5°
C13	C14	C15	119.6°	120.2°
C14	C13	C12	121.1°	119.9°
C14	C13	H1	119.5°	120.1°
C13	C14	H2	120.2°	119.9°
C14	C15	C16	118.9°	120.3°
C15	C14	H2	120.2°	119.9°
C14	C15	H3	120.5°	119.9°
C13	C12	C11	122.9°	120.1°
C13	C12	C17	120.1°	119.7°
C12	C13	H1	119.4°	120.0°
C5	C6	C7	107.1°	106.8°
C5	C6	H9	126.4°	126.6°
C8	C7	C6	107.0°	106.8°
C8	C7	H10	126.5°	126.6°
C7	C8	H11	125.9°	125.7°
C15	C16	C17	121.4°	120.1°
C16	C15	H3	120.6°	119.9°
C15	C16	H4	119.3°	119.9°
C11	C10	C24	107.8°	106.9°
C10	C11	C12	132.2°	125.2°
C10	C11	N18	106.3°	109.6°
C10	C24	C23	132.5°	133.9°
C10	C24	C19	106.9°	106.2°
C11	C12	C17	117.0°	120.2°
C12	C11	N18	121.5°	125.2°
C12	C17	C16	118.8°	119.9°
C12	C17	H5	120.6°	120.1°
C24	C23	C22	119.7°	119.8°
C23	C24	C19	120.6°	119.9°
C24	C23	H16	120.2°	120.1°
C23	C22	C21	120.3°	120.5°
C23	C22	H15	119.9°	119.8°
C22	C23	H16	120.1°	120.1°
C11	N18	C19	111.5°	109.8°
C11	N18	H12	124.3°	125.1°
C24	C19	N18	107.6°	107.5°
C24	C19	C20	119.8°	119.3°
C7	C6	H9	126.4°	126.6°
C6	C7	H10	126.5°	126.6°
C17	C16	H4	119.3°	119.9°
C16	C17	H5	120.6°	120.1°
C22	C21	C20	119.7°	120.7°
C22	C21	H14	120.1°	119.6°
C21	C22	H15	119.8°	119.7°
N18	C19	C20	132.6°	133.3°
C19	N18	H12	124.2°	125.1°
C19	C20	C21	119.8°	119.8°
C19	C20	H13	120.1°	120.1°
C21	C20	H13	120.1°	120.1°
C20	C21	H14	120.2°	119.7°
H6	C3	H7	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O1	N2	O25	C3	179.7°	180.0°
O1	N2	C3	C4	160.4°	135.0°
O1	N2	C3	H6	78.7°	105.0°
O1	N2	C3	H7	39.5°	15.0°
O25	N2	C3	C4	19.9°	45.0°
O25	N2	C3	H6	101.0°	75.0°
O25	N2	C3	H7	140.8°	165.0°
N2	C3	C4	H6	121.0°	120.0°
N2	C3	C4	H7	120.9°	120.1°
N2	C3	C4	C5	104.3°	65.0°
N2	C3	C4	C10	143.2°	175.0°
N2	C3	H6	H7	117.0°	120.0°
N2	C3	C4	H8	19.2°	55.1°
C3	C4	C5	O9	37.2°	59.7°
C3	C4	C5	C10	117.6°	120.0°
C3	C4	C5	H8	123.4°	120.0°
C3	C4	C10	H8	123.9°	120.0°
C3	C4	C5	C6	144.8°	120.0°
C3	C4	C10	C11	110.9°	120.0°
C3	C4	C10	C24	68.7°	59.7°
C4	C3	H6	H7	117.0°	120.0°
O9	C5	C4	C6	178.1°	179.7°
O9	C5	C4	C10	154.8°	60.3°
C5	O9	C8	C7	0.2°	0.4°
O9	C5	C6	C7	0.2°	0.3°
O9	C5	C4	H8	86.2°	179.7°
O9	C5	C6	H9	179.8°	179.9°
C5	O9	C8	H11	179.9°	179.8°
C8	O9	C5	C4	178.6°	179.8°
C8	O9	C5	C6	0.2°	0.4°
O9	C8	C7	H11	180.0°	179.8°
O9	C8	C7	C6	0.0°	0.2°
O9	C8	C7	H10	180.0°	179.8°
C5	C4	C10	H8	119.0°	120.1°
C5	C4	C10	C11	132.0°	120.1°
C5	C4	C10	C24	48.3°	60.3°
C4	C5	C6	C7	178.6°	180.0°
C5	C4	C3	H6	16.6°	55.0°
C5	C4	C3	H7	134.8°	174.9°
C4	C5	C6	H9	1.4°	0.1°
C10	C4	C5	C6	27.2°	120.0°
C4	C10	C11	C24	179.7°	179.7°
C4	C10	C11	C12	1.1°	0.4°
C4	C10	C24	C23	1.7°	0.2°
C4	C10	C11	N18	179.4°	179.7°
C4	C10	C24	C19	179.8°	179.7°
C10	C4	C3	H6	95.8°	65.0°
C10	C4	C3	H7	22.3°	55.0°
C13	C14	C15	H2	180.0°	180.0°
C14	C13	C12	H1	180.0°	179.9°
C13	C14	C15	C16	0.8°	0.0°
C14	C13	C12	C11	179.1°	180.0°
C14	C13	C12	C17	0.0°	0.3°
C13	C14	C15	H3	179.2°	180.0°
C15	C14	C13	C12	0.6°	0.0°
C14	C15	C16	H3	180.0°	180.0°
C14	C15	C16	C17	0.4°	0.3°
C15	C14	C13	H1	179.4°	179.9°
C14	C15	C16	H4	179.6°	180.0°
C13	C12	C11	C10	5.2°	44.8°
C13	C12	C11	C17	179.1°	179.7°
C13	C12	C11	N18	173.0°	135.4°
C13	C12	C17	C16	0.3°	0.6°
C12	C13	C14	H2	179.4°	180.0°
C13	C12	C17	H5	179.6°	179.7°
C5	C6	C7	C8	0.1°	0.0°
C5	C6	C7	H9	180.0°	179.9°
C6	C5	C4	H8	91.9°	0.0°
C5	C6	C7	H10	179.9°	180.0°
C8	C7	C6	H10	180.0°	180.0°
C8	C7	C6	H9	179.9°	179.9°
C15	C16	C17	C12	0.1°	0.6°
C15	C16	C17	H4	180.0°	179.8°
C16	C15	C14	H2	179.3°	180.0°
C15	C16	C17	H5	179.8°	179.7°
C10	C11	C12	N18	178.2°	179.8°
C10	C11	C12	C17	175.7°	135.0°
C11	C10	C24	C23	178.6°	179.9°
C11	C10	C24	C19	0.0°	0.0°
C10	C11	N18	C19	0.5°	0.1°
C11	C10	C4	H8	13.0°	0.0°
C10	C11	N18	H12	179.6°	180.0°
C24	C10	C11	C12	178.6°	179.9°
C10	C24	C23	C19	178.4°	179.8°
C10	C24	C23	C22	179.3°	180.0°
C24	C10	C11	N18	0.3°	0.0°
C10	C24	C19	N18	0.3°	0.0°
C10	C24	C19	C20	180.0°	180.0°
C24	C10	C4	H8	167.3°	179.7°
C10	C24	C23	H16	0.7°	0.0°
C11	C12	C17	C16	179.5°	179.7°
C12	C11	N18	C19	179.0°	179.9°
C11	C12	C13	H1	0.9°	0.0°
C11	C12	C17	H5	0.5°	0.0°
C12	C11	N18	H12	1.0°	0.1°
C17	C12	C11	N18	6.2°	44.9°
C12	C17	C16	H5	180.0°	179.7°
C17	C12	C13	H1	180.0°	179.8°
C12	C17	C16	H4	179.9°	179.7°
C24	C23	C22	H16	180.0°	180.0°
C24	C23	C22	C21	0.6°	0.1°
C23	C24	C19	N18	179.1°	179.9°
C23	C24	C19	C20	1.2°	0.1°
C24	C23	C22	H15	179.4°	180.0°
C22	C23	C24	C19	0.9°	0.2°
C23	C22	C21	H15	180.0°	179.9°
C23	C22	C21	C20	0.6°	0.0°
C23	C22	C21	H14	179.4°	179.9°
C11	N18	C19	C24	0.5°	0.1°
C11	N18	C19	H12	180.0°	180.0°
C11	N18	C19	C20	179.8°	180.0°
C24	C19	N18	C20	179.7°	179.9°
C24	C19	C20	C21	1.2°	0.0°
C24	C19	N18	H12	179.6°	180.0°
C24	C19	C20	H13	178.8°	180.0°
C19	C24	C23	H16	179.1°	179.9°
C6	C7	C8	H11	180.0°	180.0°
C17	C16	C15	H3	179.6°	179.7°
C22	C21	C20	C19	0.9°	0.1°
C22	C21	C20	H14	180.0°	179.9°
C22	C21	C20	H13	179.1°	179.9°
C21	C22	C23	H16	179.4°	179.9°
N18	C19	C20	C21	179.1°	179.9°
N18	C19	C20	H13	0.9°	0.1°
C19	C20	C21	H13	180.0°	180.0°
C20	C19	N18	H12	0.1°	0.0°
C19	C20	C21	H14	179.1°	180.0°
C20	C21	C22	H15	179.4°	179.9°
H1	C13	C14	H2	0.6°	0.1°
H2	C14	C15	H3	0.7°	0.0°
H3	C15	C16	H4	0.4°	0.0°
H4	C16	C17	H5	0.1°	0.0°
H6	C3	C4	H8	140.1°	175.0°
H7	C3	C4	H8	101.8°	65.0°
H9	C6	C7	H10	0.1°	0.1°
H10	C7	C8	H11	0.0°	0.0°
H13	C20	C21	H14	0.9°	0.0°
H14	C21	C22	H15	0.6°	0.0°
H15	C22	C23	H16	0.6°	0.0°

Release date:	2024-06-05
Definition date:	2023-03-13
Last modified:	2024-05-31
Release status:	REL
Processing site:	PDBJ
Derived from:	8IKG