RJX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C3	C2	doub	1.36Å	1.36Å	Aromatic
C3	C4	sing	1.41Å	1.41Å	Aromatic
O1	C	doub	1.22Å	1.23Å
C2	C1	sing	1.41Å	1.40Å	Aromatic
C5	C4	doub	1.40Å	1.42Å	Aromatic
C5	N	sing	1.31Å	1.33Å	Aromatic
C	C1	sing	1.48Å	1.49Å
C	O	sing	1.35Å	1.31Å
C4	C16	sing	1.42Å	1.42Å	Aromatic
C1	C17	doub	1.39Å	1.38Å	Aromatic
N	C6	doub	1.32Å	1.34Å	Aromatic
C16	C17	sing	1.40Å	1.42Å	Aromatic
C16	C7	doub	1.41Å	1.43Å	Aromatic
C6	C7	sing	1.38Å	1.40Å	Aromatic
C7	N1	sing	1.39Å	1.41Å
N1	C8	sing	1.35Å	1.35Å
C8	C9	sing	1.51Å	1.52Å
C8	O2	doub	1.21Å	1.23Å
C9	C10	sing	1.51Å	1.51Å
C10	C15	doub	1.38Å	1.39Å	Aromatic
C10	C11	sing	1.38Å	1.39Å	Aromatic
C15	C14	sing	1.38Å	1.38Å	Aromatic
C11	C12	doub	1.38Å	1.39Å	Aromatic
C14	CL	sing	1.74Å	1.74Å
C14	C13	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
C5	H2	sing	1.08Å	1.08Å
C6	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
C12	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C9	H9	sing	1.09Å	1.10Å
C9	H10	sing	1.09Å	1.10Å
C3	H11	sing	1.08Å	1.08Å
C2	H12	sing	1.08Å	1.08Å
O	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C2	C3	C4	120.9°	119.9°
C3	C2	C1	120.9°	120.9°
C2	C3	H11	119.6°	120.0°
C3	C2	H12	119.5°	119.6°
C3	C4	C5	123.3°	121.7°
C3	C4	C16	118.9°	119.7°
C4	C3	H11	119.6°	120.1°
O1	C	C1	121.2°	120.0°
O1	C	O	122.9°	120.0°
C2	C1	C	119.5°	119.8°
C2	C1	C17	119.6°	120.5°
C1	C2	H12	119.5°	119.5°
C4	C5	N	124.2°	120.3°
C5	C4	C16	117.8°	118.7°
C4	C5	H2	117.9°	119.9°
C5	N	C6	117.5°	122.9°
N	C5	H2	117.9°	119.8°
C1	C	O	115.9°	120.0°
C	C1	C17	120.8°	119.7°
C	O	H13	109.5°	117.0°
C4	C16	C17	118.4°	119.8°
C4	C16	C7	117.9°	118.2°
C1	C17	C16	121.2°	119.2°
C1	C17	H6	119.4°	120.4°
N	C6	C7	125.0°	121.5°
N	C6	H3	117.5°	119.2°
C17	C16	C7	123.6°	122.0°
C16	C17	H6	119.4°	120.4°
C16	C7	C6	117.7°	118.4°
C16	C7	N1	118.3°	120.8°
C6	C7	N1	124.0°	120.8°
C7	C6	H3	117.5°	119.3°
C7	N1	C8	127.8°	120.0°
C7	N1	H1	116.1°	120.0°
N1	C8	C9	114.7°	120.0°
N1	C8	O2	123.5°	120.0°
C8	N1	H1	116.1°	120.1°
C9	C8	O2	121.8°	120.0°
C8	C9	C10	112.4°	109.5°
C8	C9	H9	108.7°	109.4°
C8	C9	H10	108.7°	109.5°
C9	C10	C15	120.2°	120.0°
C9	C10	C11	120.8°	120.0°
C10	C9	H9	108.8°	109.5°
C10	C9	H10	108.7°	109.5°
C15	C10	C11	118.8°	120.0°
C10	C15	C14	119.7°	120.0°
C10	C15	H5	120.2°	120.0°
C10	C11	C12	120.9°	120.0°
C10	C11	H8	119.6°	120.0°
C15	C14	CL	119.0°	120.0°
C15	C14	C13	121.7°	120.0°
C14	C15	H5	120.2°	120.0°
C11	C12	C13	120.3°	120.0°
C11	C12	H7	119.9°	120.0°
C12	C11	H8	119.6°	120.0°
CL	C14	C13	119.3°	120.0°
C14	C13	C12	118.6°	120.0°
C14	C13	H4	120.7°	120.0°
C12	C13	H4	120.7°	120.0°
C13	C12	H7	119.8°	120.0°
H9	C9	H10	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C2	C3	C4	H11	180.0°	180.0°
C3	C2	C1	H12	180.0°	180.0°
C2	C3	C4	C5	177.1°	179.7°
C3	C2	C1	C	174.3°	180.0°
C2	C3	C4	C16	1.7°	0.0°
C3	C2	C1	C17	2.0°	0.2°
C4	C3	C2	C1	0.1°	0.0°
C3	C4	C5	C16	178.8°	179.8°
C3	C4	C5	N	179.5°	179.8°
C3	C4	C16	C17	1.2°	0.2°
C3	C4	C16	C7	179.9°	179.7°
C3	C4	C5	H2	0.5°	0.3°
C4	C3	C2	H12	179.9°	180.0°
O1	C	C1	C2	7.8°	180.0°
O1	C	C1	O	177.9°	180.0°
O1	C	C1	C17	175.9°	0.2°
O1	C	O	H13	0.0°	0.0°
C2	C1	C	C17	176.2°	179.8°
C2	C1	C	O	170.1°	0.0°
C2	C1	C17	C16	2.5°	0.5°
C2	C1	C17	H6	177.5°	180.0°
C1	C2	C3	H11	179.9°	180.0°
C4	C5	N	H2	180.0°	180.0°
C4	C5	N	C6	0.1°	0.0°
C5	C4	C16	C17	177.6°	180.0°
C5	C4	C16	C7	1.1°	0.0°
C5	C4	C3	H11	3.0°	0.3°
N	C5	C4	C16	0.7°	0.0°
C5	N	C6	C7	0.6°	0.0°
C5	N	C6	H3	179.4°	180.0°
C	C1	C17	C16	173.7°	179.8°
C	C1	C17	H6	6.3°	0.2°
C	C1	C2	H12	5.8°	0.0°
C1	C	O	H13	177.9°	180.0°
O	C	C1	C17	6.2°	179.7°
C4	C16	C17	C1	0.9°	0.5°
C4	C16	C17	C7	178.6°	180.0°
C4	C16	C7	C6	0.7°	0.0°
C4	C16	C7	N1	177.6°	180.0°
C16	C4	C5	H2	179.3°	180.0°
C4	C16	C17	H6	179.1°	180.0°
C16	C4	C3	H11	178.3°	180.0°
C1	C17	C16	H6	180.0°	179.6°
C1	C17	C16	C7	177.7°	179.5°
C17	C1	C2	H12	178.0°	179.8°
N	C6	C7	C16	0.2°	0.0°
N	C6	C7	H3	180.0°	180.0°
N	C6	C7	N1	178.4°	179.9°
C6	N	C5	H2	179.9°	180.0°
C17	C16	C7	C6	178.0°	180.0°
C17	C16	C7	N1	3.8°	0.1°
C16	C7	C6	N1	178.1°	179.9°
C16	C7	N1	C8	98.8°	145.3°
C16	C7	N1	H1	81.2°	34.4°
C16	C7	C6	H3	179.8°	180.0°
C7	C16	C17	H6	2.3°	0.1°
C6	C7	N1	C8	79.3°	34.8°
C6	C7	N1	H1	100.7°	145.5°
C7	N1	C8	H1	180.0°	179.7°
C7	N1	C8	C9	171.5°	175.2°
C7	N1	C8	O2	6.5°	4.8°
N1	C7	C6	H3	1.6°	0.1°
N1	C8	C9	O2	178.1°	180.0°
N1	C8	C9	C10	165.6°	180.0°
N1	C8	C9	H9	74.0°	60.0°
N1	C8	C9	H10	45.1°	60.0°
C8	C9	C10	H9	120.4°	120.0°
C8	C9	C10	H10	120.4°	120.0°
C8	C9	C10	C15	89.5°	90.0°
C8	C9	C10	C11	85.2°	90.3°
C9	C8	N1	H1	8.5°	4.5°
C8	C9	H9	H10	118.6°	120.0°
O2	C8	C9	C10	12.5°	0.0°
O2	C8	N1	H1	173.5°	175.5°
O2	C8	C9	H9	107.9°	120.0°
O2	C8	C9	H10	132.9°	120.0°
C9	C10	C15	C11	174.8°	179.8°
C9	C10	C15	C14	172.0°	179.7°
C9	C10	C11	C12	172.2°	179.7°
C9	C10	C15	H5	8.0°	0.2°
C9	C10	C11	H8	7.7°	0.2°
C10	C9	H9	H10	118.7°	120.0°
C10	C15	C14	H5	180.0°	179.9°
C15	C10	C11	C12	2.5°	0.1°
C10	C15	C14	CL	180.0°	180.0°
C10	C15	C14	C13	0.7°	0.0°
C15	C10	C11	H8	177.5°	180.0°
C15	C10	C9	H9	150.1°	30.0°
C15	C10	C9	H10	30.9°	150.0°
C11	C10	C15	C14	2.8°	0.1°
C10	C11	C12	H8	180.0°	180.0°
C10	C11	C12	C13	0.2°	0.1°
C11	C10	C15	H5	177.2°	180.0°
C10	C11	C12	H7	179.8°	180.0°
C11	C10	C9	H9	35.2°	149.8°
C11	C10	C9	H10	154.4°	29.8°
C15	C14	CL	C13	179.3°	180.0°
C15	C14	C13	C12	1.7°	0.0°
C15	C14	C13	H4	178.3°	180.0°
C11	C12	C13	C14	1.9°	0.0°
C11	C12	C13	H7	180.0°	180.0°
C11	C12	C13	H4	178.1°	179.9°
CL	C14	C13	C12	177.7°	180.0°
CL	C14	C13	H4	2.3°	0.0°
CL	C14	C15	H5	0.0°	0.0°
C14	C13	C12	H4	180.0°	180.0°
C13	C14	C15	H5	179.3°	180.0°
C14	C13	C12	H7	178.1°	180.0°
C13	C12	C11	H8	179.8°	180.0°
H4	C13	C12	H7	1.9°	0.0°
H7	C12	C11	H8	0.2°	0.0°
H11	C3	C2	H12	0.1°	0.1°

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