USH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.38Å	Aromatic
C10	C9	sing	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.39Å	1.39Å	Aromatic
C9	C8	doub	1.38Å	1.39Å	Aromatic
C13	O2	sing	1.43Å	1.42Å
C12	O2	sing	1.36Å	1.37Å
C12	C7	doub	1.39Å	1.41Å	Aromatic
C8	C7	sing	1.39Å	1.38Å	Aromatic
C7	N2	sing	1.40Å	1.41Å
N2	C6	sing	1.35Å	1.35Å
C6	O3	doub	1.21Å	1.23Å
C6	C5	sing	1.51Å	1.53Å
C5	N1	sing	1.47Å	1.45Å
C14	C1	sing	1.51Å	1.51Å
N1	C1	sing	1.35Å	1.35Å
N1	C2	sing	1.47Å	1.47Å
C1	O1	doub	1.21Å	1.23Å
C2	C3	sing	1.53Å	1.52Å
C3	C4	sing	1.53Å	1.51Å
C4	H5	sing	1.09Å	1.10Å
C4	H6	sing	1.09Å	1.10Å
C4	H7	sing	1.09Å	1.10Å
C5	H9	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C8	H11	sing	1.08Å	1.08Å
C10	H13	sing	1.08Å	1.08Å
C13	H16	sing	1.09Å	1.10Å
C13	H17	sing	1.09Å	1.10Å
C13	H15	sing	1.09Å	1.10Å
C2	H1	sing	1.09Å	1.10Å
C2	H2	sing	1.09Å	1.10Å
C3	H3	sing	1.09Å	1.10Å
C3	H4	sing	1.09Å	1.10Å
N2	H10	sing	0.97Å	1.00Å
C9	H12	sing	1.08Å	1.08Å
C11	H14	sing	1.08Å	1.08Å
C14	H18	sing	1.09Å	1.10Å
C14	H19	sing	1.09Å	1.10Å
CL1	C14	sing	1.80Å	1.81Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	120.6°	120.2°
C10	C11	C12	119.6°	120.0°
C11	C10	H13	119.7°	119.9°
C10	C11	H14	120.2°	120.0°
C10	C9	C8	120.3°	120.1°
C9	C10	H13	119.7°	119.9°
C10	C9	H12	119.9°	119.9°
C11	C12	O2	125.1°	120.1°
C11	C12	C7	119.8°	119.8°
C12	C11	H14	120.2°	120.0°
C9	C8	C7	120.1°	120.0°
C9	C8	H11	120.0°	120.0°
C8	C9	H12	119.9°	120.0°
C13	O2	C12	117.9°	117.0°
O2	C13	H16	109.5°	109.5°
O2	C13	H17	109.4°	109.5°
O2	C13	H15	109.5°	109.5°
O2	C12	C7	115.1°	120.1°
C12	C7	C8	119.6°	119.8°
C12	C7	N2	116.7°	120.1°
C8	C7	N2	123.7°	120.1°
C7	C8	H11	120.0°	120.0°
C7	N2	C6	126.8°	120.0°
C7	N2	H10	116.6°	120.0°
N2	C6	O3	124.2°	120.0°
N2	C6	C5	114.0°	120.0°
C6	N2	H10	116.6°	120.0°
O3	C6	C5	121.8°	120.0°
C6	C5	N1	114.6°	109.5°
C6	C5	H9	108.2°	109.4°
C6	C5	H8	108.2°	109.5°
C5	N1	C1	122.7°	120.0°
C5	N1	C2	116.9°	120.0°
N1	C5	H9	108.2°	109.5°
N1	C5	H8	108.2°	109.4°
C14	C1	N1	117.6°	120.0°
C14	C1	O1	119.7°	120.0°
C1	C14	H18	108.8°	109.5°
C1	C14	H19	108.8°	109.5°
C1	C14	CL1	112.0°	109.5°
C1	N1	C2	120.3°	120.0°
N1	C1	O1	122.6°	120.0°
N1	C2	C3	113.8°	109.4°
N1	C2	H1	108.4°	109.5°
N1	C2	H2	108.4°	109.5°
C2	C3	C4	112.5°	109.4°
C3	C2	H1	108.4°	109.5°
C3	C2	H2	108.4°	109.5°
C2	C3	H3	108.7°	109.5°
C2	C3	H4	108.7°	109.5°
C3	C4	H5	109.5°	109.5°
C3	C4	H6	109.5°	109.5°
C3	C4	H7	109.5°	109.5°
C4	C3	H3	108.7°	109.5°
C4	C3	H4	108.7°	109.5°
H5	C4	H6	109.5°	109.5°
H5	C4	H7	109.5°	109.4°
H6	C4	H7	109.4°	109.5°
H9	C5	H8	109.4°	109.5°
H16	C13	H17	109.5°	109.5°
H16	C13	H15	109.5°	109.5°
H17	C13	H15	109.5°	109.4°
H1	C2	H2	109.5°	109.5°
H3	C3	H4	109.5°	109.5°
H18	C14	H19	109.5°	109.5°
H18	C14	CL1	108.8°	109.5°
H19	C14	CL1	108.8°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H13	180.0°	179.8°
C10	C11	C12	H14	180.0°	179.8°
C11	C10	C9	C8	0.0°	0.2°
C10	C11	C12	O2	179.8°	180.0°
C10	C11	C12	C7	0.3°	0.0°
C11	C10	C9	H12	180.0°	179.7°
C9	C10	C11	C12	0.3°	0.2°
C10	C9	C8	H12	180.0°	179.9°
C10	C9	C8	C7	0.4°	0.0°
C10	C9	C8	H11	179.6°	180.0°
C9	C10	C11	H14	179.7°	180.0°
C11	C12	O2	C13	45.8°	0.0°
C11	C12	O2	C7	179.9°	180.0°
C11	C12	C7	C8	0.1°	0.2°
C11	C12	C7	N2	179.2°	180.0°
C12	C11	C10	H13	179.7°	180.0°
C9	C8	C7	C12	0.4°	0.3°
C9	C8	C7	H11	180.0°	180.0°
C9	C8	C7	N2	179.5°	180.0°
C8	C9	C10	H13	180.0°	180.0°
C13	O2	C12	C7	134.3°	180.0°
O2	C13	H16	H17	120.0°	120.1°
O2	C13	H16	H15	120.0°	120.0°
O2	C13	H17	H15	120.0°	120.0°
O2	C12	C7	C8	179.8°	179.7°
O2	C12	C7	N2	0.7°	0.0°
C12	O2	C13	H16	180.0°	180.0°
C12	O2	C13	H17	60.0°	59.9°
C12	O2	C13	H15	60.0°	60.0°
O2	C12	C11	H14	0.2°	0.2°
C12	C7	C8	N2	179.0°	179.8°
C12	C7	N2	C6	111.7°	155.4°
C12	C7	C8	H11	179.6°	179.7°
C12	C7	N2	H10	68.3°	24.6°
C7	C12	C11	H14	179.7°	179.8°
C8	C7	N2	C6	67.4°	24.8°
C8	C7	N2	H10	112.6°	155.2°
C7	C8	C9	H12	179.6°	180.0°
C7	N2	C6	H10	180.0°	179.9°
C7	N2	C6	O3	35.2°	5.5°
C7	N2	C6	C5	143.8°	174.4°
N2	C7	C8	H11	0.5°	0.0°
N2	C6	O3	C5	179.0°	179.9°
N2	C6	C5	N1	169.6°	180.0°
N2	C6	C5	H9	69.7°	60.0°
N2	C6	C5	H8	48.8°	60.0°
O3	C6	C5	N1	11.4°	0.0°
O3	C6	C5	H9	109.4°	120.0°
O3	C6	C5	H8	132.1°	119.9°
O3	C6	N2	H10	144.8°	174.6°
C6	C5	N1	H9	120.8°	120.0°
C6	C5	N1	H8	120.8°	120.0°
C6	C5	N1	C1	62.9°	90.0°
C6	C5	N1	C2	118.8°	90.2°
C6	C5	H9	H8	117.7°	120.0°
C5	C6	N2	H10	36.2°	5.5°
C5	N1	C1	C14	10.6°	179.7°
C5	N1	C1	C2	178.3°	179.8°
C5	N1	C1	O1	171.0°	0.2°
C5	N1	C2	C3	69.1°	89.8°
N1	C5	H9	H8	117.7°	120.0°
C5	N1	C2	H1	51.6°	30.2°
C5	N1	C2	H2	170.3°	150.2°
C14	C1	N1	O1	178.4°	179.9°
C14	C1	N1	C2	167.6°	0.1°
C1	C14	H18	H19	118.8°	120.0°
C1	C14	H18	CL1	122.3°	120.0°
C1	C14	H19	CL1	122.3°	120.0°
C1	N1	C2	C3	109.3°	90.1°
C1	N1	C5	H9	57.9°	150.1°
C1	N1	C5	H8	176.4°	30.1°
C1	N1	C2	H1	130.1°	150.0°
C1	N1	C2	H2	11.3°	29.9°
N1	C1	C14	H18	61.9°	59.9°
N1	C1	C14	H19	57.4°	60.0°
N1	C1	C14	CL1	177.8°	179.9°
C2	N1	C1	O1	10.8°	180.0°
N1	C2	C3	H1	120.7°	120.0°
N1	C2	C3	H2	120.6°	120.0°
N1	C2	C3	C4	37.3°	180.0°
C2	N1	C5	H9	120.5°	29.7°
C2	N1	C5	H8	2.0°	149.7°
N1	C2	H1	H2	118.0°	120.0°
N1	C2	C3	H3	83.2°	60.0°
N1	C2	C3	H4	157.7°	60.0°
O1	C1	C14	H18	119.7°	120.0°
O1	C1	C14	H19	121.1°	120.1°
O1	C1	C14	CL1	0.7°	0.0°
C2	C3	C4	H3	120.5°	120.0°
C2	C3	C4	H4	120.5°	120.0°
C2	C3	C4	H5	180.0°	180.0°
C2	C3	C4	H6	60.0°	60.0°
C2	C3	C4	H7	60.0°	60.0°
C3	C2	H1	H2	118.0°	120.0°
C2	C3	H3	H4	118.7°	120.0°
C3	C4	H5	H6	120.0°	120.0°
C3	C4	H5	H7	120.0°	120.0°
C3	C4	H6	H7	120.0°	120.0°
C4	C3	C2	H1	157.9°	60.0°
C4	C3	C2	H2	83.4°	60.0°
C4	C3	H3	H4	118.6°	120.0°
H5	C4	H6	H7	120.0°	120.0°
H5	C4	C3	H3	59.6°	60.0°
H5	C4	C3	H4	59.5°	60.0°
H6	C4	C3	H3	179.6°	60.0°
H6	C4	C3	H4	60.5°	180.0°
H7	C4	C3	H3	60.5°	180.0°
H7	C4	C3	H4	179.6°	59.9°
H11	C8	C9	H12	0.3°	0.0°
H13	C10	C9	H12	0.0°	0.1°
H13	C10	C11	H14	0.3°	0.1°
H16	C13	H17	H15	120.0°	119.9°
H1	C2	C3	H3	37.5°	60.0°
H1	C2	C3	H4	81.6°	180.0°
H2	C2	C3	H3	156.2°	180.0°
H2	C2	C3	H4	37.1°	60.0°
H18	C14	H19	CL1	118.8°	120.0°

Release date:	2021-06-16
Definition date:	2021-03-12
Last modified:	2021-06-11
Release status:	REL
Processing site:	PDBE
Derived from:	7NUK