KIE

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N1	C3	doub	1.33Å	1.33Å	Aromatic
N1	C4	sing	1.33Å	1.32Å	Aromatic
N2	C3	sing	1.32Å	1.35Å	Aromatic
N2	C5	doub	1.34Å	1.36Å	Aromatic
C3	N11	sing	1.39Å	1.39Å
C4	C6	doub	1.40Å	1.43Å	Aromatic
C4	S10	sing	1.76Å	1.75Å
C5	C6	sing	1.40Å	1.42Å	Aromatic
C5	N8	sing	1.35Å	1.37Å	Aromatic
C6	N7	sing	1.38Å	1.40Å	Aromatic
N7	C9	sing	1.35Å	1.31Å	Aromatic
N8	C9	doub	1.30Å	1.39Å	Aromatic
S10	C12	sing	1.76Å	1.74Å
N11	C19	sing	1.47Å	1.47Å
N11	C20	sing	1.46Å	1.47Å
C12	C15	doub	1.39Å	1.38Å	Aromatic
C12	C16	sing	1.39Å	1.37Å	Aromatic
C13	C17	doub	1.38Å	1.41Å	Aromatic
C13	F14	sing	1.35Å	1.40Å
C13	C18	sing	1.38Å	1.39Å	Aromatic
C15	C17	sing	1.38Å	1.39Å	Aromatic
C16	C18	doub	1.38Å	1.38Å	Aromatic
C19	C21	sing	1.53Å	1.54Å
C15	H1	sing	1.08Å	1.08Å
C17	H2	sing	1.08Å	1.08Å
C20	H3	sing	1.09Å	1.10Å
C20	H4	sing	1.09Å	1.10Å
C20	H5	sing	1.09Å	1.10Å
C21	H6	sing	1.09Å	1.10Å
C21	H7	sing	1.09Å	1.10Å
C21	H8	sing	1.09Å	1.10Å
N7	H9	sing	0.97Å	1.00Å
C9	H11	sing	1.08Å	1.08Å
C16	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å
C19	H14	sing	1.09Å	1.10Å
C19	H15	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C3	N1	C4	122.1°	121.1°
N1	C3	N2	122.1°	122.4°
N1	C3	N11	114.6°	118.8°
N1	C4	C6	119.7°	118.6°
N1	C4	S10	119.8°	120.7°
C3	N2	C5	119.2°	120.4°
N2	C3	N11	123.0°	118.8°
N2	C5	C6	120.6°	118.8°
N2	C5	N8	136.7°	134.4°
C3	N11	C19	122.6°	120.0°
C3	N11	C20	118.9°	120.0°
C6	C4	S10	120.6°	120.7°
C4	C6	C5	116.3°	118.7°
C4	C6	N7	134.4°	135.2°
C4	S10	C12	95.3°	100.0°
C6	C5	N8	102.7°	106.8°
C5	C6	N7	109.3°	106.1°
C5	N8	C9	111.5°	109.8°
C6	N7	C9	108.2°	107.1°
C6	N7	H9	125.9°	126.5°
N7	C9	N8	108.3°	110.1°
C9	N7	H9	125.9°	126.4°
N7	C9	H11	125.8°	124.9°
N8	C9	H11	125.8°	125.0°
S10	C12	C15	121.2°	120.0°
S10	C12	C16	118.0°	120.1°
C19	N11	C20	117.4°	120.0°
N11	C19	C21	107.0°	109.5°
N11	C19	H14	110.1°	109.5°
N11	C19	H15	110.1°	109.5°
N11	C20	H3	109.5°	109.5°
N11	C20	H4	109.5°	109.5°
N11	C20	H5	109.5°	109.5°
C15	C12	C16	120.9°	119.9°
C12	C15	C17	118.0°	119.9°
C12	C15	H1	121.0°	120.0°
C12	C16	C18	120.6°	120.0°
C12	C16	H12	119.7°	120.0°
C17	C13	F14	123.6°	119.9°
C17	C13	C18	116.7°	120.1°
C13	C17	C15	122.5°	120.1°
C13	C17	H2	118.8°	120.0°
F14	C13	C18	119.6°	120.0°
C13	C18	C16	121.3°	120.0°
C13	C18	H13	119.3°	120.0°
C17	C15	H1	121.0°	120.0°
C15	C17	H2	118.8°	119.9°
C18	C16	H12	119.7°	120.0°
C16	C18	H13	119.4°	120.0°
C19	C21	H6	109.5°	109.5°
C19	C21	H7	109.5°	109.5°
C19	C21	H8	109.5°	109.5°
C21	C19	H14	110.1°	109.5°
C21	C19	H15	110.1°	109.5°
H3	C20	H4	109.4°	109.5°
H3	C20	H5	109.5°	109.4°
H4	C20	H5	109.5°	109.5°
H6	C21	H7	109.4°	109.5°
H6	C21	H8	109.4°	109.4°
H7	C21	H8	109.5°	109.4°
H14	C19	H15	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N1	C3	N2	N11	173.8°	180.0°
N1	C3	N2	C5	0.3°	0.1°
C3	N1	C4	C6	1.2°	0.0°
C3	N1	C4	S10	179.6°	180.0°
N1	C3	N11	C19	171.9°	174.9°
N1	C3	N11	C20	4.0°	5.1°
C4	N1	C3	N2	0.3°	0.0°
C4	N1	C3	N11	174.5°	180.0°
N1	C4	C6	S10	179.1°	179.9°
N1	C4	C6	C5	2.1°	0.1°
N1	C4	C6	N7	177.3°	180.0°
N1	C4	S10	C12	14.6°	67.7°
C3	N2	C5	C6	1.3°	0.1°
C3	N2	C5	N8	178.5°	180.0°
N2	C3	N11	C19	2.3°	5.1°
N2	C3	N11	C20	170.3°	174.9°
C5	N2	C3	N11	174.1°	179.9°
N2	C5	C6	C4	2.2°	0.1°
N2	C5	C6	N8	178.0°	179.9°
N2	C5	C6	N7	177.4°	180.0°
N2	C5	N8	C9	177.7°	180.0°
C3	N11	C19	C20	168.1°	180.0°
C3	N11	C19	C21	127.2°	90.0°
C3	N11	C20	H3	180.0°	94.7°
C3	N11	C20	H4	60.0°	145.3°
C3	N11	C20	H5	60.0°	25.3°
C3	N11	C19	H14	7.6°	30.0°
C3	N11	C19	H15	113.2°	150.0°
C4	C6	C5	N7	179.6°	180.0°
C4	C6	C5	N8	179.8°	180.0°
C4	C6	N7	C9	179.3°	179.9°
C6	C4	S10	C12	166.2°	112.3°
C4	C6	N7	H9	0.7°	0.0°
S10	C4	C6	C5	178.7°	180.0°
S10	C4	C6	N7	1.8°	0.1°
C4	S10	C12	C15	116.8°	173.5°
C4	S10	C12	C16	62.2°	7.1°
C5	C6	N7	C9	1.2°	0.0°
C6	C5	N8	C9	0.1°	0.1°
C5	C6	N7	H9	178.8°	180.0°
N8	C5	C6	N7	0.7°	0.1°
C5	N8	C9	N7	0.9°	0.1°
C5	N8	C9	H11	179.1°	180.0°
C6	N7	C9	H9	180.0°	180.0°
C6	N7	C9	N8	1.3°	0.1°
C6	N7	C9	H11	178.7°	179.9°
N7	C9	N8	H11	180.0°	179.9°
N8	C9	N7	H9	178.7°	180.0°
S10	C12	C15	C16	179.0°	179.4°
S10	C12	C15	C17	179.5°	179.9°
S10	C12	C16	C18	179.8°	179.7°
S10	C12	C15	H1	0.5°	0.0°
S10	C12	C16	H12	0.2°	0.0°
N11	C19	C21	H14	119.6°	120.0°
N11	C19	C21	H15	119.6°	120.1°
C19	N11	C20	H3	11.5°	85.3°
C19	N11	C20	H4	131.4°	34.7°
C19	N11	C20	H5	108.6°	154.7°
N11	C19	C21	H6	180.0°	60.0°
N11	C19	C21	H7	60.0°	60.0°
N11	C19	C21	H8	60.0°	180.0°
N11	C19	H14	H15	121.2°	120.0°
C20	N11	C19	C21	40.9°	90.0°
N11	C20	H3	H4	120.0°	120.1°
N11	C20	H3	H5	120.0°	120.0°
N11	C20	H4	H5	120.0°	120.0°
C20	N11	C19	H14	160.5°	150.0°
C20	N11	C19	H15	78.7°	30.0°
C12	C15	C17	C13	0.1°	0.1°
C12	C15	C17	H1	180.0°	180.0°
C15	C12	C16	C18	1.2°	0.9°
C12	C15	C17	H2	179.9°	180.0°
C15	C12	C16	H12	178.8°	179.4°
C12	C16	C18	C13	1.4°	0.6°
C16	C12	C15	C17	0.5°	0.6°
C12	C16	C18	H12	180.0°	179.7°
C16	C12	C15	H1	179.5°	179.4°
C12	C16	C18	H13	178.6°	179.4°
C17	C13	F14	C18	179.0°	179.7°
C13	C17	C15	H2	180.0°	179.9°
C17	C13	C18	C16	0.7°	0.0°
C13	C17	C15	H1	179.9°	179.9°
C17	C13	C18	H13	179.2°	180.0°
F14	C13	C17	C15	179.0°	180.0°
F14	C13	C18	C16	178.4°	179.7°
F14	C13	C17	H2	1.0°	0.0°
F14	C13	C18	H13	1.7°	0.3°
C18	C13	C17	C15	0.0°	0.2°
C13	C18	C16	H13	180.0°	180.0°
C18	C13	C17	H2	179.9°	179.7°
C13	C18	C16	H12	178.7°	179.7°
C19	C21	H6	H7	120.0°	120.0°
C19	C21	H6	H8	120.0°	120.0°
C19	C21	H7	H8	120.0°	120.0°
C21	C19	H14	H15	121.1°	120.0°
H1	C15	C17	H2	0.0°	0.0°
H3	C20	H4	H5	120.0°	119.9°
H6	C21	H7	H8	119.9°	120.0°
H6	C21	C19	H14	60.4°	60.0°
H6	C21	C19	H15	60.4°	179.9°
H7	C21	C19	H14	179.6°	180.0°
H7	C21	C19	H15	59.6°	60.0°
H8	C21	C19	H14	59.6°	60.0°
H8	C21	C19	H15	179.7°	60.0°
H9	N7	C9	H11	1.3°	0.1°
H12	C16	C18	H13	1.4°	0.3°

Release date:	2022-10-12
Definition date:	2022-02-03
Last modified:	2022-10-07
Release status:	REL
Processing site:	RCSB
Derived from:	5SKQ