VMR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL20	C19	sing	1.74Å	1.77Å
C18	C19	doub	1.38Å	1.42Å	Aromatic
C18	C16	sing	1.38Å	1.41Å	Aromatic
C19	C17	sing	1.38Å	1.41Å	Aromatic
C17	C15	doub	1.38Å	1.40Å	Aromatic
C16	C14	doub	1.39Å	1.42Å	Aromatic
C15	C14	sing	1.39Å	1.42Å	Aromatic
C14	O11	sing	1.36Å	1.42Å
C12	C8	doub	1.38Å	1.40Å	Aromatic
C12	C7	sing	1.39Å	1.41Å	Aromatic
C8	C4	sing	1.38Å	1.40Å	Aromatic
O11	C7	sing	1.36Å	1.43Å
C7	C3	doub	1.39Å	1.42Å	Aromatic
C4	C1	doub	1.38Å	1.41Å	Aromatic
C3	C1	sing	1.38Å	1.41Å	Aromatic
C1	C2	sing	1.51Å	1.55Å
C2	C6	sing	1.54Å	1.55Å
C2	C5	sing	1.55Å	1.55Å
C6	N10	sing	1.47Å	1.45Å
N10	C9	sing	1.37Å	1.28Å
C5	C9	sing	1.52Å	1.52Å
C9	N13	doub	1.29Å	1.32Å
C2	H1	sing	1.09Å	1.10Å
C3	H2	sing	1.08Å	1.08Å
C12	H3	sing	1.08Å	1.08Å
C15	H4	sing	1.08Å	1.08Å
C16	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C18	H7	sing	1.08Å	1.08Å
C4	H8	sing	1.08Å	1.08Å
C5	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C6	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C8	H13	sing	1.08Å	1.08Å
N10	H14	sing	0.97Å	1.00Å
N13	H15	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL20	C19	C18	121.7°	120.0°
CL20	C19	C17	118.1°	119.9°
C19	C18	C16	119.4°	120.1°
C18	C19	C17	120.2°	120.1°
C19	C18	H7	120.3°	119.9°
C18	C16	C14	120.2°	120.0°
C18	C16	H5	119.9°	120.0°
C16	C18	H7	120.3°	120.0°
C19	C17	C15	120.3°	120.0°
C19	C17	H6	119.9°	120.0°
C17	C15	C14	120.1°	120.0°
C17	C15	H4	119.9°	120.0°
C15	C17	H6	119.9°	120.0°
C16	C14	C15	119.8°	119.9°
C16	C14	O11	124.9°	120.1°
C14	C16	H5	119.9°	120.0°
C15	C14	O11	115.3°	120.0°
C14	C15	H4	120.0°	120.0°
C14	O11	C7	126.7°	118.0°
C8	C12	C7	121.0°	119.9°
C12	C8	C4	120.6°	120.1°
C8	C12	H3	119.5°	120.0°
C12	C8	H13	119.7°	120.0°
C12	C7	O11	121.7°	120.0°
C12	C7	C3	117.5°	119.9°
C7	C12	H3	119.5°	120.1°
C8	C4	C1	120.1°	120.1°
C8	C4	H8	120.0°	120.0°
C4	C8	H13	119.7°	119.9°
O11	C7	C3	120.7°	120.1°
C7	C3	C1	122.1°	120.0°
C7	C3	H2	119.0°	120.0°
C4	C1	C3	118.7°	120.0°
C4	C1	C2	120.2°	120.0°
C1	C4	H8	120.0°	119.9°
C3	C1	C2	121.1°	120.0°
C1	C3	H2	118.9°	120.0°
C1	C2	C6	113.3°	110.7°
C1	C2	C5	115.8°	110.8°
C1	C2	H1	107.9°	110.7°
C6	C2	C5	103.7°	102.8°
C2	C6	N10	105.5°	106.6°
C6	C2	H1	107.8°	110.7°
C2	C6	H11	110.5°	110.0°
C2	C6	H12	110.4°	110.0°
C2	C5	C9	101.2°	103.4°
C5	C2	H1	107.9°	110.9°
C2	C5	H9	111.5°	110.7°
C2	C5	H10	111.5°	110.6°
C6	N10	C9	111.3°	110.8°
N10	C6	H11	110.4°	110.0°
N10	C6	H12	110.4°	110.0°
C6	N10	H14	124.3°	124.6°
N10	C9	C5	114.7°	108.3°
N10	C9	N13	123.4°	125.9°
C9	N10	H14	124.4°	124.6°
C5	C9	N13	121.8°	125.8°
C9	C5	H9	111.5°	110.7°
C9	C5	H10	111.5°	110.6°
C9	N13	H15	112.0°	120.0°
H9	C5	H10	109.5°	110.7°
H11	C6	H12	109.5°	110.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL20	C19	C18	C17	179.2°	179.7°
CL20	C19	C18	C16	178.8°	180.0°
CL20	C19	C17	C15	179.3°	180.0°
CL20	C19	C17	H6	0.7°	0.0°
CL20	C19	C18	H7	1.2°	0.3°
C19	C18	C16	H7	180.0°	179.7°
C18	C19	C17	C15	0.1°	0.3°
C19	C18	C16	C14	0.9°	0.0°
C19	C18	C16	H5	179.1°	180.0°
C18	C19	C17	H6	179.9°	179.7°
C16	C18	C19	C17	0.4°	0.3°
C18	C16	C14	H5	180.0°	179.9°
C18	C16	C14	C15	0.9°	0.3°
C18	C16	C14	O11	179.1°	180.0°
C19	C17	C15	H6	180.0°	180.0°
C19	C17	C15	C14	0.1°	0.0°
C19	C17	C15	H4	179.9°	179.9°
C17	C19	C18	H7	179.6°	180.0°
C17	C15	C14	C16	0.4°	0.3°
C17	C15	C14	H4	180.0°	179.9°
C17	C15	C14	O11	179.6°	180.0°
C16	C14	C15	O11	180.0°	179.7°
C16	C14	O11	C7	1.9°	179.9°
C16	C14	C15	H4	179.6°	179.8°
C14	C16	C18	H7	179.1°	179.8°
C15	C14	O11	C7	178.1°	0.4°
C15	C14	C16	H5	179.1°	179.7°
C14	C15	C17	H6	179.9°	180.0°
C14	O11	C7	C12	48.8°	90.3°
C14	O11	C7	C3	133.6°	90.0°
O11	C14	C15	H4	0.4°	0.1°
O11	C14	C16	H5	0.8°	0.0°
C8	C12	C7	H3	180.0°	179.7°
C12	C8	C4	H13	180.0°	179.7°
C8	C12	C7	O11	179.1°	180.0°
C8	C12	C7	C3	1.5°	0.3°
C12	C8	C4	C1	0.2°	0.0°
C12	C8	C4	H8	179.8°	180.0°
C7	C12	C8	C4	0.8°	0.3°
C12	C7	O11	C3	177.6°	179.7°
C12	C7	C3	C1	1.7°	0.0°
C12	C7	C3	H2	178.3°	180.0°
C7	C12	C8	H13	179.2°	179.9°
C8	C4	C1	H8	180.0°	180.0°
C8	C4	C1	C3	0.3°	0.3°
C8	C4	C1	C2	179.8°	180.0°
C4	C8	C12	H3	179.2°	180.0°
O11	C7	C3	C1	179.3°	179.7°
O11	C7	C3	H2	0.6°	0.3°
O11	C7	C12	H3	0.8°	0.3°
C7	C3	C1	C4	1.1°	0.3°
C7	C3	C1	H2	180.0°	180.0°
C7	C3	C1	C2	179.1°	180.0°
C3	C7	C12	H3	178.5°	180.0°
C4	C1	C3	C2	179.8°	179.7°
C4	C1	C2	C6	31.8°	58.3°
C4	C1	C2	C5	87.9°	55.0°
C4	C1	C2	H1	151.1°	178.5°
C4	C1	C3	H2	178.9°	179.7°
C1	C4	C8	H13	179.8°	179.8°
C3	C1	C2	C6	148.0°	121.4°
C3	C1	C2	C5	92.3°	125.2°
C3	C1	C2	H1	28.7°	1.7°
C3	C1	C4	H8	179.7°	179.7°
C1	C2	C6	C5	126.4°	118.3°
C1	C2	C6	H1	119.4°	123.2°
C1	C2	C5	H1	121.0°	123.3°
C1	C2	C6	N10	108.0°	134.0°
C1	C2	C5	C9	107.5°	144.2°
C2	C1	C3	H2	1.0°	0.0°
C2	C1	C4	H8	0.2°	0.0°
C1	C2	C5	H9	133.8°	97.3°
C1	C2	C5	H10	11.1°	25.7°
C1	C2	C6	H11	11.3°	14.7°
C1	C2	C6	H12	132.6°	106.8°
C6	C2	C5	H1	114.2°	118.4°
C2	C6	N10	H11	119.4°	119.3°
C2	C6	N10	H12	119.4°	119.3°
C2	C6	N10	C9	12.2°	1.9°
C6	C2	C5	C9	17.3°	25.9°
C6	C2	C5	H9	101.3°	144.4°
C6	C2	C5	H10	136.0°	92.6°
C2	C6	H11	H12	121.8°	121.4°
C2	C6	N10	H14	167.8°	178.0°
C5	C2	C6	N10	18.4°	15.6°
C2	C5	C9	N10	11.6°	28.7°
C2	C5	C9	H9	118.7°	118.5°
C2	C5	C9	H10	118.6°	118.5°
C2	C5	C9	N13	168.5°	151.3°
C2	C5	H9	H10	123.8°	123.0°
C5	C2	C6	H11	137.8°	103.7°
C5	C2	C6	H12	101.0°	134.9°
C6	N10	C9	H14	180.0°	179.9°
C6	N10	C9	C5	0.2°	19.4°
C6	N10	C9	N13	179.7°	160.5°
N10	C6	C2	H1	132.6°	102.9°
N10	C6	H11	H12	121.8°	121.4°
N10	C9	C5	N13	179.9°	180.0°
N10	C9	C5	H9	107.1°	147.2°
N10	C9	C5	H10	130.2°	89.7°
C9	N10	C6	H11	131.6°	121.2°
C9	N10	C6	H12	107.2°	117.4°
N10	C9	N13	H15	179.9°	180.0°
C9	C5	C2	H1	131.5°	92.5°
C9	C5	H9	H10	123.9°	123.0°
C5	C9	N10	H14	179.8°	160.5°
C5	C9	N13	H15	0.0°	0.1°
N13	C9	C5	H9	72.9°	32.7°
N13	C9	C5	H10	49.8°	90.3°
N13	C9	N10	H14	0.3°	19.5°
H1	C2	C5	H9	12.8°	26.0°
H1	C2	C5	H10	109.8°	149.1°
H1	C2	C6	H11	108.0°	137.8°
H1	C2	C6	H12	13.3°	16.4°
H3	C12	C8	H13	0.8°	0.3°
H4	C15	C17	H6	0.1°	0.1°
H5	C16	C18	H7	0.9°	0.3°
H8	C4	C8	H13	0.2°	0.2°
H11	C6	N10	H14	48.4°	58.8°
H12	C6	N10	H14	72.8°	62.7°

Release date:	2023-06-14
Definition date:	2023-03-20
Last modified:	2023-06-09
Release status:	REL
Processing site:	PDBE
Derived from:	8OG7