RJ3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O	C	doub	1.21Å	1.31Å
O1	C	sing	1.35Å	1.23Å
C	C1	sing	1.48Å	1.49Å
C1	C17	doub	1.39Å	1.37Å	Aromatic
C1	C2	sing	1.41Å	1.41Å	Aromatic
C17	C16	sing	1.40Å	1.41Å	Aromatic
C2	C3	doub	1.36Å	1.36Å	Aromatic
C15	C16	doub	1.41Å	1.42Å	Aromatic
C15	N1	sing	1.31Å	1.33Å	Aromatic
C16	C4	sing	1.42Å	1.42Å	Aromatic
N1	C14	doub	1.33Å	1.34Å	Aromatic
C3	C4	sing	1.40Å	1.42Å	Aromatic
C4	C5	doub	1.41Å	1.43Å	Aromatic
C14	C5	sing	1.38Å	1.39Å	Aromatic
C5	N	sing	1.40Å	1.41Å
N	C6	sing	1.35Å	1.35Å
C6	C7	sing	1.51Å	1.52Å
C6	O2	doub	1.21Å	1.23Å
C7	C8	sing	1.51Å	1.51Å
C8	C13	doub	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C12	CL	sing	1.74Å	1.74Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C7	H1	sing	1.09Å	1.10Å
C7	H2	sing	1.09Å	1.10Å
C10	H3	sing	1.08Å	1.08Å
C13	H4	sing	1.08Å	1.08Å
C15	H5	sing	1.08Å	1.08Å
C17	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C9	H8	sing	1.08Å	1.08Å
N	H9	sing	0.97Å	1.00Å
C14	H10	sing	1.08Å	1.08Å
C3	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
O1	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O	C	O1	123.1°	120.0°
O	C	C1	115.3°	120.0°
O1	C	C1	121.6°	120.0°
C	O1	H13	109.5°	117.0°
C	C1	C17	119.7°	119.7°
C	C1	C2	120.9°	119.7°
C17	C1	C2	119.4°	120.6°
C1	C17	C16	121.3°	119.3°
C1	C17	H6	119.4°	120.3°
C1	C2	C3	120.9°	120.8°
C1	C2	H12	119.5°	119.6°
C17	C16	C15	123.3°	121.8°
C17	C16	C4	119.1°	119.5°
C16	C17	H6	119.4°	120.3°
C2	C3	C4	121.1°	119.9°
C2	C3	H11	119.4°	120.0°
C3	C2	H12	119.5°	119.6°
C16	C15	N1	124.2°	120.2°
C15	C16	C4	117.6°	118.7°
C16	C15	H5	117.9°	119.9°
C15	N1	C14	117.6°	122.8°
N1	C15	H5	117.9°	119.9°
C16	C4	C3	118.1°	119.9°
C16	C4	C5	118.1°	118.1°
N1	C14	C5	124.9°	121.6°
N1	C14	H10	117.5°	119.1°
C3	C4	C5	123.8°	121.9°
C4	C3	H11	119.5°	120.1°
C4	C5	C14	117.5°	118.5°
C4	C5	N	118.5°	120.8°
C14	C5	N	123.8°	120.7°
C5	C14	H10	117.5°	119.2°
C5	N	C6	127.6°	120.0°
C5	N	H9	116.2°	119.9°
N	C6	C7	114.4°	120.0°
N	C6	O2	123.5°	120.0°
C6	N	H9	116.2°	120.0°
C7	C6	O2	122.1°	120.0°
C6	C7	C8	112.3°	109.5°
C6	C7	H1	108.8°	109.5°
C6	C7	H2	108.8°	109.5°
C7	C8	C13	120.2°	120.0°
C7	C8	C9	120.8°	120.0°
C8	C7	H1	108.7°	109.4°
C8	C7	H2	108.8°	109.5°
C13	C8	C9	118.8°	120.0°
C8	C13	C12	119.7°	120.0°
C8	C13	H4	120.1°	120.0°
C8	C9	C10	120.8°	120.0°
C8	C9	H8	119.6°	120.0°
C13	C12	CL	119.0°	120.0°
C13	C12	C11	121.7°	120.0°
C12	C13	H4	120.2°	120.1°
C9	C10	C11	120.2°	120.0°
C9	C10	H3	119.9°	120.0°
C10	C9	H8	119.6°	120.0°
CL	C12	C11	119.3°	120.0°
C12	C11	C10	118.6°	120.0°
C12	C11	H7	120.7°	120.0°
C11	C10	H3	119.9°	120.0°
C10	C11	H7	120.7°	120.0°
H1	C7	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O	C	O1	C1	177.8°	180.0°
O	C	C1	C17	164.8°	0.0°
O	C	C1	C2	14.3°	180.0°
O	C	O1	H13	0.0°	0.0°
O1	C	C1	C17	13.2°	180.0°
O1	C	C1	C2	167.7°	0.0°
C	C1	C17	C2	179.1°	180.0°
C	C1	C17	C16	178.5°	180.0°
C	C1	C2	C3	179.7°	180.0°
C	C1	C17	H6	1.5°	0.0°
C	C1	C2	H12	0.3°	0.0°
C1	C	O1	H13	177.9°	180.0°
C1	C17	C16	H6	180.0°	180.0°
C17	C1	C2	C3	0.6°	0.0°
C1	C17	C16	C15	177.6°	180.0°
C1	C17	C16	C4	1.8°	0.0°
C17	C1	C2	H12	179.4°	180.0°
C2	C1	C17	C16	0.6°	0.0°
C1	C2	C3	H12	180.0°	180.0°
C1	C2	C3	C4	0.5°	0.0°
C2	C1	C17	H6	179.4°	180.0°
C1	C2	C3	H11	179.5°	179.9°
C17	C16	C15	C4	179.4°	180.0°
C17	C16	C15	N1	179.4°	180.0°
C17	C16	C4	C3	1.8°	0.0°
C17	C16	C4	C5	178.3°	179.9°
C17	C16	C15	H5	0.6°	0.1°
C2	C3	C4	C16	0.7°	0.1°
C2	C3	C4	H11	180.0°	180.0°
C2	C3	C4	C5	179.4°	180.0°
C16	C15	N1	H5	180.0°	180.0°
C16	C15	N1	C14	0.5°	0.0°
C15	C16	C4	C3	177.6°	180.0°
C15	C16	C4	C5	2.3°	0.0°
C15	C16	C17	H6	2.4°	0.0°
N1	C15	C16	C4	1.2°	0.0°
C15	N1	C14	C5	1.0°	0.1°
C15	N1	C14	H10	179.0°	180.0°
C16	C4	C3	C5	179.9°	179.9°
C16	C4	C5	C14	1.9°	0.1°
C16	C4	C5	N	174.1°	180.0°
C4	C16	C15	H5	178.9°	179.9°
C4	C16	C17	H6	178.2°	180.0°
C16	C4	C3	H11	179.3°	179.9°
N1	C14	C5	C4	0.2°	0.1°
N1	C14	C5	H10	180.0°	179.9°
N1	C14	C5	N	175.5°	180.0°
C14	N1	C15	H5	179.5°	179.9°
C3	C4	C5	C14	178.1°	180.0°
C3	C4	C5	N	6.0°	0.1°
C4	C3	C2	H12	179.5°	180.0°
C4	C5	C14	N	175.7°	179.9°
C4	C5	N	C6	100.8°	155.1°
C4	C5	N	H9	79.2°	24.8°
C4	C5	C14	H10	179.8°	180.0°
C5	C4	C3	H11	0.7°	0.0°
C14	C5	N	C6	74.9°	24.8°
C14	C5	N	H9	105.1°	155.3°
C5	N	C6	H9	180.0°	179.9°
C5	N	C6	C7	171.9°	174.4°
C5	N	C6	O2	7.3°	5.5°
N	C5	C14	H10	4.4°	0.1°
N	C6	C7	O2	179.2°	179.9°
N	C6	C7	C8	162.8°	180.0°
N	C6	C7	H1	76.8°	60.1°
N	C6	C7	H2	42.4°	59.9°
C6	C7	C8	H1	120.4°	120.0°
C6	C7	C8	H2	120.4°	120.0°
C6	C7	C8	C13	83.0°	89.9°
C6	C7	C8	C9	93.0°	90.3°
C6	C7	H1	H2	118.8°	120.0°
C7	C6	N	H9	8.1°	5.6°
O2	C6	C7	C8	16.4°	0.0°
O2	C6	C7	H1	104.0°	120.0°
O2	C6	C7	H2	136.8°	120.0°
O2	C6	N	H9	172.6°	174.4°
C7	C8	C13	C9	176.2°	179.8°
C7	C8	C13	C12	174.4°	180.0°
C7	C8	C9	C10	174.4°	179.7°
C8	C7	H1	H2	118.7°	120.0°
C7	C8	C13	H4	5.6°	0.1°
C7	C8	C9	H8	5.6°	0.1°
C8	C13	C12	H4	180.0°	179.9°
C13	C8	C9	C10	1.7°	0.5°
C8	C13	C12	CL	178.3°	180.0°
C8	C13	C12	C11	0.0°	0.1°
C13	C8	C7	H1	156.6°	30.1°
C13	C8	C7	H2	37.4°	150.0°
C13	C8	C9	H8	178.3°	179.8°
C9	C8	C13	C12	1.8°	0.2°
C8	C9	C10	H8	180.0°	179.8°
C8	C9	C10	C11	0.1°	0.5°
C9	C8	C7	H1	27.4°	149.7°
C9	C8	C7	H2	146.5°	29.8°
C8	C9	C10	H3	179.9°	179.8°
C9	C8	C13	H4	178.2°	179.8°
C13	C12	CL	C11	178.3°	180.0°
C13	C12	C11	C10	1.8°	0.0°
C13	C12	C11	H7	178.2°	179.7°
C9	C10	C11	C12	1.9°	0.3°
C9	C10	C11	H3	180.0°	179.7°
C9	C10	C11	H7	178.1°	180.0°
CL	C12	C11	C10	176.5°	180.0°
CL	C12	C13	H4	1.7°	0.0°
CL	C12	C11	H7	3.5°	0.3°
C12	C11	C10	H7	180.0°	179.7°
C12	C11	C10	H3	178.1°	180.0°
C11	C12	C13	H4	180.0°	180.0°
C11	C10	C9	H8	179.9°	179.7°
H3	C10	C11	H7	1.9°	0.3°
H3	C10	C9	H8	0.1°	0.0°
H11	C3	C2	H12	0.5°	0.0°

Release date:	2023-11-08
Definition date:	2023-08-22
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GME