QKI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C7	doub	1.36Å	1.37Å	Aromatic
C6	C5	sing	1.40Å	1.42Å	Aromatic
C4	C5	doub	1.40Å	1.42Å	Aromatic
C4	N1	sing	1.31Å	1.32Å	Aromatic
C7	C8	sing	1.39Å	1.39Å	Aromatic
C5	C10	sing	1.42Å	1.42Å	Aromatic
N1	C3	doub	1.33Å	1.34Å	Aromatic
C8	C9	doub	1.36Å	1.37Å	Aromatic
C10	C9	sing	1.40Å	1.42Å	Aromatic
C10	C2	doub	1.41Å	1.43Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C2	N	sing	1.40Å	1.40Å
N	C1	sing	1.35Å	1.35Å
O	C	sing	1.43Å	1.42Å
C1	C	sing	1.51Å	1.53Å
C1	O1	doub	1.21Å	1.23Å
C	C11	sing	1.51Å	1.51Å
C11	C16	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.38Å	1.38Å	Aromatic
C16	C15	sing	1.38Å	1.38Å	Aromatic
C12	C13	doub	1.38Å	1.38Å	Aromatic
C15	CL1	sing	1.74Å	1.73Å
C15	C14	doub	1.38Å	1.39Å	Aromatic
C13	C14	sing	1.38Å	1.38Å	Aromatic
C14	CL	sing	1.74Å	1.73Å
C4	H1	sing	1.08Å	1.08Å
C6	H2	sing	1.08Å	1.08Å
C7	H3	sing	1.08Å	1.08Å
C8	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.08Å	1.08Å
C16	H7	sing	1.08Å	1.08Å
C	H8	sing	1.09Å	1.10Å
O	H9	sing	0.97Å	0.95Å
N	H10	sing	0.97Å	1.00Å
C9	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C7	C6	C5	120.6°	119.6°
C6	C7	C8	120.6°	121.1°
C7	C6	H2	119.7°	120.2°
C6	C7	H3	119.7°	119.5°
C6	C5	C4	123.3°	122.0°
C6	C5	C10	119.2°	119.3°
C5	C6	H2	119.7°	120.3°
C5	C4	N1	124.4°	120.2°
C4	C5	C10	117.5°	118.7°
C5	C4	H1	117.8°	119.8°
C4	N1	C3	117.6°	122.9°
N1	C4	H1	117.8°	119.9°
C7	C8	C9	120.7°	121.0°
C8	C7	H3	119.7°	119.5°
C7	C8	H4	119.7°	119.5°
C5	C10	C9	118.1°	119.6°
C5	C10	C2	118.0°	118.2°
N1	C3	C2	124.7°	121.5°
N1	C3	H12	117.6°	119.2°
C8	C9	C10	120.9°	119.5°
C9	C8	H4	119.6°	119.5°
C8	C9	H11	119.6°	120.2°
C9	C10	C2	123.9°	122.2°
C10	C9	H11	119.5°	120.3°
C10	C2	C3	117.7°	118.5°
C10	C2	N	118.7°	120.8°
C3	C2	N	123.2°	120.7°
C2	C3	H12	117.6°	119.2°
C2	N	C1	126.9°	120.0°
C2	N	H10	116.6°	120.0°
N	C1	C	117.0°	120.0°
N	C1	O1	123.4°	120.0°
C1	N	H10	116.6°	119.9°
O	C	C1	114.9°	109.5°
O	C	C11	116.8°	109.4°
O	C	H8	98.6°	109.5°
C	O	H9	109.5°	114.0°
C	C1	O1	119.5°	120.0°
C1	C	C11	122.2°	109.5°
C1	C	H8	98.0°	109.5°
C	C11	C16	120.7°	120.0°
C	C11	C12	120.0°	120.0°
C11	C	H8	98.1°	109.5°
C16	C11	C12	119.0°	120.1°
C11	C16	C15	120.2°	120.0°
C11	C16	H7	119.9°	120.0°
C11	C12	C13	120.9°	120.0°
C11	C12	H6	119.5°	120.0°
C16	C15	CL1	119.5°	120.0°
C16	C15	C14	120.0°	119.9°
C15	C16	H7	119.9°	120.0°
C12	C13	C14	119.7°	120.0°
C12	C13	H5	120.1°	120.0°
C13	C12	H6	119.5°	119.9°
CL1	C15	C14	120.5°	120.1°
C15	C14	C13	120.1°	120.0°
C15	C14	CL	120.8°	120.0°
C13	C14	CL	118.8°	120.0°
C14	C13	H5	120.1°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C7	C6	C5	H2	180.0°	180.0°
C7	C6	C5	C4	178.1°	180.0°
C6	C7	C8	H3	180.0°	179.9°
C7	C6	C5	C10	0.5°	0.0°
C6	C7	C8	C9	0.1°	0.0°
C6	C7	C8	H4	179.9°	180.0°
C6	C5	C4	C10	178.6°	180.0°
C6	C5	C4	N1	178.8°	180.0°
C5	C6	C7	C8	0.4°	0.0°
C6	C5	C10	C9	0.1°	0.0°
C6	C5	C10	C2	178.2°	180.0°
C6	C5	C4	H1	1.2°	0.1°
C5	C6	C7	H3	179.6°	179.9°
C5	C4	N1	H1	180.0°	179.9°
C5	C4	N1	C3	0.4°	0.1°
C4	C5	C10	C9	178.6°	180.0°
C4	C5	C10	C2	0.5°	0.0°
C4	C5	C6	H2	1.9°	0.1°
N1	C4	C5	C10	0.2°	0.1°
C4	N1	C3	C2	0.0°	0.0°
C4	N1	C3	H12	180.0°	179.9°
C7	C8	C9	H4	180.0°	180.0°
C7	C8	C9	C10	0.5°	0.0°
C8	C7	C6	H2	179.6°	180.0°
C7	C8	C9	H11	179.5°	180.0°
C5	C10	C9	C8	0.4°	0.0°
C5	C10	C9	C2	178.0°	180.0°
C5	C10	C2	C3	0.8°	0.0°
C5	C10	C2	N	172.3°	180.0°
C10	C5	C4	H1	179.8°	180.0°
C10	C5	C6	H2	179.5°	180.0°
C5	C10	C9	H11	179.6°	180.0°
N1	C3	C2	C10	0.6°	0.0°
N1	C3	C2	H12	180.0°	179.9°
N1	C3	C2	N	172.2°	180.0°
C3	N1	C4	H1	179.6°	179.9°
C8	C9	C10	H11	180.0°	180.0°
C8	C9	C10	C2	177.6°	180.0°
C9	C8	C7	H3	179.9°	179.9°
C9	C10	C2	C3	178.8°	180.0°
C9	C10	C2	N	5.7°	0.0°
C10	C9	C8	H4	179.5°	180.0°
C10	C2	C3	N	172.8°	180.0°
C10	C2	N	C1	79.7°	155.2°
C10	C2	N	H10	100.3°	24.7°
C2	C10	C9	H11	2.4°	0.0°
C10	C2	C3	H12	179.4°	180.0°
C3	C2	N	C1	93.0°	24.8°
C3	C2	N	H10	87.0°	155.3°
C2	N	C1	H10	180.0°	180.0°
C2	N	C1	C	179.8°	174.5°
C2	N	C1	O1	1.4°	5.6°
N	C2	C3	H12	7.9°	0.1°
N	C1	C	O	5.0°	175.0°
N	C1	C	O1	178.8°	179.9°
N	C1	C	C11	156.6°	65.1°
N	C1	C	H8	98.4°	55.0°
O	C	C1	C11	151.6°	119.9°
O	C	C1	H8	103.4°	120.0°
O	C	C1	O1	173.8°	4.9°
O	C	C11	H8	104.0°	120.0°
O	C	C11	C16	58.2°	140.0°
O	C	C11	C12	127.6°	40.3°
C1	C	C11	H8	104.9°	120.0°
C1	C	C11	C16	92.9°	100.0°
C1	C	C11	C12	81.2°	79.6°
C1	C	O	H9	180.0°	60.0°
C	C1	N	H10	0.2°	5.5°
O1	C1	C	C11	22.1°	115.0°
O1	C1	C	H8	82.8°	125.0°
O1	C1	N	H10	178.6°	174.4°
C	C11	C16	C12	174.2°	179.6°
C	C11	C16	C15	172.0°	179.9°
C	C11	C12	C13	171.9°	179.7°
C	C11	C12	H6	8.0°	0.3°
C	C11	C16	H7	8.0°	0.1°
C11	C	O	H9	26.8°	60.0°
C11	C16	C15	H7	180.0°	180.0°
C16	C11	C12	C13	2.3°	0.1°
C11	C16	C15	CL1	178.7°	180.0°
C11	C16	C15	C14	0.1°	0.6°
C16	C11	C12	H6	177.7°	180.0°
C16	C11	C	H8	162.2°	20.0°
C12	C11	C16	C15	2.2°	0.3°
C11	C12	C13	H6	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.1°
C11	C12	C13	H5	179.9°	179.7°
C12	C11	C16	H7	177.8°	179.7°
C12	C11	C	H8	23.6°	160.3°
C16	C15	CL1	C14	178.6°	179.5°
C16	C15	C14	C13	2.3°	0.6°
C16	C15	C14	CL	171.1°	179.5°
C12	C13	C14	C15	2.2°	0.3°
C12	C13	C14	H5	180.0°	179.6°
C12	C13	C14	CL	171.3°	179.7°
CL1	C15	C14	C13	179.1°	179.9°
CL1	C15	C14	CL	7.5°	0.0°
CL1	C15	C16	H7	1.3°	0.0°
C15	C14	C13	CL	173.5°	179.9°
C15	C14	C13	H5	177.8°	180.0°
C14	C15	C16	H7	179.9°	179.4°
C14	C13	C12	H6	179.9°	180.0°
CL	C14	C13	H5	8.7°	0.1°
H2	C6	C7	H3	0.4°	0.0°
H3	C7	C8	H4	0.1°	0.1°
H4	C8	C9	H11	0.6°	0.0°
H5	C13	C12	H6	0.1°	0.3°
H8	C	O	H9	76.9°	180.0°

Release date:	2023-11-08
Definition date:	2023-08-18
Last modified:	2023-11-03
Release status:	REL
Processing site:	RCSB
Derived from:	7GJ6