EXQ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C19	C17	sing	1.51Å	1.50Å
C17	C16	sing	1.38Å	1.43Å	Aromatic
C17	C18	doub	1.34Å	1.37Å	Aromatic
C16	C15	doub	1.35Å	1.37Å	Aromatic
C18	S1	sing	1.76Å	1.74Å	Aromatic
C15	S1	sing	1.76Å	1.74Å	Aromatic
C15	C12	sing	1.48Å	1.47Å
C11	C12	doub	1.40Å	1.41Å	Aromatic
C11	C10	sing	1.36Å	1.41Å	Aromatic
C12	C13	sing	1.39Å	1.41Å	Aromatic
C10	C9	doub	1.39Å	1.40Å	Aromatic
C13	C8	doub	1.39Å	1.40Å	Aromatic
C9	C8	sing	1.40Å	1.42Å	Aromatic
C9	C2	sing	1.47Å	1.43Å	Aromatic
C8	N1	sing	1.38Å	1.39Å	Aromatic
C2	C3	doub	1.39Å	1.41Å	Aromatic
C2	C1	sing	1.40Å	1.43Å	Aromatic
C3	C4	sing	1.38Å	1.41Å	Aromatic
N1	C1	sing	1.38Å	1.40Å	Aromatic
N1	C14	sing	1.47Å	1.45Å
C1	C6	doub	1.39Å	1.41Å	Aromatic
C14	C20	sing	1.53Å	1.53Å
C4	C7	sing	1.51Å	1.51Å
C4	C5	doub	1.39Å	1.42Å	Aromatic
C7	N2	sing	1.47Å	1.47Å
N2	C21	sing	1.47Å	1.48Å
C6	C5	sing	1.38Å	1.40Å	Aromatic
C3	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C6	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C13	H8	sing	1.08Å	1.08Å
C14	H9	sing	1.09Å	1.10Å
C14	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.08Å	1.08Å
C18	H12	sing	1.08Å	1.08Å
C19	H13	sing	1.09Å	1.10Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å
C20	H16	sing	1.09Å	1.10Å
C20	H17	sing	1.09Å	1.10Å
C20	H18	sing	1.09Å	1.10Å
N2	H19	sing	1.01Å	1.00Å
N2	H20	sing	1.01Å	1.00Å
C21	H21	sing	1.09Å	1.10Å
C21	H22	sing	1.09Å	1.10Å
C21	H23	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C19	C17	C16	123.5°	122.4°
C19	C17	C18	124.1°	122.5°
C17	C19	H13	109.5°	109.4°
C17	C19	H14	109.4°	109.4°
C17	C19	H15	109.5°	109.5°
C16	C17	C18	112.5°	115.1°
C17	C16	C15	113.2°	114.7°
C17	C16	H11	123.4°	122.7°
C17	C18	S1	111.7°	109.8°
C17	C18	H12	124.1°	125.1°
C16	C15	S1	111.1°	109.4°
C16	C15	C12	129.2°	125.3°
C15	C16	H11	123.4°	122.6°
C18	S1	C15	91.6°	91.0°
S1	C18	H12	124.1°	125.1°
S1	C15	C12	119.7°	125.3°
C15	C12	C11	119.9°	119.9°
C15	C12	C13	122.0°	119.9°
C12	C11	C10	122.2°	120.3°
C11	C12	C13	118.1°	120.2°
C12	C11	H7	118.9°	119.8°
C11	C10	C9	119.6°	120.1°
C11	C10	H6	120.2°	120.0°
C10	C11	H7	118.9°	119.9°
C12	C13	C8	120.0°	119.8°
C12	C13	H8	120.0°	120.1°
C10	C9	C8	118.5°	120.3°
C10	C9	C2	134.6°	133.3°
C9	C10	H6	120.2°	119.9°
C13	C8	C9	121.6°	119.4°
C13	C8	N1	128.8°	132.3°
C8	C13	H8	120.0°	120.1°
C8	C9	C2	106.9°	106.4°
C9	C8	N1	109.6°	108.4°
C9	C2	C3	134.1°	133.4°
C9	C2	C1	106.4°	106.5°
C8	N1	C1	107.6°	110.3°
C8	N1	C14	124.2°	124.9°
C3	C2	C1	119.5°	120.1°
C2	C3	C4	119.7°	119.7°
C2	C3	H1	120.1°	120.1°
C2	C1	N1	109.4°	108.4°
C2	C1	C6	120.7°	119.3°
C3	C4	C7	118.6°	119.8°
C3	C4	C5	120.6°	120.2°
C4	C3	H1	120.2°	120.1°
C1	N1	C14	128.1°	124.8°
N1	C1	C6	129.8°	132.3°
N1	C14	C20	111.2°	109.5°
N1	C14	H9	109.0°	109.5°
N1	C14	H10	109.0°	109.5°
C1	C6	C5	119.3°	120.0°
C1	C6	H3	120.3°	119.9°
C20	C14	H9	109.0°	109.5°
C20	C14	H10	109.0°	109.4°
C14	C20	H16	109.5°	109.5°
C14	C20	H17	109.4°	109.4°
C14	C20	H18	109.5°	109.4°
C7	C4	C5	120.8°	119.9°
C4	C7	N2	111.2°	109.5°
C4	C7	H4	109.0°	109.4°
C4	C7	H5	109.0°	109.5°
C4	C5	C6	120.2°	120.6°
C4	C5	H2	119.9°	119.7°
C7	N2	C21	113.6°	109.5°
N2	C7	H4	109.0°	109.5°
N2	C7	H5	109.0°	109.5°
C7	N2	H19	108.4°	109.5°
C7	N2	H20	108.4°	109.5°
C21	N2	H19	108.4°	109.4°
C21	N2	H20	108.4°	109.4°
N2	C21	H21	109.5°	109.5°
N2	C21	H22	109.5°	109.5°
N2	C21	H23	109.5°	109.5°
C6	C5	H2	119.9°	119.7°
C5	C6	H3	120.3°	120.0°
H4	C7	H5	109.5°	109.5°
H9	C14	H10	109.5°	109.5°
H13	C19	H14	109.5°	109.4°
H13	C19	H15	109.5°	109.5°
H14	C19	H15	109.5°	109.5°
H16	C20	H17	109.5°	109.5°
H16	C20	H18	109.4°	109.5°
H17	C20	H18	109.5°	109.5°
H19	N2	H20	109.5°	109.5°
H21	C21	H22	109.4°	109.4°
H21	C21	H23	109.5°	109.5°
H22	C21	H23	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C19	C17	C16	C18	179.7°	180.0°
C19	C17	C16	C15	179.8°	180.0°
C19	C17	C18	S1	179.9°	180.0°
C19	C17	C16	H11	0.3°	0.0°
C19	C17	C18	H12	0.1°	0.1°
C17	C19	H13	H14	120.0°	119.9°
C17	C19	H13	H15	120.0°	120.0°
C17	C19	H14	H15	120.0°	120.0°
C17	C16	C15	H11	180.0°	180.0°
C16	C17	C18	S1	0.2°	0.0°
C17	C16	C15	S1	0.6°	0.0°
C17	C16	C15	C12	179.4°	179.8°
C16	C17	C18	H12	179.8°	180.0°
C16	C17	C19	H13	89.8°	90.0°
C16	C17	C19	H14	150.1°	150.0°
C16	C17	C19	H15	30.2°	30.0°
C18	C17	C16	C15	0.5°	0.0°
C17	C18	S1	H12	180.0°	179.9°
C17	C18	S1	C15	0.2°	0.0°
C18	C17	C16	H11	179.5°	180.0°
C18	C17	C19	H13	89.9°	90.0°
C18	C17	C19	H14	30.2°	30.0°
C18	C17	C19	H15	150.1°	150.0°
C16	C15	S1	C18	0.5°	0.0°
C16	C15	S1	C12	178.9°	179.8°
C16	C15	C12	C11	9.1°	0.2°
C16	C15	C12	C13	171.9°	179.9°
C18	S1	C15	C12	179.3°	179.8°
S1	C15	C12	C11	169.6°	180.0°
S1	C15	C12	C13	9.4°	0.4°
S1	C15	C16	H11	179.3°	180.0°
C15	S1	C18	H12	179.8°	179.9°
C15	C12	C11	C13	179.1°	179.6°
C15	C12	C11	C10	179.4°	180.0°
C15	C12	C13	C8	179.9°	179.6°
C15	C12	C11	H7	0.6°	0.4°
C15	C12	C13	H8	0.1°	0.4°
C12	C15	C16	H11	0.6°	0.3°
C12	C11	C10	H7	180.0°	179.6°
C12	C11	C10	C9	0.4°	0.0°
C11	C12	C13	C8	1.1°	0.8°
C12	C11	C10	H6	179.5°	180.0°
C11	C12	C13	H8	178.9°	179.9°
C10	C11	C12	C13	0.3°	0.4°
C11	C10	C9	H6	180.0°	179.9°
C11	C10	C9	C8	0.4°	0.0°
C11	C10	C9	C2	179.8°	179.5°
C12	C13	C8	H8	180.0°	179.2°
C12	C13	C8	C9	1.1°	0.8°
C12	C13	C8	N1	179.4°	179.8°
C13	C12	C11	H7	179.7°	180.0°
C10	C9	C8	C13	0.4°	0.4°
C10	C9	C8	C2	179.9°	179.6°
C10	C9	C8	N1	179.9°	179.9°
C10	C9	C2	C3	0.1°	0.2°
C10	C9	C2	C1	180.0°	179.8°
C9	C10	C11	H7	179.6°	179.6°
C13	C8	C9	N1	179.6°	179.5°
C13	C8	C9	C2	179.5°	180.0°
C13	C8	N1	C1	179.6°	179.9°
C13	C8	N1	C14	0.3°	0.4°
C8	C9	C2	C3	179.7°	179.7°
C8	C9	C2	C1	0.2°	0.3°
C9	C8	N1	C1	0.1°	0.5°
C9	C8	N1	C14	179.8°	179.9°
C8	C9	C10	H6	179.6°	180.0°
C9	C8	C13	H8	178.9°	180.0°
C2	C9	C8	N1	0.1°	0.5°
C9	C2	C3	C1	179.9°	180.0°
C9	C2	C3	C4	179.8°	180.0°
C9	C2	C1	N1	0.2°	0.0°
C9	C2	C1	C6	179.7°	180.0°
C9	C2	C3	H1	0.2°	0.0°
C2	C9	C10	H6	0.3°	0.5°
C8	N1	C1	C2	0.2°	0.3°
C8	N1	C1	C14	179.9°	179.7°
C8	N1	C1	C6	179.6°	179.7°
C8	N1	C14	C20	96.6°	90.3°
N1	C8	C13	H8	0.6°	0.6°
C8	N1	C14	H9	143.1°	29.6°
C8	N1	C14	H10	23.7°	149.7°
C2	C3	C4	H1	180.0°	180.0°
C3	C2	C1	N1	179.7°	180.0°
C3	C2	C1	C6	0.2°	0.0°
C2	C3	C4	C7	179.6°	180.0°
C2	C3	C4	C5	1.3°	0.0°
C1	C2	C3	C4	0.3°	0.0°
C2	C1	N1	C6	179.4°	180.0°
C2	C1	N1	C14	179.7°	180.0°
C2	C1	C6	C5	0.3°	0.0°
C1	C2	C3	H1	179.7°	180.0°
C2	C1	C6	H3	179.7°	180.0°
C3	C4	C7	C5	178.3°	180.0°
C3	C4	C7	N2	85.5°	90.0°
C3	C4	C5	C6	1.8°	0.0°
C3	C4	C5	H2	178.2°	180.0°
C3	C4	C7	H4	154.3°	150.0°
C3	C4	C7	H5	34.8°	30.0°
C1	N1	C14	C20	83.3°	90.1°
N1	C1	C6	C5	179.1°	180.0°
N1	C1	C6	H3	0.9°	0.0°
C1	N1	C14	H9	37.0°	150.0°
C1	N1	C14	H10	156.5°	29.9°
C14	N1	C1	C6	0.3°	0.1°
N1	C14	C20	H9	120.2°	120.0°
N1	C14	C20	H10	120.3°	120.1°
N1	C14	H9	H10	119.2°	120.1°
N1	C14	C20	H16	180.0°	60.0°
N1	C14	C20	H17	60.0°	59.9°
N1	C14	C20	H18	60.0°	179.9°
C1	C6	C5	C4	1.3°	0.0°
C1	C6	C5	H3	180.0°	180.0°
C1	C6	C5	H2	178.7°	180.0°
C20	C14	H9	H10	119.2°	119.9°
C14	C20	H16	H17	120.0°	119.9°
C14	C20	H16	H18	120.0°	120.0°
C14	C20	H17	H18	120.0°	119.9°
C4	C7	N2	H4	120.2°	119.9°
C4	C7	N2	H5	120.2°	120.0°
C4	C7	N2	C21	177.8°	180.0°
C7	C4	C5	C6	179.9°	180.0°
C7	C4	C3	H1	0.4°	0.0°
C7	C4	C5	H2	0.1°	0.0°
C4	C7	H4	H5	119.2°	120.0°
C4	C7	N2	H19	61.6°	60.0°
C4	C7	N2	H20	57.2°	60.0°
C5	C4	C7	N2	96.2°	90.0°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	H1	178.7°	180.0°
C4	C5	C6	H3	178.7°	180.0°
C5	C4	C7	H4	24.0°	30.0°
C5	C4	C7	H5	143.5°	150.0°
C7	N2	C21	H19	120.6°	120.0°
C7	N2	C21	H20	120.6°	120.0°
N2	C7	H4	H5	119.2°	120.0°
C7	N2	H19	H20	118.1°	120.1°
C7	N2	C21	H21	180.0°	60.0°
C7	N2	C21	H22	60.0°	60.0°
C7	N2	C21	H23	60.0°	180.0°
C21	N2	C7	H4	57.5°	60.0°
C21	N2	C7	H5	62.0°	60.0°
C21	N2	H19	H20	118.1°	119.9°
N2	C21	H21	H22	120.0°	120.0°
N2	C21	H21	H23	120.0°	120.0°
N2	C21	H22	H23	120.0°	120.0°
H2	C5	C6	H3	1.3°	0.1°
H4	C7	N2	H19	178.1°	180.0°
H4	C7	N2	H20	63.1°	59.9°
H5	C7	N2	H19	58.6°	60.0°
H5	C7	N2	H20	177.4°	179.9°
H6	C10	C11	H7	0.5°	0.3°
H9	C14	C20	H16	59.8°	180.0°
H9	C14	C20	H17	179.8°	60.0°
H9	C14	C20	H18	60.2°	60.0°
H10	C14	C20	H16	59.7°	60.1°
H10	C14	C20	H17	60.3°	180.0°
H10	C14	C20	H18	179.7°	60.0°
H13	C19	H14	H15	120.0°	120.1°
H16	C20	H17	H18	120.0°	120.1°
H19	N2	C21	H21	59.4°	180.0°
H19	N2	C21	H22	179.4°	60.1°
H19	N2	C21	H23	60.6°	60.0°
H20	N2	C21	H21	59.4°	60.0°
H20	N2	C21	H22	60.6°	179.9°
H20	N2	C21	H23	179.4°	60.0°
H21	C21	H22	H23	120.0°	120.0°

Release date:	2019-05-22
Definition date:	2018-05-03
Last modified:	2019-05-17
Release status:	REL
Processing site:	RCSB
Derived from:	6GGF