R3I

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C2	C1	doub	1.36Å	1.36Å	Aromatic
C2	C3	sing	1.40Å	1.42Å	Aromatic
C4	C3	doub	1.40Å	1.42Å	Aromatic
C4	N	sing	1.31Å	1.33Å	Aromatic
C1	C	sing	1.40Å	1.38Å	Aromatic
C3	C18	sing	1.42Å	1.42Å	Aromatic
N	C5	doub	1.33Å	1.34Å	Aromatic
C	F	sing	1.35Å	1.36Å
C	C19	doub	1.37Å	1.36Å	Aromatic
C18	C19	sing	1.40Å	1.42Å	Aromatic
C18	C6	doub	1.41Å	1.43Å	Aromatic
C5	C6	sing	1.38Å	1.39Å	Aromatic
C7	N1	sing	1.47Å	1.47Å
C7	C8	sing	1.55Å	1.52Å
C6	N1	sing	1.40Å	1.43Å
N1	C17	sing	1.35Å	1.36Å
C8	C9	sing	1.53Å	1.54Å
C17	C9	sing	1.50Å	1.53Å
C17	O1	doub	1.21Å	1.22Å
C9	C10	sing	1.53Å	1.55Å
C9	C16	sing	1.50Å	1.50Å
C10	O	sing	1.44Å	1.46Å
C16	C15	doub	1.38Å	1.39Å	Aromatic
C16	C11	sing	1.39Å	1.38Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
O	C11	sing	1.36Å	1.38Å
C11	C12	doub	1.39Å	1.38Å	Aromatic
C14	CL	sing	1.74Å	1.75Å
C14	C13	doub	1.38Å	1.39Å	Aromatic
C12	C13	sing	1.38Å	1.39Å	Aromatic
C4	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.09Å	1.10Å
C7	H4	sing	1.09Å	1.10Å
C8	H5	sing	1.09Å	1.10Å
C8	H6	sing	1.09Å	1.10Å
C10	H7	sing	1.09Å	1.10Å
C10	H8	sing	1.09Å	1.10Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C19	H12	sing	1.08Å	1.08Å
C2	H13	sing	1.08Å	1.08Å
C1	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	C2	C3	120.8°	119.6°
C2	C1	C	119.0°	121.1°
C1	C2	H13	119.6°	120.2°
C2	C1	H14	120.5°	119.4°
C2	C3	C4	123.2°	122.0°
C2	C3	C18	119.0°	119.3°
C3	C2	H13	119.6°	120.2°
C3	C4	N	124.2°	120.2°
C4	C3	C18	117.8°	118.7°
C3	C4	H1	117.9°	119.9°
C4	N	C5	117.4°	122.8°
N	C4	H1	117.9°	119.9°
C1	C	F	118.2°	119.5°
C1	C	C19	123.6°	120.9°
C	C1	H14	120.5°	119.5°
C3	C18	C19	118.7°	119.6°
C3	C18	C6	117.8°	118.2°
N	C5	C6	125.0°	121.6°
N	C5	H2	117.5°	119.2°
F	C	C19	118.2°	119.6°
C	C19	C18	118.9°	119.5°
C	C19	H12	120.6°	120.2°
C19	C18	C6	123.5°	122.1°
C18	C19	H12	120.5°	120.3°
C18	C6	C5	117.7°	118.4°
C18	C6	N1	120.3°	120.8°
C5	C6	N1	121.8°	120.8°
C6	C5	H2	117.5°	119.2°
N1	C7	C8	103.7°	105.5°
C7	N1	C6	121.6°	124.4°
C7	N1	C17	113.1°	111.3°
N1	C7	H3	110.9°	110.2°
N1	C7	H4	110.9°	110.2°
C7	C8	C9	104.6°	101.5°
C8	C7	H3	110.9°	110.3°
C8	C7	H4	110.9°	110.2°
C7	C8	H5	110.6°	111.0°
C7	C8	H6	110.7°	111.1°
C6	N1	C17	125.2°	124.3°
N1	C17	C9	108.4°	109.6°
N1	C17	O1	125.7°	125.3°
C8	C9	C17	102.6°	105.7°
C8	C9	C10	118.0°	111.4°
C8	C9	C16	112.1°	111.9°
C9	C8	H5	110.7°	111.0°
C9	C8	H6	110.7°	111.0°
C9	C17	O1	126.0°	125.2°
C17	C9	C10	111.1°	112.1°
C17	C9	C16	112.8°	112.6°
C10	C9	C16	100.6°	103.3°
C9	C10	O	107.4°	102.5°
C9	C10	H7	110.0°	110.8°
C9	C10	H8	110.0°	110.9°
C9	C16	C15	130.8°	133.0°
C9	C16	C11	108.7°	106.5°
C10	O	C11	106.7°	109.3°
O	C10	H7	110.0°	110.8°
O	C10	H8	110.0°	110.8°
C15	C16	C11	120.1°	120.5°
C16	C15	C14	118.2°	120.2°
C16	C15	H10	120.9°	119.9°
C16	C11	O	113.1°	111.3°
C16	C11	C12	121.2°	118.9°
C15	C14	CL	118.9°	120.2°
C15	C14	C13	121.9°	119.7°
C14	C15	H10	120.9°	119.9°
O	C11	C12	125.6°	129.8°
C11	C12	C13	118.9°	120.4°
C11	C12	H11	120.5°	119.8°
CL	C14	C13	119.2°	120.1°
C14	C13	C12	119.5°	120.3°
C14	C13	H9	120.2°	119.9°
C12	C13	H9	120.2°	119.9°
C13	C12	H11	120.5°	119.8°
H3	C7	H4	109.4°	110.3°
H5	C8	H6	109.5°	110.9°
H7	C10	H8	109.5°	110.7°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	C2	C3	H13	180.0°	180.0°
C1	C2	C3	C4	177.6°	180.0°
C2	C1	C	H14	180.0°	180.0°
C1	C2	C3	C18	0.8°	0.0°
C2	C1	C	F	177.0°	180.0°
C2	C1	C	C19	0.8°	0.1°
C2	C3	C4	C18	178.4°	180.0°
C2	C3	C4	N	178.4°	179.9°
C3	C2	C1	C	0.0°	0.1°
C2	C3	C18	C19	0.8°	0.0°
C2	C3	C18	C6	178.6°	180.0°
C2	C3	C4	H1	1.7°	0.3°
C3	C2	C1	H14	180.0°	180.0°
C3	C4	N	H1	180.0°	179.8°
C3	C4	N	C5	0.5°	0.0°
C4	C3	C18	C19	177.6°	180.0°
C4	C3	C18	C6	0.1°	0.0°
C4	C3	C2	H13	2.4°	0.0°
N	C4	C3	C18	0.0°	0.0°
C4	N	C5	C6	0.8°	0.0°
C4	N	C5	H2	179.2°	179.9°
C1	C	F	C19	178.0°	179.9°
C1	C	C19	C18	0.8°	0.0°
C1	C	C19	H12	179.2°	180.0°
C	C1	C2	H13	180.0°	180.0°
C3	C18	C19	C	0.0°	0.0°
C3	C18	C19	C6	177.7°	180.0°
C3	C18	C6	C5	0.2°	0.0°
C3	C18	C6	N1	175.1°	180.0°
C18	C3	C4	H1	180.0°	179.8°
C3	C18	C19	H12	179.9°	180.0°
C18	C3	C2	H13	179.2°	180.0°
N	C5	C6	C18	0.7°	0.0°
N	C5	C6	H2	180.0°	179.9°
N	C5	C6	N1	174.5°	180.0°
C5	N	C4	H1	179.5°	179.8°
F	C	C19	C18	177.1°	180.0°
F	C	C19	H12	2.9°	0.0°
F	C	C1	H14	3.0°	0.0°
C	C19	C18	H12	180.0°	180.0°
C	C19	C18	C6	177.7°	180.0°
C19	C	C1	H14	179.1°	180.0°
C19	C18	C6	C5	177.8°	180.0°
C19	C18	C6	N1	2.5°	0.0°
C18	C6	C5	N1	175.2°	179.9°
C18	C6	N1	C7	90.4°	90.2°
C18	C6	N1	C17	90.5°	90.0°
C18	C6	C5	H2	179.4°	179.9°
C6	C18	C19	H12	2.3°	0.0°
C5	C6	N1	C7	94.5°	89.7°
C5	C6	N1	C17	84.5°	90.0°
N1	C7	C8	H3	119.1°	119.0°
N1	C7	C8	H4	119.1°	119.0°
C7	N1	C6	C17	179.1°	179.7°
N1	C7	C8	C9	24.8°	24.3°
C7	N1	C17	C9	4.2°	1.2°
C7	N1	C17	O1	175.6°	179.0°
N1	C7	H3	H4	122.7°	122.0°
N1	C7	C8	H5	144.0°	142.4°
N1	C7	C8	H6	94.5°	93.7°
C8	C7	N1	C6	165.8°	162.9°
C8	C7	N1	C17	13.4°	16.8°
C7	C8	C9	H5	119.2°	118.0°
C7	C8	C9	H6	119.2°	118.1°
C7	C8	C9	C17	26.9°	23.6°
C7	C8	C9	C10	95.6°	98.4°
C7	C8	C9	C16	148.2°	146.5°
C8	C7	H3	H4	122.7°	122.0°
C7	C8	H5	H6	122.2°	124.0°
C6	N1	C17	C9	176.7°	178.5°
C6	N1	C17	O1	3.6°	1.2°
N1	C6	C5	H2	5.4°	0.1°
C6	N1	C7	H3	75.1°	78.1°
C6	N1	C7	H4	46.7°	44.0°
N1	C17	C9	C8	19.6°	15.0°
N1	C17	C9	O1	179.7°	179.8°
N1	C17	C9	C10	107.5°	106.5°
N1	C17	C9	C16	140.4°	137.5°
C17	N1	C7	H3	105.7°	102.2°
C17	N1	C7	H4	132.4°	135.8°
C8	C9	C17	C10	127.1°	121.5°
C8	C9	C17	C16	120.8°	122.4°
C8	C9	C17	O1	160.2°	164.7°
C8	C9	C10	C16	122.2°	120.3°
C8	C9	C10	O	140.4°	96.2°
C8	C9	C16	C15	43.3°	74.6°
C8	C9	C16	C11	143.2°	105.5°
C9	C8	C7	H3	94.3°	94.7°
C9	C8	C7	H4	143.9°	143.3°
C9	C8	H5	H6	122.3°	123.9°
C8	C9	C10	H7	99.9°	145.5°
C8	C9	C10	H8	20.7°	22.1°
C17	C9	C10	C16	119.7°	121.5°
C17	C9	C10	O	101.5°	145.6°
C17	C9	C16	C15	72.0°	44.2°
C17	C9	C16	C11	101.5°	135.7°
C17	C9	C8	H5	146.1°	141.6°
C17	C9	C8	H6	92.3°	94.5°
C17	C9	C10	H7	18.2°	27.3°
C17	C9	C10	H8	138.8°	96.0°
O1	C17	C9	C10	72.8°	73.7°
O1	C17	C9	C16	39.3°	42.3°
C9	C10	O	H7	119.7°	118.2°
C9	C10	O	H8	119.7°	118.4°
C10	C9	C16	C15	169.6°	165.4°
C10	C9	C16	C11	16.9°	14.5°
C9	C10	O	C11	13.4°	26.4°
C10	C9	C8	H5	23.6°	19.6°
C10	C9	C8	H6	145.2°	143.5°
C9	C10	H7	H8	120.9°	123.5°
C16	C9	C10	O	18.2°	24.1°
C9	C16	C15	C11	172.9°	179.9°
C9	C16	C15	C14	170.1°	179.4°
C9	C16	C11	O	10.0°	1.4°
C9	C16	C11	C12	172.2°	179.3°
C16	C9	C8	H5	92.6°	95.5°
C16	C9	C8	H6	29.0°	28.4°
C16	C9	C10	H7	137.9°	94.2°
C16	C9	C10	H8	101.5°	142.5°
C9	C16	C15	H10	9.9°	0.6°
C10	O	C11	C16	2.4°	18.4°
C10	O	C11	C12	175.2°	162.4°
O	C10	H7	H8	121.0°	123.4°
C16	C15	C14	H10	180.0°	179.9°
C15	C16	C11	O	175.6°	178.7°
C15	C16	C11	C12	2.1°	0.6°
C16	C15	C14	CL	176.7°	180.0°
C16	C15	C14	C13	1.7°	0.0°
C11	C16	C15	C14	2.8°	0.5°
C16	C11	O	C12	177.7°	179.2°
C16	C11	C12	C13	0.3°	0.4°
C11	C16	C15	H10	177.2°	179.5°
C16	C11	C12	H11	179.7°	179.6°
C15	C14	CL	C13	178.4°	180.0°
C15	C14	C13	C12	0.0°	0.2°
C15	C14	C13	H9	180.0°	179.8°
O	C11	C12	C13	177.2°	178.8°
C11	O	C10	H7	133.1°	91.9°
C11	O	C10	H8	106.2°	144.8°
O	C11	C12	H11	2.8°	1.3°
C11	C12	C13	C14	0.7°	0.0°
C11	C12	C13	H11	180.0°	180.0°
C11	C12	C13	H9	179.2°	180.0°
CL	C14	C13	C12	178.4°	179.8°
CL	C14	C13	H9	1.6°	0.2°
CL	C14	C15	H10	3.3°	0.1°
C14	C13	C12	H9	180.0°	179.9°
C13	C14	C15	H10	178.3°	179.9°
C14	C13	C12	H11	179.2°	180.0°
H3	C7	C8	H5	24.9°	23.4°
H3	C7	C8	H6	146.4°	147.3°
H4	C7	C8	H5	96.9°	98.7°
H4	C7	C8	H6	24.6°	25.2°
H9	C13	C12	H11	0.8°	0.1°
H13	C2	C1	H14	0.1°	0.0°

Release date:	2023-11-08
Definition date:	2023-08-21
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GL1