EJR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C14	C13	doub	1.38Å	0.00Å	Aromatic
C14	N15	sing	1.32Å	0.00Å	Aromatic
C13	C12	sing	1.38Å	0.00Å	Aromatic
N15	C16	doub	1.32Å	0.00Å	Aromatic
C12	C11	doub	1.40Å	0.00Å	Aromatic
C16	C11	sing	1.40Å	0.00Å	Aromatic
C16	C28	sing	1.51Å	0.00Å
C11	C2	sing	1.48Å	0.00Å
C2	C1	doub	1.38Å	0.00Å	Aromatic
C2	C3	sing	1.46Å	0.00Å	Aromatic
C1	N6	sing	1.33Å	0.00Å	Aromatic
N7	C3	doub	1.32Å	0.00Å	Aromatic
N7	N8	sing	1.29Å	0.00Å	Aromatic
C3	N4	sing	1.38Å	0.00Å	Aromatic
C25	O26	sing	1.44Å	0.00Å
C25	C24	sing	1.55Å	0.00Å
N6	C5	doub	1.31Å	0.00Å	Aromatic
O26	C20	sing	1.36Å	0.00Å
C24	C19	sing	1.52Å	0.00Å
N4	C5	sing	1.36Å	0.00Å	Aromatic
N4	C9	sing	1.36Å	0.00Å	Aromatic
N8	C9	doub	1.31Å	0.00Å	Aromatic
C5	N10	sing	1.37Å	0.00Å
C20	C19	doub	1.39Å	0.00Å	Aromatic
C20	C21	sing	1.39Å	0.00Å	Aromatic
C19	C18	sing	1.38Å	0.00Å	Aromatic
C21	C22	doub	1.38Å	0.00Å	Aromatic
N10	C17	sing	1.46Å	0.00Å
C18	C17	sing	1.51Å	0.00Å
C18	C23	doub	1.39Å	0.00Å	Aromatic
C22	C23	sing	1.38Å	0.00Å	Aromatic
C23	F27	sing	1.35Å	0.00Å
C1	H1	sing	1.08Å	0.00Å
C12	H2	sing	1.08Å	0.00Å
C13	H3	sing	1.08Å	0.00Å
C14	H4	sing	1.08Å	0.00Å
C17	H5	sing	1.09Å	0.00Å
C17	H6	sing	1.09Å	0.00Å
C21	H7	sing	1.08Å	0.00Å
C22	H8	sing	1.08Å	0.00Å
C24	H9	sing	1.09Å	0.00Å
C24	H10	sing	1.09Å	0.00Å
C25	H11	sing	1.09Å	0.00Å
C25	H12	sing	1.09Å	0.00Å
C28	H13	sing	1.09Å	0.00Å
C28	H14	sing	1.09Å	0.00Å
C28	H15	sing	1.09Å	0.00Å
C9	H16	sing	1.08Å	0.00Å
N10	H17	sing	0.97Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C13	C14	N15	90.0°	121.0°
C14	C13	C12	90.0°	119.3°
C14	C13	H3	90.0°	120.3°
C13	C14	H4	90.0°	119.5°
C14	N15	C16	90.0°	121.9°
N15	C14	H4	90.0°	119.5°
C13	C12	C11	90.0°	118.3°
C13	C12	H2	90.0°	120.8°
C12	C13	H3	90.0°	120.3°
N15	C16	C11	90.0°	120.6°
N15	C16	C28	90.0°	119.7°
C12	C11	C16	90.0°	118.9°
C12	C11	C2	90.0°	120.5°
C11	C12	H2	90.0°	120.9°
C11	C16	C28	90.0°	119.7°
C16	C11	C2	90.0°	120.6°
C16	C28	H13	90.0°	109.5°
C16	C28	H14	90.0°	109.4°
C16	C28	H15	90.0°	109.5°
C11	C2	C1	90.0°	121.2°
C11	C2	C3	90.0°	121.2°
C1	C2	C3	90.0°	117.7°
C2	C1	N6	90.0°	120.2°
C2	C1	H1	90.0°	119.9°
C2	C3	N7	90.0°	134.9°
C2	C3	N4	90.0°	118.0°
C1	N6	C5	90.0°	122.8°
N6	C1	H1	90.0°	119.9°
C3	N7	N8	90.0°	109.6°
N7	C3	N4	90.0°	107.0°
N7	N8	C9	90.0°	110.3°
C3	N4	C5	90.0°	119.6°
C3	N4	C9	90.0°	105.6°
O26	C25	C24	90.0°	102.8°
C25	O26	C20	90.0°	109.2°
O26	C25	H11	90.0°	110.8°
O26	C25	H12	90.0°	110.7°
C25	C24	C19	90.0°	101.9°
C25	C24	H9	90.0°	111.0°
C25	C24	H10	90.0°	111.0°
C24	C25	H11	90.0°	110.8°
C24	C25	H12	90.0°	110.8°
N6	C5	N4	90.0°	121.8°
N6	C5	N10	90.0°	119.1°
O26	C20	C19	90.0°	111.2°
O26	C20	C21	90.0°	129.9°
C24	C19	C20	90.0°	107.1°
C24	C19	C18	90.0°	132.1°
C19	C24	H9	90.0°	110.9°
C19	C24	H10	90.0°	110.9°
C5	N4	C9	90.0°	134.8°
N4	C5	N10	90.0°	119.1°
N4	C9	N8	90.0°	107.4°
N4	C9	H16	90.0°	126.3°
N8	C9	H16	90.0°	126.3°
C5	N10	C17	90.0°	120.0°
C5	N10	H17	90.0°	120.0°
C19	C20	C21	90.0°	118.9°
C20	C19	C18	90.0°	120.8°
C20	C21	C22	90.0°	120.3°
C20	C21	H7	90.0°	119.9°
C19	C18	C17	90.0°	120.1°
C19	C18	C23	90.0°	119.9°
C21	C22	C23	90.0°	120.3°
C22	C21	H7	90.0°	119.8°
C21	C22	H8	90.0°	119.8°
N10	C17	C18	90.0°	109.5°
N10	C17	H5	90.0°	109.5°
N10	C17	H6	90.0°	109.5°
C17	N10	H17	90.0°	120.1°
C17	C18	C23	90.0°	120.0°
C18	C17	H5	90.0°	109.4°
C18	C17	H6	90.0°	109.5°
C18	C23	C22	90.0°	119.7°
C18	C23	F27	90.0°	120.1°
C22	C23	F27	90.0°	120.2°
C23	C22	H8	90.0°	119.9°
H5	C17	H6	90.0°	109.4°
H9	C24	H10	90.0°	110.8°
H11	C25	H12	90.0°	110.8°
H13	C28	H14	90.0°	109.5°
H13	C28	H15	90.0°	109.5°
H14	C28	H15	90.0°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C13	C14	N15	H4	90.0°	179.9°
C14	C13	C12	H3	90.0°	180.0°
C13	C14	N15	C16	90.0°	0.3°
C14	C13	C12	C11	90.0°	0.0°
C14	C13	C12	H2	90.0°	179.9°
N15	C14	C13	C12	90.0°	0.0°
C14	N15	C16	C11	90.0°	0.6°
C14	N15	C16	C28	90.0°	179.8°
N15	C14	C13	H3	90.0°	180.0°
C13	C12	C11	H2	90.0°	179.9°
C13	C12	C11	C16	90.0°	0.3°
C13	C12	C11	C2	90.0°	180.0°
C12	C13	C14	H4	90.0°	180.0°
N15	C16	C11	C12	90.0°	0.6°
N15	C16	C11	C28	90.0°	179.6°
N15	C16	C11	C2	90.0°	179.7°
C16	N15	C14	H4	90.0°	179.8°
N15	C16	C28	H13	90.0°	89.6°
N15	C16	C28	H14	90.0°	30.4°
N15	C16	C28	H15	90.0°	150.3°
C12	C11	C16	C2	90.0°	179.7°
C12	C11	C16	C28	90.0°	179.8°
C12	C11	C2	C1	90.0°	105.0°
C12	C11	C2	C3	90.0°	75.1°
C11	C12	C13	H3	90.0°	180.0°
C16	C11	C2	C1	90.0°	75.3°
C16	C11	C2	C3	90.0°	104.7°
C16	C11	C12	H2	90.0°	179.8°
C11	C16	C28	H13	90.0°	90.0°
C11	C16	C28	H14	90.0°	150.0°
C11	C16	C28	H15	90.0°	30.1°
C28	C16	C11	C2	90.0°	0.1°
C16	C28	H13	H14	90.0°	120.0°
C16	C28	H13	H15	90.0°	120.1°
C16	C28	H14	H15	90.0°	119.9°
C11	C2	C1	C3	90.0°	179.9°
C11	C2	C1	N6	90.0°	180.0°
C11	C2	C3	N7	90.0°	0.1°
C11	C2	C3	N4	90.0°	180.0°
C11	C2	C1	H1	90.0°	0.3°
C2	C11	C12	H2	90.0°	0.1°
C2	C1	N6	H1	90.0°	179.7°
C1	C2	C3	N7	90.0°	180.0°
C1	C2	C3	N4	90.0°	0.1°
C2	C1	N6	C5	90.0°	0.1°
C3	C2	C1	N6	90.0°	0.0°
C2	C3	N7	N4	90.0°	179.9°
C2	C3	N7	N8	90.0°	179.9°
C2	C3	N4	C5	90.0°	0.1°
C2	C3	N4	C9	90.0°	180.0°
C3	C2	C1	H1	90.0°	179.8°
C1	N6	C5	N4	90.0°	0.1°
C1	N6	C5	N10	90.0°	180.0°
N7	C3	N4	C5	90.0°	179.9°
N7	C3	N4	C9	90.0°	0.0°
C3	N7	N8	C9	90.0°	0.0°
N8	N7	C3	N4	90.0°	0.0°
N7	N8	C9	N4	90.0°	0.1°
N7	N8	C9	H16	90.0°	180.0°
C3	N4	C5	N6	90.0°	0.1°
C3	N4	C5	C9	90.0°	179.9°
C3	N4	C9	N8	90.0°	0.0°
C3	N4	C5	N10	90.0°	180.0°
C3	N4	C9	H16	90.0°	180.0°
O26	C25	C24	H11	90.0°	118.3°
O26	C25	C24	H12	90.0°	118.3°
O26	C25	C24	C19	90.0°	25.2°
C25	O26	C20	C19	90.0°	19.3°
C25	O26	C20	C21	90.0°	161.2°
O26	C25	C24	H9	90.0°	92.9°
O26	C25	C24	H10	90.0°	143.4°
O26	C25	H11	H12	90.0°	123.3°
C24	C25	O26	C20	90.0°	27.9°
C25	C24	C19	H9	90.0°	118.2°
C25	C24	C19	H10	90.0°	118.2°
C25	C24	C19	C20	90.0°	15.1°
C25	C24	C19	C18	90.0°	164.4°
C25	C24	H9	H10	90.0°	123.8°
C24	C25	H11	H12	90.0°	123.3°
N6	C5	N4	N10	90.0°	179.9°
N6	C5	N4	C9	90.0°	180.0°
N6	C5	N10	C17	90.0°	0.1°
C5	N6	C1	H1	90.0°	179.8°
N6	C5	N10	H17	90.0°	179.9°
O26	C20	C19	C24	90.0°	1.4°
O26	C20	C19	C21	90.0°	179.6°
O26	C20	C19	C18	90.0°	178.9°
O26	C20	C21	C22	90.0°	179.0°
O26	C20	C21	H7	90.0°	0.9°
C20	O26	C25	H11	90.0°	146.2°
C20	O26	C25	H12	90.0°	90.4°
C24	C19	C20	C18	90.0°	179.6°
C24	C19	C20	C21	90.0°	179.0°
C24	C19	C18	C17	90.0°	0.9°
C24	C19	C18	C23	90.0°	178.8°
C19	C24	H9	H10	90.0°	123.7°
C19	C24	C25	H11	90.0°	143.6°
C19	C24	C25	H12	90.0°	93.1°
C5	N4	C9	N8	90.0°	180.0°
N4	C5	N10	C17	90.0°	180.0°
C5	N4	C9	H16	90.0°	0.1°
N4	C5	N10	H17	90.0°	0.0°
N4	C9	N8	H16	90.0°	179.9°
C9	N4	C5	N10	90.0°	0.1°
C5	N10	C17	H17	90.0°	180.0°
C5	N10	C17	C18	90.0°	180.0°
C5	N10	C17	H5	90.0°	60.0°
C5	N10	C17	H6	90.0°	60.0°
C19	C20	C21	C22	90.0°	0.4°
C20	C19	C18	C17	90.0°	179.6°
C20	C19	C18	C23	90.0°	0.7°
C19	C20	C21	H7	90.0°	179.6°
C20	C19	C24	H9	90.0°	103.0°
C20	C19	C24	H10	90.0°	133.4°
C21	C20	C19	C18	90.0°	0.6°
C20	C21	C22	H7	90.0°	179.9°
C20	C21	C22	C23	90.0°	0.3°
C20	C21	C22	H8	90.0°	180.0°
C19	C18	C17	N10	90.0°	89.7°
C19	C18	C17	C23	90.0°	179.7°
C19	C18	C23	C22	90.0°	0.6°
C19	C18	C23	F27	90.0°	179.7°
C19	C18	C17	H5	90.0°	30.3°
C19	C18	C17	H6	90.0°	150.3°
C18	C19	C24	H9	90.0°	77.4°
C18	C19	C24	H10	90.0°	46.2°
C21	C22	C23	C18	90.0°	0.4°
C21	C22	C23	H8	90.0°	179.7°
C21	C22	C23	F27	90.0°	179.9°
N10	C17	C18	H5	90.0°	120.0°
N10	C17	C18	H6	90.0°	120.1°
N10	C17	C18	C23	90.0°	90.0°
N10	C17	H5	H6	90.0°	120.0°
C17	C18	C23	C22	90.0°	179.7°
C17	C18	C23	F27	90.0°	0.0°
C18	C17	H5	H6	90.0°	120.0°
C18	C17	N10	H17	90.0°	0.1°
C18	C23	C22	F27	90.0°	179.7°
C23	C18	C17	H5	90.0°	150.0°
C23	C18	C17	H6	90.0°	30.0°
C18	C23	C22	H8	90.0°	179.9°
C23	C22	C21	H7	90.0°	179.8°
F27	C23	C22	H8	90.0°	0.2°
H2	C12	C13	H3	90.0°	0.1°
H3	C13	C14	H4	90.0°	0.1°
H5	C17	N10	H17	90.0°	120.0°
H6	C17	N10	H17	90.0°	120.0°
H7	C21	C22	H8	90.0°	0.0°
H9	C24	C25	H11	90.0°	25.4°
H9	C24	C25	H12	90.0°	148.8°
H10	C24	C25	H11	90.0°	98.2°
H10	C24	C25	H12	90.0°	25.1°
H13	C28	H14	H15	90.0°	120.0°

Release date:	2021-05-12
Definition date:	2020-01-08
Last modified:	2021-05-07
Release status:	REL
Processing site:	PDBJ