ORL

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F3	C14	sing	1.40Å	1.31Å
F1	C14	sing	1.40Å	1.28Å
C14	F2	sing	1.40Å	1.30Å
C14	C13	sing	1.51Å	1.49Å
C13	C15	doub	1.38Å	1.38Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C15	C16	sing	1.38Å	1.38Å	Aromatic
C12	C11	doub	1.38Å	1.39Å	Aromatic
C16	C10	doub	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.40Å	1.38Å	Aromatic
C10	C9	sing	1.48Å	1.47Å
N4	C9	doub	1.31Å	1.30Å	Aromatic
N4	N3	sing	1.29Å	1.36Å	Aromatic
C9	N2	sing	1.38Å	1.38Å	Aromatic
N3	C8	doub	1.31Å	1.31Å	Aromatic
N2	N1	sing	1.40Å	1.41Å
N2	C8	sing	1.37Å	1.37Å	Aromatic
C5	C4	doub	1.38Å	1.39Å	Aromatic
C5	C6	sing	1.40Å	1.40Å	Aromatic
N1	C7	doub	1.30Å	1.27Å
C4	C3	sing	1.38Å	1.39Å	Aromatic
C8	S1	sing	1.76Å	1.74Å
C7	C6	sing	1.48Å	1.46Å
C6	C17	doub	1.39Å	1.39Å	Aromatic
C3	C2	doub	1.40Å	1.39Å	Aromatic
C17	C2	sing	1.39Å	1.39Å	Aromatic
C2	C1	sing	1.48Å	1.50Å
C1	O2	doub	1.21Å	1.24Å
C1	O1	sing	1.35Å	1.26Å
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.08Å	1.08Å
C12	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
O1	H8	sing	0.97Å	0.95Å
C15	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C17	H11	sing	1.08Å	1.08Å
S1	H7	sing	1.41Å	1.30Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F3	C14	F1	105.6°	109.5°
F3	C14	F2	106.5°	109.5°
F3	C14	C13	112.4°	109.5°
F1	C14	F2	105.2°	109.5°
F1	C14	C13	113.7°	109.5°
F2	C14	C13	112.8°	109.5°
C14	C13	C15	120.3°	119.8°
C14	C13	C12	119.2°	119.8°
C15	C13	C12	120.5°	120.4°
C13	C15	C16	119.2°	120.1°
C13	C15	H9	120.4°	120.0°
C13	C12	C11	119.9°	120.1°
C13	C12	H5	120.1°	120.0°
C15	C16	C10	121.2°	119.8°
C16	C15	H9	120.4°	119.9°
C15	C16	H10	119.4°	120.0°
C12	C11	C10	120.4°	119.9°
C12	C11	H3	119.8°	120.0°
C11	C12	H5	120.1°	119.9°
C16	C10	C11	118.9°	119.7°
C16	C10	C9	119.0°	120.1°
C10	C16	H10	119.4°	120.1°
C11	C10	C9	122.1°	120.2°
C10	C11	H3	119.8°	120.1°
C10	C9	N4	122.1°	126.5°
C10	C9	N2	127.9°	126.5°
C9	N4	N3	107.5°	110.0°
N4	C9	N2	109.9°	107.1°
N4	N3	C8	108.8°	110.2°
C9	N2	N1	127.4°	127.2°
C9	N2	C8	104.7°	105.6°
N3	C8	N2	108.8°	107.2°
N3	C8	S1	127.0°	126.4°
N1	N2	C8	127.8°	127.3°
N2	N1	C7	119.2°	120.0°
N2	C8	S1	124.1°	126.4°
C4	C5	C6	120.2°	120.2°
C5	C4	C3	119.7°	120.3°
C5	C4	H1	120.1°	119.9°
C4	C5	H2	119.9°	119.9°
C5	C6	C7	120.8°	120.1°
C5	C6	C17	119.3°	119.8°
C6	C5	H2	119.9°	119.9°
N1	C7	C6	120.8°	120.0°
N1	C7	H4	119.6°	120.0°
C4	C3	C2	120.6°	120.2°
C3	C4	H1	120.1°	119.8°
C4	C3	H6	119.7°	119.9°
C8	S1	H7	102.0°	100.0°
C7	C6	C17	119.9°	120.1°
C6	C7	H4	119.6°	120.0°
C6	C17	C2	121.0°	119.7°
C6	C17	H11	119.5°	120.1°
C3	C2	C17	118.9°	119.8°
C3	C2	C1	121.0°	120.1°
C2	C3	H6	119.7°	119.9°
C17	C2	C1	119.7°	120.1°
C2	C17	H11	119.5°	120.2°
C2	C1	O2	118.0°	120.0°
C2	C1	O1	117.4°	120.0°
O2	C1	O1	124.6°	120.0°
C1	O1	H8	109.5°	117.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F3	C14	F1	F2	112.5°	120.0°
F3	C14	F1	C13	123.7°	120.0°
F3	C14	F2	C13	123.8°	120.0°
F3	C14	C13	C15	81.7°	150.0°
F3	C14	C13	C12	99.8°	30.0°
F1	C14	F2	C13	124.4°	120.0°
F1	C14	C13	C15	38.1°	30.0°
F1	C14	C13	C12	140.3°	150.0°
F2	C14	C13	C15	157.7°	90.0°
F2	C14	C13	C12	20.7°	90.0°
C14	C13	C15	C12	178.5°	179.9°
C14	C13	C15	C16	178.8°	179.7°
C14	C13	C12	C11	179.7°	180.0°
C14	C13	C12	H5	0.3°	0.0°
C14	C13	C15	H9	1.2°	0.0°
C13	C15	C16	H9	180.0°	179.7°
C15	C13	C12	C11	1.8°	0.0°
C13	C15	C16	C10	2.7°	0.6°
C15	C13	C12	H5	178.2°	180.0°
C13	C15	C16	H10	177.3°	180.0°
C12	C13	C15	C16	2.8°	0.3°
C13	C12	C11	H5	180.0°	180.0°
C13	C12	C11	C10	0.8°	0.0°
C13	C12	C11	H3	179.2°	179.7°
C12	C13	C15	H9	177.3°	179.9°
C15	C16	C10	H10	180.0°	179.5°
C15	C16	C10	C11	1.7°	0.6°
C15	C16	C10	C9	179.6°	179.5°
C12	C11	C10	C16	0.7°	0.3°
C12	C11	C10	H3	180.0°	179.7°
C12	C11	C10	C9	179.3°	179.7°
C16	C10	C11	C9	178.6°	180.0°
C16	C10	C9	N4	18.1°	165.1°
C16	C10	C9	N2	166.3°	15.0°
C16	C10	C11	H3	179.3°	180.0°
C10	C16	C15	H9	177.3°	179.7°
C11	C10	C9	N4	160.5°	14.9°
C11	C10	C9	N2	15.0°	165.0°
C10	C11	C12	H5	179.2°	180.0°
C11	C10	C16	H10	178.3°	180.0°
C10	C9	N4	N2	176.3°	179.9°
C10	C9	N4	N3	178.5°	179.9°
C10	C9	N2	N1	3.5°	0.0°
C10	C9	N2	C8	180.0°	180.0°
C9	C10	C11	H3	0.7°	0.0°
C9	C10	C16	H10	0.4°	0.0°
C9	N4	N3	C8	0.6°	0.1°
N4	C9	N2	N1	179.5°	179.9°
N4	C9	N2	C8	3.9°	0.1°
N3	N4	C9	N2	2.2°	0.0°
N4	N3	C8	N2	3.1°	0.2°
N4	N3	C8	S1	179.1°	180.0°
C9	N2	C8	N3	4.2°	0.2°
C9	N2	N1	C8	175.7°	180.0°
C9	N2	N1	C7	147.4°	90.1°
C9	N2	C8	S1	177.8°	180.0°
N3	C8	N2	N1	179.3°	179.8°
N3	C8	N2	S1	177.9°	179.8°
N3	C8	S1	H7	0.0°	90.3°
N1	N2	C8	S1	1.3°	0.0°
N2	N1	C7	C6	166.1°	180.0°
N2	N1	C7	H4	13.9°	0.1°
C8	N2	N1	C7	36.9°	89.9°
N2	C8	S1	H7	177.5°	90.0°
C4	C5	C6	H2	180.0°	180.0°
C5	C4	C3	H1	180.0°	179.7°
C4	C5	C6	C7	178.4°	180.0°
C4	C5	C6	C17	1.7°	0.0°
C5	C4	C3	C2	1.0°	0.2°
C5	C4	C3	H6	179.0°	179.7°
C5	C6	C7	N1	40.2°	0.1°
C6	C5	C4	C3	0.0°	0.0°
C5	C6	C7	C17	176.6°	179.9°
C5	C6	C17	C2	4.5°	0.2°
C6	C5	C4	H1	180.0°	179.7°
C5	C6	C7	H4	139.7°	180.0°
C5	C6	C17	H11	175.5°	180.0°
N1	C7	C6	H4	180.0°	179.9°
N1	C7	C6	C17	143.1°	180.0°
C4	C3	C2	H6	180.0°	179.9°
C4	C3	C2	C17	3.7°	0.4°
C4	C3	C2	C1	177.1°	180.0°
C3	C4	C5	H2	180.0°	180.0°
C7	C6	C17	C2	178.8°	179.8°
C7	C6	C5	H2	1.6°	0.0°
C7	C6	C17	H11	1.2°	0.1°
C6	C17	C2	C3	5.5°	0.4°
C6	C17	C2	H11	180.0°	179.8°
C6	C17	C2	C1	179.0°	180.0°
C17	C6	C5	H2	178.3°	180.0°
C17	C6	C7	H4	36.9°	0.1°
C3	C2	C17	C1	173.5°	179.6°
C3	C2	C1	O2	29.7°	180.0°
C3	C2	C1	O1	148.5°	0.0°
C2	C3	C4	H1	179.0°	179.9°
C3	C2	C17	H11	174.5°	179.8°
C17	C2	C1	O2	157.0°	0.4°
C17	C2	C1	O1	24.9°	179.6°
C17	C2	C3	H6	176.3°	179.5°
C2	C1	O2	O1	178.0°	180.0°
C1	C2	C3	H6	2.9°	0.1°
C2	C1	O1	H8	178.0°	180.0°
C1	C2	C17	H11	1.0°	0.2°
O2	C1	O1	H8	0.0°	0.0°
H1	C4	C5	H2	0.0°	0.3°
H1	C4	C3	H6	1.0°	0.0°
H3	C11	C12	H5	0.8°	0.3°
H9	C15	C16	H10	2.7°	0.2°

Release date:	2023-12-27
Definition date:	2022-09-18
Last modified:	2023-12-22
Release status:	REL
Processing site:	PDBE
Derived from:	8B1Z