A1EF5

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.51Å	1.50Å
N4	C5	doub	1.31Å	1.34Å	Aromatic
N4	N3	sing	1.40Å	1.36Å	Aromatic
C5	C7	sing	1.41Å	1.39Å	Aromatic
N3	C2	sing	1.35Å	1.33Å	Aromatic
C7	C2	doub	1.36Å	1.42Å	Aromatic
C7	C8	sing	1.49Å	1.49Å
C2	C1	sing	1.51Å	1.49Å
C8	C24	doub	1.39Å	1.39Å	Aromatic
C8	C9	sing	1.39Å	1.39Å	Aromatic
C24	C22	sing	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.38Å	Aromatic
C22	CL23	sing	1.74Å	1.73Å
C22	C12	doub	1.39Å	1.40Å	Aromatic
C10	C12	sing	1.39Å	1.40Å	Aromatic
C10	CL11	sing	1.74Å	1.73Å
C12	N13	sing	1.40Å	1.43Å
N13	C14	sing	1.39Å	1.37Å
O20	C19	doub	1.22Å	1.25Å
C14	C15	sing	1.38Å	1.43Å	Aromatic
C14	C18	doub	1.38Å	1.38Å	Aromatic
C19	C18	sing	1.41Å	1.50Å
C19	O21	sing	1.35Å	1.26Å
C15	C16	doub	1.33Å	1.37Å	Aromatic
C18	S17	sing	1.76Å	1.72Å	Aromatic
C16	S17	sing	1.71Å	1.72Å	Aromatic
N3	H1	sing	0.97Å	1.00Å
C6	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C15	H5	sing	1.08Å	1.08Å
C24	H6	sing	1.08Å	1.08Å
C1	H7	sing	1.09Å	1.10Å
C1	H8	sing	1.09Å	1.10Å
C1	H9	sing	1.09Å	1.10Å
C16	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N13	H12	sing	0.97Å	1.00Å
O21	H13	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C6	C5	N4	121.9°	126.0°
C6	C5	C7	131.7°	125.9°
C5	C6	H2	109.5°	109.5°
C5	C6	H3	109.5°	109.4°
C5	C6	H4	109.5°	109.5°
C5	N4	N3	112.6°	108.5°
N4	C5	C7	106.4°	108.1°
N4	N3	C2	105.4°	108.2°
N4	N3	H1	127.3°	125.9°
C5	C7	C2	105.3°	107.5°
C5	C7	C8	126.3°	126.3°
N3	C2	C7	110.3°	107.7°
N3	C2	C1	120.8°	126.2°
C2	N3	H1	127.3°	126.0°
C2	C7	C8	128.1°	126.2°
C7	C2	C1	129.0°	126.1°
C7	C8	C24	120.3°	120.0°
C7	C8	C9	120.5°	120.0°
C2	C1	H7	109.5°	109.5°
C2	C1	H8	109.5°	109.5°
C2	C1	H9	109.5°	109.4°
C24	C8	C9	119.2°	120.0°
C8	C24	C22	120.0°	120.0°
C8	C24	H6	120.0°	120.0°
C8	C9	C10	120.1°	119.9°
C8	C9	H11	120.0°	120.0°
C24	C22	CL23	118.6°	120.0°
C24	C22	C12	121.9°	120.0°
C22	C24	H6	120.0°	120.0°
C9	C10	C12	121.9°	120.0°
C9	C10	CL11	118.7°	120.0°
C10	C9	H11	120.0°	120.0°
CL23	C22	C12	119.5°	120.0°
C22	C12	C10	116.8°	120.1°
C22	C12	N13	121.7°	120.0°
C12	C10	CL11	119.4°	120.0°
C10	C12	N13	121.4°	119.9°
C12	N13	C14	128.0°	120.0°
C12	N13	H12	116.0°	120.0°
N13	C14	C15	125.9°	123.5°
N13	C14	C18	120.9°	123.5°
C14	N13	H12	116.0°	120.0°
O20	C19	C18	117.2°	120.0°
O20	C19	O21	125.2°	120.0°
C15	C14	C18	113.1°	113.0°
C14	C15	C16	111.4°	115.1°
C14	C15	H5	124.3°	122.5°
C14	C18	C19	126.7°	125.5°
C14	C18	S17	110.9°	109.0°
C18	C19	O21	117.6°	120.0°
C19	C18	S17	122.3°	125.5°
C19	O21	H13	109.5°	114.0°
C15	C16	S17	112.9°	111.3°
C16	C15	H5	124.3°	122.5°
C15	C16	H10	123.5°	124.4°
C18	S17	C16	91.7°	91.7°
S17	C16	H10	123.5°	124.4°
H2	C6	H3	109.5°	109.5°
H2	C6	H4	109.5°	109.5°
H3	C6	H4	109.4°	109.5°
H7	C1	H8	109.5°	109.4°
H7	C1	H9	109.4°	109.5°
H8	C1	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C6	C5	N4	C7	179.9°	179.6°
C6	C5	N4	N3	179.8°	179.9°
C6	C5	C7	C2	179.8°	180.0°
C6	C5	C7	C8	5.8°	0.0°
C5	C6	H2	H3	120.0°	120.0°
C5	C6	H2	H4	120.0°	120.0°
C5	C6	H3	H4	120.0°	120.0°
C5	N4	N3	C2	0.1°	0.0°
N4	C5	C7	C2	0.1°	0.4°
N4	C5	C7	C8	174.4°	179.6°
C5	N4	N3	H1	179.9°	179.7°
N4	C5	C6	H2	0.0°	90.5°
N4	C5	C6	H3	120.0°	29.5°
N4	C5	C6	H4	120.0°	149.5°
N3	N4	C5	C7	0.1°	0.2°
N4	N3	C2	H1	180.0°	179.8°
N4	N3	C2	C7	0.0°	0.2°
N4	N3	C2	C1	179.8°	179.8°
C5	C7	C2	N3	0.0°	0.4°
C5	C7	C2	C8	174.3°	180.0°
C5	C7	C2	C1	179.8°	179.6°
C5	C7	C8	C24	47.1°	64.9°
C5	C7	C8	C9	131.0°	115.3°
C7	C5	C6	H2	179.8°	90.0°
C7	C5	C6	H3	60.2°	150.0°
C7	C5	C6	H4	59.8°	30.0°
N3	C2	C7	C1	179.8°	180.0°
N3	C2	C7	C8	174.3°	179.6°
N3	C2	C1	H7	89.9°	90.0°
N3	C2	C1	H8	150.1°	150.0°
N3	C2	C1	H9	30.1°	30.0°
C2	C7	C8	C24	126.1°	115.0°
C2	C7	C8	C9	55.8°	64.8°
C7	C2	N3	H1	180.0°	180.0°
C7	C2	C1	H7	89.9°	90.0°
C7	C2	C1	H8	30.1°	30.0°
C7	C2	C1	H9	150.1°	150.0°
C8	C7	C2	C1	5.9°	0.4°
C7	C8	C24	C9	178.2°	179.8°
C7	C8	C24	C22	177.8°	179.9°
C7	C8	C9	C10	178.0°	180.0°
C7	C8	C24	H6	2.2°	0.1°
C7	C8	C9	H11	2.1°	0.1°
C1	C2	N3	H1	0.2°	0.0°
C2	C1	H7	H8	120.0°	120.1°
C2	C1	H7	H9	120.0°	120.0°
C2	C1	H8	H9	120.0°	120.0°
C8	C24	C22	H6	180.0°	180.0°
C24	C8	C9	C10	0.2°	0.2°
C8	C24	C22	CL23	178.8°	179.7°
C8	C24	C22	C12	0.2°	0.0°
C24	C8	C9	H11	179.8°	179.7°
C9	C8	C24	C22	0.3°	0.3°
C8	C9	C10	H11	180.0°	180.0°
C8	C9	C10	C12	0.1°	0.0°
C8	C9	C10	CL11	179.9°	179.7°
C9	C8	C24	H6	179.6°	179.7°
C24	C22	CL23	C12	179.0°	179.8°
C24	C22	C12	C10	0.1°	0.2°
C24	C22	C12	N13	176.3°	179.7°
C9	C10	C12	C22	0.2°	0.3°
C9	C10	C12	CL11	180.0°	179.7°
C9	C10	C12	N13	176.1°	179.7°
CL23	C22	C12	C10	179.1°	180.0°
CL23	C22	C12	N13	2.7°	0.0°
CL23	C22	C24	H6	1.2°	0.3°
C22	C12	C10	N13	176.3°	180.0°
C22	C12	C10	CL11	179.8°	180.0°
C22	C12	N13	C14	69.8°	153.4°
C12	C22	C24	H6	179.8°	180.0°
C22	C12	N13	H12	110.1°	26.7°
C10	C12	N13	C14	114.0°	26.6°
C12	C10	C9	H11	179.9°	180.0°
C10	C12	N13	H12	66.0°	153.4°
CL11	C10	C12	N13	3.9°	0.0°
CL11	C10	C9	H11	0.1°	0.3°
C12	N13	C14	H12	180.0°	180.0°
C12	N13	C14	C15	21.7°	113.6°
C12	N13	C14	C18	160.0°	66.4°
N13	C14	C15	C18	178.5°	180.0°
N13	C14	C18	C19	1.9°	0.1°
N13	C14	C15	C16	178.4°	180.0°
N13	C14	C18	S17	178.5°	179.8°
N13	C14	C15	H5	1.6°	0.2°
O20	C19	C18	C14	14.6°	0.1°
O20	C19	C18	O21	179.8°	179.9°
O20	C19	C18	S17	164.9°	179.7°
O20	C19	O21	H13	0.0°	0.1°
C15	C14	C18	C19	179.5°	179.9°
C14	C15	C16	H5	180.0°	179.8°
C15	C14	C18	S17	0.0°	0.2°
C14	C15	C16	S17	0.1°	0.2°
C14	C15	C16	H10	179.9°	179.7°
C15	C14	N13	H12	158.3°	66.4°
C14	C18	C19	S17	179.5°	179.8°
C14	C18	C19	O21	165.6°	180.0°
C18	C14	C15	C16	0.1°	0.0°
C14	C18	S17	C16	0.0°	0.3°
C18	C14	C15	H5	179.9°	179.7°
C18	C14	N13	H12	20.1°	113.6°
C19	C18	S17	C16	179.6°	179.8°
C18	C19	O21	H13	179.8°	180.0°
O21	C19	C18	S17	14.9°	0.2°
C15	C16	S17	C18	0.0°	0.3°
C15	C16	S17	H10	180.0°	180.0°
C18	S17	C16	H10	179.9°	179.6°
S17	C16	C15	H5	180.0°	180.0°
H2	C6	H3	H4	120.0°	120.0°
H5	C15	C16	H10	0.1°	0.0°
H7	C1	H8	H9	120.0°	120.0°

Release date:	2025-03-12
Definition date:	2024-11-22
Last modified:	2025-03-07
Release status:	REL
Processing site:	PDBC
Derived from:	9KNI