U1F

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	C2	sing	1.48Å	1.39Å
C1	C8	sing	1.48Å	1.45Å
C1	O1	doub	1.22Å	1.26Å
C10	C11	doub	1.38Å	1.40Å	Aromatic
C10	C15	sing	1.51Å	1.47Å
C10	C9	sing	1.38Å	1.40Å	Aromatic
C11	C12	sing	1.38Å	1.41Å	Aromatic
C12	C13	doub	1.38Å	1.41Å	Aromatic
C12	C16	sing	1.51Å	1.45Å
C13	C8	sing	1.40Å	1.40Å	Aromatic
C14	O2	sing	1.43Å	1.44Å
C2	C3	doub	1.40Å	1.40Å	Aromatic
C2	C5	sing	1.39Å	1.40Å	Aromatic
C3	C4	sing	1.38Å	1.38Å	Aromatic
C4	C7	doub	1.39Å	1.37Å	Aromatic
C4	O2	sing	1.36Å	1.36Å
C5	C6	doub	1.40Å	1.41Å	Aromatic
C6	C7	sing	1.41Å	1.38Å	Aromatic
C6	N1	sing	1.34Å	1.36Å
C7	O5	sing	1.35Å	1.36Å
C8	C9	doub	1.40Å	1.38Å	Aromatic
N1	O3	doub	1.22Å	1.39Å
N1	O4	sing	1.22Å	1.65Å
C11	H1	sing	1.08Å	1.08Å
C13	H2	sing	1.08Å	1.08Å
C14	H3	sing	1.09Å	1.10Å
C14	H4	sing	1.09Å	1.10Å
C14	H5	sing	1.09Å	1.10Å
C15	H6	sing	1.09Å	1.10Å
C15	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.09Å	1.10Å
C16	H11	sing	1.09Å	1.10Å
C3	H12	sing	1.08Å	1.08Å
C5	H13	sing	1.08Å	1.08Å
C9	H14	sing	1.08Å	1.08Å
O5	H15	sing	0.97Å	0.95Å
O4	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C1	C8	124.2°	120.0°
C2	C1	O1	117.7°	120.0°
C1	C2	C3	116.2°	119.9°
C1	C2	C5	123.7°	119.9°
C8	C1	O1	118.0°	120.0°
C1	C8	C13	124.6°	120.1°
C1	C8	C9	117.2°	120.1°
C11	C10	C15	123.5°	120.0°
C11	C10	C9	116.1°	120.1°
C10	C11	C12	121.0°	120.4°
C10	C11	H1	119.5°	119.8°
C15	C10	C9	120.3°	119.9°
C10	C15	H6	109.5°	109.5°
C10	C15	H7	109.5°	109.5°
C10	C15	H8	109.5°	109.5°
C10	C9	C8	125.3°	119.8°
C10	C9	H14	117.3°	120.1°
C11	C12	C13	119.1°	120.1°
C11	C12	C16	117.9°	120.0°
C12	C11	H1	119.5°	119.9°
C13	C12	C16	123.0°	119.9°
C12	C13	C8	121.4°	119.8°
C12	C13	H2	119.3°	120.1°
C12	C16	H9	109.5°	109.5°
C12	C16	H10	109.5°	109.5°
C12	C16	H11	109.4°	109.4°
C13	C8	C9	115.5°	119.8°
C8	C13	H2	119.3°	120.1°
C14	O2	C4	107.6°	117.0°
O2	C14	H3	109.5°	109.5°
O2	C14	H4	109.4°	109.4°
O2	C14	H5	109.4°	109.5°
C3	C2	C5	119.7°	120.2°
C2	C3	C4	121.2°	120.4°
C2	C3	H12	119.4°	119.8°
C2	C5	C6	118.0°	119.8°
C2	C5	H13	121.0°	120.1°
C3	C4	C7	119.3°	120.2°
C3	C4	O2	124.6°	119.9°
C4	C3	H12	119.4°	119.8°
C7	C4	O2	116.0°	119.9°
C4	C7	C6	120.9°	119.8°
C4	C7	O5	117.7°	120.1°
C5	C6	C7	120.6°	119.6°
C5	C6	N1	123.2°	120.2°
C6	C5	H13	121.0°	120.1°
C7	C6	N1	116.3°	120.2°
C6	C7	O5	121.3°	120.1°
C6	N1	O3	117.8°	120.0°
C6	N1	O4	120.1°	120.0°
C7	O5	H15	109.5°	113.9°
C8	C9	H14	117.3°	120.1°
O3	N1	O4	121.9°	120.0°
N1	O4	H16	109.5°	117.0°
H3	C14	H4	109.5°	109.4°
H3	C14	H5	109.5°	109.5°
H4	C14	H5	109.5°	109.5°
H6	C15	H7	109.4°	109.5°
H6	C15	H8	109.5°	109.5°
H7	C15	H8	109.4°	109.5°
H9	C16	H10	109.5°	109.5°
H9	C16	H11	109.5°	109.5°
H10	C16	H11	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C1	C8	O1	177.2°	179.7°
C2	C1	C8	C13	51.1°	172.2°
C1	C2	C3	C5	173.9°	179.7°
C1	C2	C3	C4	178.1°	180.0°
C1	C2	C5	C6	174.7°	180.0°
C2	C1	C8	C9	148.3°	8.1°
C1	C2	C3	H12	1.9°	0.0°
C1	C2	C5	H13	5.3°	0.0°
C1	C8	C9	C10	177.5°	179.8°
C1	C8	C13	C12	172.2°	180.0°
C1	C8	C13	C9	160.9°	179.7°
C8	C1	C2	C3	179.5°	146.4°
C8	C1	C2	C5	5.9°	34.0°
C1	C8	C13	H2	7.9°	0.0°
C1	C8	C9	H14	2.5°	0.3°
O1	C1	C8	C13	126.1°	7.5°
O1	C1	C2	C3	3.3°	34.0°
O1	C1	C2	C5	176.9°	145.7°
O1	C1	C8	C9	34.5°	172.2°
C11	C10	C15	C9	176.6°	179.7°
C10	C11	C12	H1	180.0°	180.0°
C10	C11	C12	C13	0.5°	0.0°
C10	C11	C12	C16	178.8°	180.0°
C11	C10	C9	C8	10.8°	0.5°
C11	C10	C15	H6	88.2°	90.0°
C11	C10	C15	H7	151.8°	150.0°
C11	C10	C15	H8	31.8°	30.0°
C11	C10	C9	H14	169.1°	180.0°
C15	C10	C11	C12	179.2°	180.0°
C15	C10	C9	C8	172.3°	179.7°
C15	C10	C11	H1	0.8°	0.0°
C10	C15	H6	H7	120.0°	120.0°
C10	C15	H6	H8	120.0°	120.0°
C10	C15	H7	H8	120.0°	120.0°
C15	C10	C9	H14	7.7°	0.3°
C9	C10	C11	C12	2.4°	0.3°
C10	C9	C8	C13	15.1°	0.5°
C10	C9	C8	H14	180.0°	179.5°
C9	C10	C11	H1	177.5°	179.7°
C9	C10	C15	H6	88.4°	89.7°
C9	C10	C15	H7	31.6°	30.2°
C9	C10	C15	H8	151.6°	150.2°
C11	C12	C13	C16	179.2°	180.0°
C11	C12	C13	C8	4.2°	0.0°
C11	C12	C13	H2	175.8°	179.9°
C11	C12	C16	H9	90.3°	89.9°
C11	C12	C16	H10	149.7°	150.0°
C11	C12	C16	H11	29.6°	30.0°
C12	C13	C8	H2	180.0°	179.9°
C12	C13	C8	C9	11.3°	0.3°
C13	C12	C11	H1	179.5°	180.0°
C13	C12	C16	H9	90.4°	90.0°
C13	C12	C16	H10	29.6°	30.0°
C13	C12	C16	H11	149.6°	150.0°
C16	C12	C13	C8	176.6°	180.0°
C16	C12	C11	H1	1.2°	0.0°
C16	C12	C13	H2	3.4°	0.1°
C12	C16	H9	H10	120.0°	120.0°
C12	C16	H9	H11	120.0°	119.9°
C12	C16	H10	H11	120.0°	120.0°
C13	C8	C9	H14	164.9°	180.0°
C14	O2	C4	C3	0.1°	0.0°
C14	O2	C4	C7	176.2°	180.0°
O2	C14	H3	H4	120.0°	119.9°
O2	C14	H3	H5	120.0°	120.1°
O2	C14	H4	H5	119.9°	120.0°
C2	C3	C4	H12	180.0°	180.0°
C2	C3	C4	C7	5.0°	0.0°
C2	C3	C4	O2	178.8°	180.0°
C3	C2	C5	C6	1.4°	0.3°
C3	C2	C5	H13	178.6°	179.7°
C5	C2	C3	C4	4.2°	0.3°
C2	C5	C6	H13	180.0°	180.0°
C2	C5	C6	C7	0.7°	0.0°
C2	C5	C6	N1	179.4°	180.0°
C5	C2	C3	H12	175.8°	179.7°
C3	C4	C7	O2	176.5°	180.0°
C3	C4	C7	C6	2.9°	0.3°
C3	C4	C7	O5	178.0°	179.9°
C4	C7	C6	C5	0.0°	0.3°
C4	C7	C6	O5	179.1°	179.8°
C4	C7	C6	N1	178.8°	179.7°
C7	C4	C3	H12	175.0°	180.0°
C4	C7	O5	H15	180.0°	90.1°
O2	C4	C7	C6	179.4°	179.7°
O2	C4	C7	O5	1.5°	0.1°
C4	O2	C14	H3	180.0°	179.9°
C4	O2	C14	H4	60.0°	60.0°
C4	O2	C14	H5	60.0°	60.0°
O2	C4	C3	H12	1.2°	0.0°
C5	C6	C7	N1	178.8°	180.0°
C5	C6	C7	O5	179.2°	179.9°
C5	C6	N1	O3	0.0°	180.0°
C5	C6	N1	O4	176.0°	0.0°
C7	C6	N1	O3	178.8°	0.0°
C7	C6	N1	O4	5.2°	180.0°
C7	C6	C5	H13	179.3°	180.0°
C6	C7	O5	H15	0.8°	89.7°
N1	C6	C7	O5	0.3°	0.1°
C6	N1	O3	O4	175.9°	179.9°
N1	C6	C5	H13	0.6°	0.0°
C6	N1	O4	H16	175.8°	180.0°
C9	C8	C13	H2	168.7°	179.7°
O3	N1	O4	H16	0.0°	0.0°
H3	C14	H4	H5	120.0°	120.1°
H6	C15	H7	H8	120.0°	120.0°
H9	C16	H10	H11	120.0°	120.0°

Release date:	2024-01-17
Definition date:	2023-01-19
Last modified:	2024-01-12
Release status:	REL
Processing site:	PDBE
Derived from:	8C85