JGW

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C16	sing	1.51Å	1.52Å
C15	C12	sing	1.51Å	1.53Å
C16	C17	doub	1.38Å	1.40Å	Aromatic
C16	C21	sing	1.38Å	1.40Å	Aromatic
C17	C18	sing	1.38Å	1.39Å	Aromatic
C13	C12	doub	1.38Å	1.40Å	Aromatic
C13	C14	sing	1.38Å	1.41Å	Aromatic
C21	C20	doub	1.38Å	1.40Å	Aromatic
C18	C19	doub	1.39Å	1.40Å	Aromatic
C12	C11	sing	1.38Å	1.41Å	Aromatic
C20	C19	sing	1.39Å	1.41Å	Aromatic
C19	O1	sing	1.36Å	1.38Å
C14	C9	doub	1.38Å	1.41Å	Aromatic
O1	C22	sing	1.43Å	1.45Å
C11	C10	doub	1.38Å	1.40Å	Aromatic
F1	C22	sing	1.40Å	1.32Å
C22	F	sing	1.40Å	1.32Å
C22	F2	sing	1.40Å	1.33Å
C9	C10	sing	1.38Å	1.39Å	Aromatic
C9	C8	sing	1.51Å	1.50Å
C23	C7	sing	1.51Å	1.51Å
C8	C7	sing	1.51Å	1.51Å
C8	C6	sing	1.52Å	1.49Å
C7	N	doub	1.28Å	1.35Å
O	C6	doub	1.21Å	1.25Å
C6	C5	sing	1.47Å	1.48Å
N	C4	sing	1.36Å	1.35Å
C5	C4	doub	1.41Å	1.50Å	Aromatic
C5	C	sing	1.39Å	1.40Å	Aromatic
C4	C3	sing	1.39Å	1.40Å	Aromatic
C	C1	doub	1.38Å	1.39Å	Aromatic
C3	C2	doub	1.38Å	1.40Å	Aromatic
C1	C2	sing	1.39Å	1.40Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C1	H2	sing	1.08Å	1.08Å
C15	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C20	H5	sing	1.08Å	1.08Å
C21	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C17	H8	sing	1.08Å	1.08Å
C11	H9	sing	1.08Å	1.08Å
C10	H10	sing	1.08Å	1.08Å
C13	H11	sing	1.08Å	1.08Å
C14	H12	sing	1.08Å	1.08Å
C8	H13	sing	1.09Å	1.10Å
C	H14	sing	1.08Å	1.08Å
C23	H15	sing	1.09Å	1.10Å
C23	H16	sing	1.09Å	1.10Å
C23	H17	sing	1.09Å	1.10Å
C3	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C15	C12	104.9°	109.5°
C15	C16	C17	118.1°	119.9°
C15	C16	C21	121.8°	119.9°
C16	C15	H3	110.6°	109.5°
C16	C15	H4	110.6°	109.5°
C15	C12	C13	120.9°	120.0°
C15	C12	C11	120.9°	120.0°
C12	C15	H3	110.6°	109.5°
C12	C15	H4	110.6°	109.5°
C17	C16	C21	120.1°	120.1°
C16	C17	C18	120.6°	120.1°
C16	C17	H8	119.7°	120.0°
C16	C21	C20	119.0°	120.1°
C16	C21	H6	120.5°	120.0°
C17	C18	C19	120.0°	119.9°
C17	C18	H7	120.0°	120.0°
C18	C17	H8	119.7°	120.0°
C12	C13	C14	119.3°	120.0°
C13	C12	C11	118.2°	120.0°
C12	C13	H11	120.3°	120.0°
C13	C14	C9	121.8°	120.0°
C14	C13	H11	120.4°	120.0°
C13	C14	H12	119.1°	120.0°
C21	C20	C19	121.0°	119.9°
C21	C20	H5	119.5°	120.0°
C20	C21	H6	120.5°	119.9°
C18	C19	C20	119.4°	119.9°
C18	C19	O1	119.2°	120.0°
C19	C18	H7	120.0°	120.1°
C12	C11	C10	122.6°	120.0°
C12	C11	H9	118.7°	120.0°
C20	C19	O1	121.5°	120.1°
C19	C20	H5	119.5°	120.0°
C19	O1	C22	122.3°	117.0°
C14	C9	C10	119.1°	120.0°
C14	C9	C8	119.6°	120.0°
C9	C14	H12	119.1°	120.0°
O1	C22	F1	109.8°	109.5°
O1	C22	F	109.5°	109.5°
O1	C22	F2	112.4°	109.5°
C11	C10	C9	119.0°	120.0°
C10	C11	H9	118.7°	120.0°
C11	C10	H10	120.5°	120.0°
F1	C22	F	108.6°	109.5°
F1	C22	F2	108.0°	109.5°
F	C22	F2	108.4°	109.4°
C10	C9	C8	121.3°	120.0°
C9	C10	H10	120.5°	120.0°
C9	C8	C7	123.0°	109.6°
C9	C8	C6	119.2°	109.6°
C9	C8	H13	90.3°	109.7°
C23	C7	C8	122.6°	118.6°
C23	C7	N	116.2°	118.5°
C7	C23	H15	109.5°	109.5°
C7	C23	H16	109.5°	109.5°
C7	C23	H17	109.5°	109.5°
C7	C8	C6	117.7°	108.6°
C8	C7	N	121.2°	122.9°
C7	C8	H13	90.3°	109.6°
C8	C6	O	122.7°	121.9°
C8	C6	C5	117.8°	116.1°
C6	C8	H13	90.2°	109.8°
C7	N	C4	123.9°	123.8°
O	C6	C5	119.5°	122.0°
C6	C5	C4	118.1°	117.7°
C6	C5	C	121.3°	121.9°
N	C4	C5	121.3°	119.6°
N	C4	C3	120.4°	121.4°
C4	C5	C	120.6°	120.4°
C5	C4	C3	118.2°	119.0°
C5	C	C1	118.4°	119.5°
C5	C	H14	120.8°	120.2°
C4	C3	C2	119.1°	119.9°
C4	C3	H18	120.5°	120.1°
C	C1	C2	121.3°	120.4°
C	C1	H2	119.3°	119.8°
C1	C	H14	120.8°	120.3°
C3	C2	C1	122.3°	120.9°
C3	C2	H1	118.9°	119.6°
C2	C3	H18	120.4°	120.1°
C1	C2	H1	118.8°	119.6°
C2	C1	H2	119.4°	119.8°
H3	C15	H4	109.5°	109.5°
H15	C23	H16	109.5°	109.4°
H15	C23	H17	109.4°	109.5°
H16	C23	H17	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C15	C12	H3	119.3°	120.0°
C16	C15	C12	H4	119.3°	120.0°
C15	C16	C17	C21	177.3°	179.7°
C15	C16	C17	C18	177.7°	180.0°
C16	C15	C12	C13	138.1°	89.5°
C15	C16	C21	C20	177.8°	180.0°
C16	C15	C12	C11	40.6°	90.0°
C16	C15	H3	H4	122.1°	120.0°
C15	C16	C21	H6	2.2°	0.1°
C15	C16	C17	H8	2.3°	0.0°
C12	C15	C16	C17	55.9°	90.0°
C12	C15	C16	C21	121.4°	89.7°
C15	C12	C13	C11	178.7°	179.5°
C15	C12	C13	C14	179.0°	179.7°
C15	C12	C11	C10	178.7°	180.0°
C12	C15	H3	H4	122.1°	120.0°
C15	C12	C11	H9	1.3°	0.5°
C15	C12	C13	H11	1.0°	0.5°
C16	C17	C18	H8	180.0°	179.9°
C17	C16	C21	C20	0.6°	0.3°
C16	C17	C18	C19	0.2°	0.0°
C17	C16	C15	H3	175.2°	30.0°
C17	C16	C15	H4	63.3°	150.0°
C17	C16	C21	H6	179.4°	179.8°
C16	C17	C18	H7	179.8°	179.7°
C21	C16	C17	C18	0.4°	0.3°
C16	C21	C20	H6	180.0°	180.0°
C16	C21	C20	C19	0.3°	0.0°
C21	C16	C15	H3	2.1°	150.3°
C21	C16	C15	H4	119.4°	30.3°
C16	C21	C20	H5	179.7°	179.7°
C21	C16	C17	H8	179.7°	179.7°
C17	C18	C19	H7	180.0°	179.7°
C17	C18	C19	C20	0.5°	0.3°
C17	C18	C19	O1	179.9°	179.8°
C12	C13	C14	H11	180.0°	179.2°
C12	C13	C14	C9	0.5°	0.5°
C13	C12	C11	C10	0.0°	0.5°
C13	C12	C15	H3	102.6°	30.5°
C13	C12	C15	H4	18.8°	150.5°
C13	C12	C11	H9	180.0°	180.0°
C12	C13	C14	H12	179.5°	179.5°
C14	C13	C12	C11	0.3°	0.8°
C13	C14	C9	H12	180.0°	180.0°
C13	C14	C9	C10	0.4°	0.0°
C13	C14	C9	C8	179.9°	179.7°
C21	C20	C19	C18	0.2°	0.3°
C21	C20	C19	H5	180.0°	179.8°
C21	C20	C19	O1	179.6°	179.8°
C18	C19	C20	O1	179.4°	180.0°
C18	C19	O1	C22	62.0°	0.0°
C18	C19	C20	H5	179.8°	180.0°
C19	C18	C17	H8	179.8°	180.0°
C12	C11	C10	H9	180.0°	179.4°
C12	C11	C10	C9	0.1°	0.0°
C11	C12	C15	H3	78.7°	150.0°
C11	C12	C15	H4	159.8°	30.0°
C12	C11	C10	H10	179.9°	180.0°
C11	C12	C13	H11	179.7°	180.0°
C20	C19	O1	C22	117.5°	180.0°
C19	C20	C21	H6	179.7°	180.0°
C20	C19	C18	H7	179.5°	180.0°
C19	O1	C22	F1	92.3°	60.0°
C19	O1	C22	F	148.5°	60.0°
C19	O1	C22	F2	28.0°	180.0°
O1	C19	C20	H5	0.4°	0.0°
O1	C19	C18	H7	0.1°	0.0°
C14	C9	C10	C11	0.1°	0.3°
C14	C9	C10	C8	179.5°	179.7°
C14	C9	C8	C7	92.1°	59.7°
C14	C9	C8	C6	87.0°	59.4°
C14	C9	C10	H10	179.9°	179.7°
C9	C14	C13	H11	179.5°	179.7°
C14	C9	C8	H13	177.5°	180.0°
O1	C22	F1	F	119.7°	120.1°
O1	C22	F1	F2	122.9°	120.0°
O1	C22	F	F2	123.0°	120.0°
C11	C10	C9	H10	180.0°	180.0°
C11	C10	C9	C8	179.6°	180.0°
F1	C22	F	F2	117.1°	120.0°
C10	C9	C8	C7	88.5°	120.0°
C10	C9	C8	C6	92.5°	120.9°
C9	C10	C11	H9	179.9°	179.4°
C10	C9	C14	H12	179.6°	179.9°
C10	C9	C8	H13	2.0°	0.4°
C9	C8	C7	C23	1.0°	87.8°
C9	C8	C7	C6	179.1°	119.7°
C9	C8	C7	H13	90.5°	120.4°
C9	C8	C6	H13	90.5°	120.5°
C9	C8	C7	N	179.1°	92.6°
C9	C8	C6	O	0.6°	98.0°
C9	C8	C6	C5	178.9°	81.9°
C8	C9	C10	H10	0.4°	0.0°
C8	C9	C14	H12	0.1°	0.2°
C23	C7	C8	N	180.0°	179.7°
C23	C7	C8	C6	180.0°	152.5°
C23	C7	N	C4	179.8°	177.9°
C23	C7	C8	H13	89.6°	32.6°
C7	C23	H15	H16	120.0°	120.0°
C7	C23	H15	H17	120.0°	120.1°
C7	C23	H16	H17	120.0°	120.1°
C7	C8	C6	H13	90.4°	119.8°
C7	C8	C6	O	179.7°	142.2°
C7	C8	C6	C5	0.2°	37.8°
C8	C7	N	C4	0.2°	1.8°
C8	C7	C23	H15	180.0°	179.7°
C8	C7	C23	H16	60.0°	60.3°
C8	C7	C23	H17	60.0°	59.7°
C6	C8	C7	N	0.0°	27.2°
C8	C6	O	C5	179.5°	180.0°
C8	C6	C5	C4	0.3°	26.5°
C8	C6	C5	C	179.8°	153.5°
C7	N	C4	C5	0.1°	13.8°
C7	N	C4	C3	180.0°	167.1°
N	C7	C8	H13	90.4°	147.1°
N	C7	C23	H15	0.0°	0.1°
N	C7	C23	H16	120.0°	120.0°
N	C7	C23	H17	120.0°	120.0°
O	C6	C5	C4	179.8°	153.5°
O	C6	C5	C	0.3°	26.4°
O	C6	C8	H13	89.8°	22.5°
C6	C5	C4	N	0.2°	0.3°
C6	C5	C4	C	179.9°	179.9°
C6	C5	C4	C3	179.7°	179.5°
C6	C5	C	C1	179.5°	179.6°
C5	C6	C8	H13	90.7°	157.6°
C6	C5	C	H14	0.5°	0.3°
N	C4	C5	C3	179.9°	179.1°
N	C4	C5	C	180.0°	179.6°
N	C4	C3	C2	179.9°	179.4°
N	C4	C3	H18	0.1°	0.6°
C4	C5	C	C1	0.4°	0.3°
C5	C4	C3	C2	0.2°	0.3°
C4	C5	C	H14	179.6°	179.8°
C5	C4	C3	H18	179.8°	179.7°
C	C5	C4	C3	0.2°	0.5°
C5	C	C1	H14	180.0°	180.0°
C5	C	C1	C2	0.7°	0.1°
C5	C	C1	H2	179.3°	180.0°
C4	C3	C2	H18	180.0°	180.0°
C4	C3	C2	C1	0.5°	0.0°
C4	C3	C2	H1	179.5°	180.0°
C	C1	C2	C3	0.8°	0.2°
C	C1	C2	H2	180.0°	180.0°
C	C1	C2	H1	179.2°	179.9°
C3	C2	C1	H1	180.0°	179.9°
C3	C2	C1	H2	179.2°	179.8°
C2	C1	C	H14	179.3°	179.9°
C1	C2	C3	H18	179.5°	179.9°
H1	C2	C1	H2	0.8°	0.1°
H1	C2	C3	H18	0.5°	0.0°
H2	C1	C	H14	0.7°	0.1°
H5	C20	C21	H6	0.3°	0.2°
H7	C18	C17	H8	0.2°	0.3°
H9	C11	C10	H10	0.1°	0.6°
H11	C13	C14	H12	0.5°	0.3°
H15	C23	H16	H17	120.0°	119.9°

Release date:	2021-06-30
Definition date:	2019-02-25
Last modified:	2021-06-25
Release status:	REL
Processing site:	RCSB
Derived from:	6QTE