JLR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	doub	1.36Å	1.38Å
C1	C6	sing	1.42Å	1.42Å
C2	N3	sing	1.35Å	1.36Å
N3	N4	sing	1.28Å	1.29Å
N3	C15	sing	1.40Å	1.44Å
N4	C5	doub	1.32Å	1.32Å
C5	C6	sing	1.47Å	1.49Å
C5	C8	sing	1.48Å	1.49Å
C6	O7	doub	1.22Å	1.22Å
C8	N9	sing	1.37Å	1.38Å	Aromatic
C8	C12	doub	1.38Å	1.38Å	Aromatic
N9	N10	sing	1.40Å	1.39Å	Aromatic
N9	C26	sing	1.40Å	1.40Å
N10	C11	doub	1.31Å	1.31Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C13	C25	doub	1.42Å	1.43Å	Aromatic
C13	C26	sing	1.41Å	1.40Å	Aromatic
C13	C27	sing	1.40Å	1.40Å	Aromatic
C14	O17	sing	1.43Å	1.45Å
C14	F19	sing	1.40Å	1.40Å
C14	F20	sing	1.40Å	1.40Å
C14	F21	sing	1.40Å	1.40Å
C15	C16	doub	1.39Å	1.41Å	Aromatic
C15	C22	sing	1.39Å	1.41Å	Aromatic
C16	C18	sing	1.39Å	1.41Å	Aromatic
O17	C18	sing	1.36Å	1.38Å
C18	C24	doub	1.39Å	1.41Å	Aromatic
C22	C23	doub	1.38Å	1.40Å	Aromatic
C23	C24	sing	1.38Å	1.40Å	Aromatic
C25	C28	sing	1.41Å	1.42Å	Aromatic
C25	C29	sing	1.41Å	1.40Å	Aromatic
C26	C30	doub	1.38Å	1.40Å	Aromatic
C27	C31	doub	1.36Å	1.36Å	Aromatic
C28	C32	doub	1.36Å	1.37Å	Aromatic
C29	C33	doub	1.36Å	1.35Å	Aromatic
C30	C32	sing	1.39Å	1.41Å	Aromatic
C31	C33	sing	1.39Å	1.40Å	Aromatic
C22	H1	sing	1.08Å	1.08Å
C24	H2	sing	1.08Å	1.08Å
C28	H3	sing	1.08Å	1.08Å
C1	H4	sing	1.08Å	1.08Å
C2	H5	sing	1.08Å	1.08Å
C11	H6	sing	1.08Å	1.08Å
C12	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
C23	H9	sing	1.08Å	1.08Å
C27	H10	sing	1.08Å	1.08Å
C29	H11	sing	1.08Å	1.08Å
C30	H12	sing	1.08Å	1.08Å
C31	H13	sing	1.08Å	1.08Å
C32	H14	sing	1.08Å	1.08Å
C33	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C6	117.8°	117.8°
C1	C2	N3	122.4°	120.9°
C2	C1	H4	121.1°	121.0°
C1	C2	H5	118.8°	119.6°
C1	C6	C5	116.4°	117.2°
C1	C6	O7	120.2°	121.4°
C6	C1	H4	121.1°	121.1°
C2	N3	N4	120.2°	123.3°
C2	N3	C15	122.5°	118.4°
N3	C2	H5	118.8°	119.6°
N4	N3	C15	117.3°	118.3°
N3	N4	C5	124.7°	122.1°
N3	C15	C16	121.4°	120.0°
N3	C15	C22	120.6°	120.0°
N4	C5	C6	118.5°	118.7°
N4	C5	C8	116.3°	120.6°
C6	C5	C8	125.2°	120.6°
C5	C6	O7	123.3°	121.4°
C5	C8	N9	127.2°	126.4°
C5	C8	C12	125.6°	126.4°
N9	C8	C12	107.1°	107.1°
C8	N9	N10	107.2°	107.7°
C8	N9	C26	129.2°	126.2°
C8	C12	C11	107.5°	107.7°
C8	C12	H7	126.2°	126.2°
N10	N9	C26	123.4°	126.1°
N9	N10	C11	109.0°	108.8°
N9	C26	C13	122.5°	120.3°
N9	C26	C30	118.8°	120.3°
N10	C11	C12	109.1°	108.7°
N10	C11	H6	125.4°	125.7°
C12	C11	H6	125.5°	125.6°
C11	C12	H7	126.3°	126.2°
C25	C13	C26	119.5°	119.3°
C25	C13	C27	120.0°	119.5°
C13	C25	C28	120.5°	119.5°
C13	C25	C29	119.2°	119.3°
C26	C13	C27	120.6°	121.2°
C13	C26	C30	118.6°	119.4°
C13	C27	C31	119.0°	119.7°
C13	C27	H10	120.5°	120.2°
O17	C14	F19	111.2°	109.5°
O17	C14	F20	108.2°	109.4°
O17	C14	F21	113.8°	109.5°
C14	O17	C18	120.1°	117.0°
F19	C14	F20	111.7°	109.5°
F19	C14	F21	103.0°	109.5°
F20	C14	F21	108.9°	109.5°
C16	C15	C22	118.0°	119.9°
C15	C16	C18	121.3°	119.9°
C15	C16	H8	119.4°	120.1°
C15	C22	C23	121.3°	120.0°
C15	C22	H1	119.4°	119.9°
C16	C18	O17	121.0°	120.0°
C16	C18	C24	119.2°	120.0°
C18	C16	H8	119.3°	120.1°
O17	C18	C24	119.8°	120.0°
C18	C24	C23	120.0°	120.1°
C18	C24	H2	120.0°	120.0°
C22	C23	C24	120.2°	120.1°
C23	C22	H1	119.3°	120.0°
C22	C23	H9	120.0°	119.9°
C23	C24	H2	120.0°	119.9°
C24	C23	H9	119.9°	120.0°
C28	C25	C29	120.3°	121.2°
C25	C28	C32	118.8°	119.9°
C25	C28	H3	120.6°	120.0°
C25	C29	C33	119.0°	119.6°
C25	C29	H11	120.5°	120.2°
C26	C30	C32	121.7°	120.8°
C26	C30	H12	119.1°	119.6°
C27	C31	C33	121.1°	120.9°
C31	C27	H10	120.5°	120.2°
C27	C31	H13	119.4°	119.5°
C28	C32	C30	120.9°	121.1°
C32	C28	H3	120.6°	120.0°
C28	C32	H14	119.6°	119.5°
C29	C33	C31	121.8°	121.0°
C33	C29	H11	120.5°	120.2°
C29	C33	H15	119.1°	119.5°
C32	C30	H12	119.2°	119.6°
C30	C32	H14	119.5°	119.5°
C33	C31	H13	119.5°	119.5°
C31	C33	H15	119.1°	119.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C6	H4	180.0°	179.5°
C1	C2	N3	H5	180.0°	180.0°
C1	C2	N3	N4	0.2°	0.0°
C1	C2	N3	C15	179.8°	179.7°
C2	C1	C6	C5	1.4°	0.7°
C2	C1	C6	O7	179.1°	179.4°
C6	C1	C2	N3	1.0°	0.5°
C1	C6	C5	N4	1.1°	0.5°
C1	C6	C5	O7	179.5°	179.9°
C1	C6	C5	C8	179.1°	179.9°
C6	C1	C2	H5	179.0°	179.5°
C2	N3	N4	C15	179.9°	179.7°
C2	N3	N4	C5	0.1°	0.2°
C2	N3	C15	C16	140.2°	6.6°
C2	N3	C15	C22	41.4°	173.7°
N3	C2	C1	H4	179.0°	180.0°
N3	N4	C5	C6	0.3°	0.0°
N3	N4	C5	C8	178.5°	179.6°
N4	N3	C15	C16	39.9°	173.1°
N4	N3	C15	C22	138.5°	6.6°
N4	N3	C2	H5	179.8°	180.0°
C15	N3	N4	C5	179.8°	179.9°
N3	C15	C16	C22	178.4°	179.7°
N3	C15	C16	C18	179.1°	180.0°
N3	C15	C22	C23	178.4°	180.0°
N3	C15	C22	H1	1.6°	0.1°
C15	N3	C2	H5	0.2°	0.3°
N3	C15	C16	H8	0.9°	0.0°
N4	C5	C6	C8	178.0°	179.5°
N4	C5	C6	O7	179.4°	179.6°
N4	C5	C8	N9	32.7°	39.3°
N4	C5	C8	C12	142.8°	141.0°
C6	C5	C8	N9	149.2°	140.2°
C6	C5	C8	C12	35.2°	39.5°
C5	C6	C1	H4	178.6°	179.8°
C8	C5	C6	O7	1.4°	0.0°
C5	C8	N9	C12	176.2°	179.7°
C5	C8	N9	N10	177.9°	180.0°
C5	C8	N9	C26	6.6°	0.1°
C5	C8	C12	C11	178.0°	179.9°
C5	C8	C12	H7	2.0°	0.0°
O7	C6	C1	H4	0.9°	0.1°
C8	N9	N10	C26	175.8°	180.0°
C8	N9	N10	C11	1.2°	0.0°
N9	C8	C12	C11	1.7°	0.4°
C8	N9	C26	C13	111.9°	131.0°
C8	N9	C26	C30	70.2°	49.0°
N9	C8	C12	H7	178.3°	179.7°
C12	C8	N9	N10	1.8°	0.2°
C12	C8	N9	C26	177.2°	179.8°
C8	C12	C11	N10	1.0°	0.4°
C8	C12	C11	H7	180.0°	179.9°
C8	C12	C11	H6	179.0°	179.9°
N9	N10	C11	C12	0.1°	0.2°
N10	N9	C26	C13	73.3°	49.0°
N10	N9	C26	C30	104.6°	131.0°
N9	N10	C11	H6	179.9°	180.0°
C26	N9	N10	C11	177.0°	180.0°
N9	C26	C13	C25	178.6°	180.0°
N9	C26	C13	C30	177.9°	180.0°
N9	C26	C13	C27	1.5°	0.3°
N9	C26	C30	C32	179.1°	179.9°
N9	C26	C30	H12	0.9°	0.0°
N10	C11	C12	H6	180.0°	179.8°
N10	C11	C12	H7	179.0°	179.7°
C25	C13	C26	C27	179.9°	179.7°
C13	C25	C28	C29	179.7°	180.0°
C25	C13	C26	C30	0.6°	0.0°
C25	C13	C27	C31	0.3°	0.1°
C13	C25	C28	C32	0.6°	0.0°
C13	C25	C29	C33	0.1°	0.0°
C13	C25	C28	H3	179.4°	180.0°
C25	C13	C27	H10	179.7°	180.0°
C13	C25	C29	H11	179.9°	179.9°
C26	C13	C25	C28	0.2°	0.0°
C26	C13	C25	C29	179.9°	180.0°
C26	C13	C27	C31	179.6°	179.7°
C13	C26	C30	C32	1.1°	0.0°
C26	C13	C27	H10	0.4°	0.3°
C13	C26	C30	H12	178.9°	180.0°
C27	C13	C25	C28	179.7°	179.7°
C27	C13	C25	C29	0.0°	0.3°
C27	C13	C26	C30	179.5°	179.7°
C13	C27	C31	H10	180.0°	180.0°
C13	C27	C31	C33	0.5°	0.5°
C13	C27	C31	H13	179.5°	180.0°
O17	C14	F19	F20	121.0°	120.0°
O17	C14	F19	F21	122.3°	120.0°
O17	C14	F20	F21	124.2°	120.0°
C14	O17	C18	C16	96.5°	180.0°
C14	O17	C18	C24	83.7°	0.0°
F19	C14	F20	F21	113.1°	120.0°
F19	C14	O17	C18	59.2°	60.0°
F20	C14	O17	C18	177.8°	180.0°
F21	C14	O17	C18	56.6°	60.0°
C15	C16	C18	H8	180.0°	180.0°
C15	C16	C18	O17	179.7°	180.0°
C15	C16	C18	C24	0.4°	0.1°
C16	C15	C22	C23	0.0°	0.3°
C16	C15	C22	H1	180.0°	179.8°
C22	C15	C16	C18	0.7°	0.3°
C15	C22	C23	H1	180.0°	179.9°
C15	C22	C23	C24	0.9°	0.1°
C22	C15	C16	H8	179.3°	179.7°
C15	C22	C23	H9	179.1°	179.9°
C16	C18	O17	C24	179.8°	179.9°
C16	C18	C24	C23	0.5°	0.2°
C16	C18	C24	H2	179.5°	180.0°
O17	C18	C24	C23	179.4°	179.8°
O17	C18	C24	H2	0.6°	0.0°
O17	C18	C16	H8	0.3°	0.0°
C18	C24	C23	C22	1.1°	0.2°
C18	C24	C23	H2	180.0°	179.8°
C24	C18	C16	H8	179.5°	180.0°
C18	C24	C23	H9	178.9°	179.9°
C22	C23	C24	H9	180.0°	180.0°
C22	C23	C24	H2	178.9°	180.0°
C24	C23	C22	H1	179.1°	180.0°
C25	C28	C32	H3	180.0°	179.9°
C28	C25	C29	C33	179.6°	180.0°
C25	C28	C32	C30	0.2°	0.0°
C28	C25	C29	H11	0.4°	0.1°
C25	C28	C32	H14	179.8°	180.0°
C29	C25	C28	C32	179.7°	180.0°
C25	C29	C33	H11	180.0°	179.9°
C25	C29	C33	C31	0.1°	0.5°
C29	C25	C28	H3	0.3°	0.0°
C25	C29	C33	H15	179.9°	180.0°
C26	C30	C32	C28	0.7°	0.0°
C26	C30	C32	H12	180.0°	180.0°
C26	C30	C32	H14	179.3°	180.0°
C27	C31	C33	C29	0.4°	0.8°
C27	C31	C33	H13	180.0°	179.5°
C27	C31	C33	H15	179.6°	179.8°
C28	C32	C30	H14	180.0°	180.0°
C28	C32	C30	H12	179.3°	180.0°
C29	C33	C31	H15	180.0°	179.5°
C29	C33	C31	H13	179.6°	179.7°
C30	C32	C28	H3	179.8°	180.0°
C33	C31	C27	H10	179.5°	179.5°
C31	C33	C29	H11	179.9°	179.5°
H1	C22	C23	H9	0.9°	0.0°
H2	C24	C23	H9	1.1°	0.0°
H3	C28	C32	H14	0.2°	0.0°
H4	C1	C2	H5	1.0°	0.0°
H6	C11	C12	H7	1.0°	0.0°
H10	C27	C31	H13	0.5°	0.0°
H11	C29	C33	H15	0.1°	0.1°
H12	C30	C32	H14	0.7°	0.0°
H13	C31	C33	H15	0.4°	0.2°

Release date:	2022-10-12
Definition date:	2022-02-01
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SI4