EJE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N19	C7	sing	1.47Å	1.49Å
C7	C4	sing	1.51Å	1.50Å
C4	C3	doub	1.38Å	1.39Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.38Å	1.39Å	Aromatic
C2	C27	sing	1.51Å	1.51Å
C2	C1	doub	1.40Å	1.41Å	Aromatic
C6	C1	sing	1.40Å	1.41Å	Aromatic
C6	C18	sing	1.51Å	1.51Å
C1	C8	sing	1.48Å	1.49Å
C8	N11	sing	1.34Å	1.39Å	Aromatic
C8	C10	doub	1.39Å	1.38Å	Aromatic
N11	C12	doub	1.30Å	1.32Å	Aromatic
C10	C14	sing	1.47Å	1.48Å
C10	N9	sing	1.38Å	1.42Å	Aromatic
C16	C14	doub	1.40Å	1.38Å	Aromatic
C16	C17	sing	1.39Å	1.39Å	Aromatic
C14	C21	sing	1.46Å	1.43Å	Aromatic
C17	N15	doub	1.31Å	1.32Å	Aromatic
C22	C21	doub	1.40Å	1.42Å	Aromatic
C22	C23	sing	1.36Å	1.37Å	Aromatic
C21	C20	sing	1.42Å	1.42Å	Aromatic
N15	C20	sing	1.34Å	1.38Å	Aromatic
C20	C25	doub	1.40Å	1.41Å	Aromatic
C23	C24	doub	1.39Å	1.38Å	Aromatic
C25	C24	sing	1.36Å	1.36Å	Aromatic
C24	F26	sing	1.35Å	1.36Å
C12	N9	sing	1.35Å	1.35Å	Aromatic
N9	C13	sing	1.46Å	1.46Å
C5	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.09Å	1.10Å
C7	H3	sing	1.09Å	1.10Å
C13	H4	sing	1.09Å	1.10Å
C13	H5	sing	1.09Å	1.10Å
C13	H6	sing	1.09Å	1.10Å
C17	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C18	H11	sing	1.09Å	1.10Å
C18	H12	sing	1.09Å	1.10Å
C18	H13	sing	1.09Å	1.10Å
C23	H14	sing	1.08Å	1.08Å
C25	H15	sing	1.08Å	1.08Å
C27	H16	sing	1.09Å	1.10Å
C27	H17	sing	1.09Å	1.10Å
C27	H18	sing	1.09Å	1.10Å
C3	H19	sing	1.08Å	1.08Å
N19	H20	sing	1.01Å	1.00Å
N19	H21	sing	1.01Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
N19	C7	C4	112.8°	109.5°
N19	C7	H2	108.6°	109.5°
N19	C7	H3	108.6°	109.4°
C7	N19	H20	109.5°	111.0°
C7	N19	H21	109.5°	111.0°
C7	C4	C3	121.1°	119.9°
C7	C4	C5	120.7°	119.9°
C4	C7	H2	108.7°	109.5°
C4	C7	H3	108.6°	109.5°
C3	C4	C5	118.1°	120.2°
C4	C3	C2	122.3°	120.2°
C4	C3	H19	118.9°	119.9°
C4	C5	C6	122.3°	120.2°
C4	C5	H1	118.9°	119.9°
C3	C2	C27	118.5°	120.1°
C3	C2	C1	118.4°	119.8°
C2	C3	H19	118.8°	119.9°
C5	C6	C1	118.5°	119.8°
C5	C6	C18	118.6°	120.1°
C6	C5	H1	118.8°	119.9°
C27	C2	C1	123.1°	120.1°
C2	C27	H16	109.5°	109.5°
C2	C27	H17	109.5°	109.5°
C2	C27	H18	109.4°	109.5°
C2	C1	C6	120.3°	119.8°
C2	C1	C8	120.0°	120.1°
C1	C6	C18	122.8°	120.1°
C6	C1	C8	119.7°	120.1°
C6	C18	H11	109.5°	109.5°
C6	C18	H12	109.5°	109.5°
C6	C18	H13	109.4°	109.4°
C1	C8	N11	119.7°	126.4°
C1	C8	C10	130.4°	126.3°
N11	C8	C10	109.9°	107.3°
C8	N11	C12	105.5°	109.6°
C8	C10	C14	131.0°	126.9°
C8	C10	N9	105.4°	106.1°
N11	C12	N9	113.3°	109.6°
N11	C12	H9	123.4°	125.2°
C14	C10	N9	123.6°	126.9°
C10	C14	C16	118.3°	121.5°
C10	C14	C21	122.4°	121.4°
C10	N9	C12	105.9°	107.3°
C10	N9	C13	128.1°	126.4°
C14	C16	C17	119.1°	119.5°
C16	C14	C21	119.3°	117.1°
C14	C16	H10	120.4°	120.2°
C16	C17	N15	124.7°	122.6°
C16	C17	H7	117.7°	118.7°
C17	C16	H10	120.4°	120.3°
C14	C21	C22	124.9°	121.6°
C14	C21	C20	116.7°	118.4°
C17	N15	C20	117.3°	122.4°
N15	C17	H7	117.6°	118.7°
C21	C22	C23	120.9°	119.6°
C22	C21	C20	118.5°	119.9°
C21	C22	H8	119.5°	120.2°
C22	C23	C24	119.0°	120.8°
C23	C22	H8	119.5°	120.2°
C22	C23	H14	120.5°	119.6°
C21	C20	N15	122.8°	119.8°
C21	C20	C25	119.2°	119.0°
N15	C20	C25	118.0°	121.1°
C20	C25	C24	118.9°	119.7°
C20	C25	H15	120.5°	120.2°
C23	C24	C25	123.4°	121.0°
C23	C24	F26	117.8°	119.5°
C24	C23	H14	120.5°	119.6°
C25	C24	F26	118.7°	119.5°
C24	C25	H15	120.5°	120.2°
C12	N9	C13	126.0°	126.3°
N9	C12	H9	123.4°	125.2°
N9	C13	H4	109.5°	109.5°
N9	C13	H5	109.5°	109.5°
N9	C13	H6	109.5°	109.5°
H2	C7	H3	109.5°	109.4°
H4	C13	H5	109.4°	109.5°
H4	C13	H6	109.5°	109.4°
H5	C13	H6	109.5°	109.5°
H11	C18	H12	109.4°	109.5°
H11	C18	H13	109.5°	109.5°
H12	C18	H13	109.5°	109.5°
H16	C27	H17	109.5°	109.5°
H16	C27	H18	109.5°	109.4°
H17	C27	H18	109.4°	109.5°
H20	N19	H21	109.5°	111.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N19	C7	C4	H2	120.5°	120.1°
N19	C7	C4	H3	120.5°	120.0°
N19	C7	C4	C3	44.2°	90.0°
N19	C7	C4	C5	137.4°	90.3°
N19	C7	H2	H3	118.5°	120.0°
C7	N19	H20	H21	120.0°	124.0°
C7	C4	C3	C5	178.4°	179.8°
C7	C4	C3	C2	178.2°	179.7°
C7	C4	C5	C6	179.8°	179.7°
C7	C4	C5	H1	0.2°	0.2°
C4	C7	H2	H3	118.5°	120.0°
C7	C4	C3	H19	1.8°	0.2°
C4	C7	N19	H20	180.0°	180.0°
C4	C7	N19	H21	60.0°	56.0°
C4	C3	C2	H19	180.0°	180.0°
C3	C4	C5	C6	1.4°	0.0°
C4	C3	C2	C27	179.3°	180.0°
C4	C3	C2	C1	1.7°	0.0°
C3	C4	C5	H1	178.6°	179.9°
C3	C4	C7	H2	164.7°	149.9°
C3	C4	C7	H3	76.3°	30.0°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C6	H1	180.0°	179.9°
C4	C5	C6	C1	1.4°	0.0°
C4	C5	C6	C18	179.0°	180.0°
C5	C4	C7	H2	16.9°	29.8°
C5	C4	C7	H3	102.1°	149.8°
C5	C4	C3	H19	179.8°	180.0°
C3	C2	C27	C1	177.5°	180.0°
C3	C2	C1	C6	1.7°	0.0°
C3	C2	C1	C8	179.3°	180.0°
C3	C2	C27	H16	88.8°	95.5°
C3	C2	C27	H17	151.1°	24.6°
C3	C2	C27	H18	31.2°	144.6°
C5	C6	C1	C2	0.2°	0.0°
C5	C6	C1	C18	179.7°	180.0°
C5	C6	C1	C8	177.9°	180.0°
C5	C6	C18	H11	89.9°	88.3°
C5	C6	C18	H12	150.1°	151.7°
C5	C6	C18	H13	30.2°	31.7°
C27	C2	C1	C6	179.2°	180.0°
C27	C2	C1	C8	3.2°	0.0°
C2	C27	H16	H17	120.0°	120.0°
C2	C27	H16	H18	120.0°	120.0°
C2	C27	H17	H18	119.9°	120.0°
C27	C2	C3	H19	0.7°	0.0°
C2	C1	C6	C8	177.7°	180.0°
C2	C1	C6	C18	179.5°	180.0°
C2	C1	C8	N11	109.8°	81.1°
C2	C1	C8	C10	69.7°	99.2°
C1	C2	C27	H16	88.7°	84.5°
C1	C2	C27	H17	31.4°	155.4°
C1	C2	C27	H18	151.4°	35.4°
C1	C2	C3	H19	178.3°	180.0°
C6	C1	C8	N11	67.8°	98.9°
C6	C1	C8	C10	112.6°	80.8°
C1	C6	C5	H1	178.6°	179.9°
C1	C6	C18	H11	89.8°	91.7°
C1	C6	C18	H12	30.2°	28.3°
C1	C6	C18	H13	150.2°	148.3°
C18	C6	C1	C8	1.8°	0.0°
C18	C6	C5	H1	1.1°	0.1°
C6	C18	H11	H12	120.0°	120.0°
C6	C18	H11	H13	120.0°	120.0°
C6	C18	H12	H13	120.0°	119.9°
C1	C8	N11	C10	179.7°	179.7°
C1	C8	N11	C12	179.2°	179.8°
C1	C8	C10	C14	1.2°	0.3°
C1	C8	C10	N9	179.9°	179.7°
N11	C8	C10	C14	179.2°	180.0°
N11	C8	C10	N9	0.3°	0.0°
C8	N11	C12	N9	1.6°	0.1°
C8	N11	C12	H9	178.4°	179.9°
C10	C8	N11	C12	1.1°	0.0°
C8	C10	C14	N9	178.7°	180.0°
C8	C10	C14	C16	66.7°	83.4°
C8	C10	C14	C21	115.0°	95.8°
C8	C10	N9	C12	0.6°	0.0°
C8	C10	N9	C13	178.8°	180.0°
N11	C12	N9	C10	1.4°	0.1°
N11	C12	N9	H9	180.0°	179.9°
N11	C12	N9	C13	179.7°	180.0°
C10	C14	C16	C21	178.4°	179.2°
C10	C14	C16	C17	176.7°	179.8°
C10	C14	C21	C22	3.0°	0.5°
C10	C14	C21	C20	178.7°	180.0°
C14	C10	N9	C12	178.3°	180.0°
C14	C10	N9	C13	0.1°	0.1°
C10	C14	C16	H10	3.3°	0.2°
N9	C10	C14	C16	112.0°	96.6°
N9	C10	C14	C21	66.3°	84.2°
C10	N9	C12	C13	178.3°	179.9°
C10	N9	C13	H4	180.0°	89.9°
C10	N9	C13	H5	60.0°	150.0°
C10	N9	C13	H6	60.0°	30.0°
C10	N9	C12	H9	178.6°	179.9°
C14	C16	C17	H10	180.0°	180.0°
C14	C16	C17	N15	3.4°	0.1°
C16	C14	C21	C22	178.6°	179.7°
C16	C14	C21	C20	0.3°	0.8°
C14	C16	C17	H7	176.6°	179.8°
C17	C16	C14	C21	1.7°	0.5°
C16	C17	N15	H7	180.0°	179.8°
C16	C17	N15	C20	2.7°	0.2°
C14	C21	C22	C20	178.3°	179.5°
C14	C21	C22	C23	179.1°	179.5°
C14	C21	C20	N15	1.0°	0.5°
C14	C21	C20	C25	179.2°	179.5°
C14	C21	C22	H8	0.9°	0.5°
C21	C14	C16	H10	178.3°	179.5°
C17	N15	C20	C21	0.4°	0.0°
C17	N15	C20	C25	179.3°	180.0°
N15	C17	C16	H10	176.6°	179.9°
C21	C22	C23	H8	180.0°	180.0°
C22	C21	C20	N15	179.4°	179.9°
C22	C21	C20	C25	0.8°	0.0°
C21	C22	C23	C24	3.5°	0.0°
C21	C22	C23	H14	176.5°	180.0°
C23	C22	C21	C20	2.6°	0.0°
C22	C23	C24	H14	180.0°	180.0°
C22	C23	C24	C25	2.6°	0.1°
C22	C23	C24	F26	179.0°	180.0°
C21	C20	N15	C25	179.7°	180.0°
C21	C20	C25	C24	0.0°	0.1°
C20	C21	C22	H8	177.4°	180.0°
C21	C20	C25	H15	179.9°	180.0°
N15	C20	C25	C24	179.7°	179.9°
C20	N15	C17	H7	177.3°	180.0°
N15	C20	C25	H15	0.3°	0.1°
C20	C25	C24	C23	0.8°	0.1°
C20	C25	C24	H15	180.0°	180.0°
C20	C25	C24	F26	177.2°	180.0°
C23	C24	C25	F26	176.3°	179.9°
C24	C23	C22	H8	176.5°	180.0°
C23	C24	C25	H15	179.2°	179.9°
C25	C24	C23	H14	177.4°	180.0°
F26	C24	C23	H14	1.0°	0.0°
F26	C24	C25	H15	2.9°	0.0°
C12	N9	C13	H4	2.1°	89.9°
C12	N9	C13	H5	122.1°	30.1°
C12	N9	C13	H6	117.9°	150.1°
N9	C13	H4	H5	120.0°	120.0°
N9	C13	H4	H6	120.0°	120.0°
N9	C13	H5	H6	120.0°	120.0°
C13	N9	C12	H9	0.3°	0.1°
H2	C7	N19	H20	59.5°	59.9°
H2	C7	N19	H21	60.5°	176.1°
H3	C7	N19	H20	59.5°	60.0°
H3	C7	N19	H21	179.5°	64.0°
H4	C13	H5	H6	120.0°	120.0°
H7	C17	C16	H10	3.4°	0.2°
H8	C22	C23	H14	3.5°	0.0°
H11	C18	H12	H13	120.0°	120.0°
H16	C27	H17	H18	120.0°	120.0°

Release date:	2019-06-26
Definition date:	2018-03-23
Last modified:	2019-06-21
Release status:	REL
Processing site:	RCSB
Derived from:	6G2O