A1AFT

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C01	C02	trip	1.17Å	1.18Å
C02	C03	sing	1.43Å	1.50Å
S21	C03	sing	1.75Å	1.58Å	Aromatic
S21	C20	sing	1.76Å	1.65Å	Aromatic
C03	C04	doub	1.36Å	1.44Å	Aromatic
C04	C22	sing	1.48Å	1.47Å
C04	C05	sing	1.45Å	1.53Å	Aromatic
C20	N18	sing	1.35Å	1.47Å
C20	C05	doub	1.39Å	1.37Å	Aromatic
N18	C17	doub	1.30Å	1.47Å
C22	C23	doub	1.40Å	1.37Å	Aromatic
C22	C29	sing	1.40Å	1.37Å	Aromatic
C05	C06	sing	1.43Å	1.54Å
C23	C24	sing	1.38Å	1.37Å	Aromatic
C29	C27	doub	1.38Å	1.37Å	Aromatic
C24	C25	doub	1.39Å	1.38Å	Aromatic
C27	C25	sing	1.39Å	1.36Å	Aromatic
C27	BR28	sing	1.89Å	1.89Å
C17	N07	sing	1.36Å	1.45Å
C06	N07	sing	1.35Å	1.41Å
C06	O19	doub	1.22Å	1.17Å
C25	F26	sing	1.35Å	1.36Å
N07	C08	sing	1.47Å	1.45Å
O16	C09	doub	1.21Å	1.18Å
C08	C09	sing	1.51Å	1.53Å
C09	N10	sing	1.35Å	1.42Å
N10	C15	sing	1.48Å	1.47Å
N10	C11	sing	1.48Å	1.46Å
C15	C12	sing	1.54Å	1.45Å
C11	C12	sing	1.54Å	1.47Å
C12	F14	sing	1.40Å	1.31Å
C12	C13	sing	1.53Å	1.51Å
C13	H1	sing	1.09Å	1.10Å
C13	H2	sing	1.09Å	1.10Å
C13	H3	sing	1.09Å	1.10Å
C15	H4	sing	1.09Å	1.10Å
C15	H5	sing	1.09Å	1.10Å
C17	H6	sing	1.08Å	1.08Å
C24	H7	sing	1.08Å	1.08Å
C01	H8	sing	1.05Å	1.06Å
C08	H9	sing	1.09Å	1.10Å
C08	H10	sing	1.09Å	1.10Å
C11	H11	sing	1.09Å	1.10Å
C11	H12	sing	1.09Å	1.10Å
C23	H13	sing	1.08Å	1.08Å
C29	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	173.7°	180.0°
C02	C01	H8	180.0°	180.0°
C02	C03	S21	114.5°	124.6°
C02	C03	C04	137.6°	124.5°
C03	S21	C20	101.0°	92.5°
S21	C03	C04	107.9°	110.9°
S21	C20	N18	129.9°	130.4°
S21	C20	C05	111.4°	110.3°
C03	C04	C22	135.1°	123.1°
C03	C04	C05	111.6°	113.9°
C22	C04	C05	113.2°	123.0°
C04	C22	C23	110.8°	120.1°
C04	C22	C29	127.0°	120.1°
C04	C05	C20	108.1°	112.4°
C04	C05	C06	129.8°	129.7°
N18	C20	C05	118.7°	119.4°
C20	N18	C17	118.9°	121.8°
C20	C05	C06	122.1°	117.9°
N18	C17	N07	123.2°	121.8°
N18	C17	H6	118.4°	119.1°
C23	C22	C29	122.0°	119.7°
C22	C23	C24	120.5°	119.9°
C22	C23	H13	119.7°	120.0°
C22	C29	C27	116.2°	119.9°
C22	C29	H14	121.9°	120.1°
C05	C06	N07	120.0°	118.7°
C05	C06	O19	123.9°	120.6°
C23	C24	C25	118.6°	120.2°
C23	C24	H7	120.7°	119.9°
C24	C23	H13	119.8°	120.1°
C29	C27	C25	123.2°	120.1°
C29	C27	BR28	122.0°	120.0°
C27	C29	H14	121.9°	120.0°
C24	C25	C27	119.4°	120.2°
C24	C25	F26	120.7°	119.9°
C25	C24	H7	120.7°	119.9°
C25	C27	BR28	114.8°	120.0°
C27	C25	F26	119.9°	119.9°
C17	N07	C06	117.0°	120.3°
C17	N07	C08	124.3°	119.8°
N07	C17	H6	118.4°	119.1°
N07	C06	O19	116.0°	120.7°
C06	N07	C08	118.7°	119.8°
N07	C08	C09	114.9°	109.4°
N07	C08	H9	108.1°	109.5°
N07	C08	H10	108.1°	109.5°
O16	C09	C08	127.3°	120.0°
O16	C09	N10	110.4°	120.0°
C08	C09	N10	122.3°	120.0°
C09	C08	H9	108.1°	109.4°
C09	C08	H10	108.1°	109.5°
C09	N10	C15	129.3°	134.5°
C09	N10	C11	139.2°	134.4°
C15	N10	C11	91.5°	91.0°
N10	C15	C12	88.3°	86.1°
N10	C15	H4	114.5°	113.8°
N10	C15	H5	114.5°	113.8°
N10	C11	C12	87.4°	86.1°
N10	C11	H11	114.7°	113.8°
N10	C11	H12	114.7°	113.7°
C15	C12	C11	92.0°	86.3°
C15	C12	F14	112.2°	113.7°
C15	C12	C13	107.8°	113.7°
C12	C15	H4	114.5°	113.8°
C12	C15	H5	114.5°	113.8°
C11	C12	F14	109.3°	113.7°
C11	C12	C13	117.5°	113.8°
C12	C11	H11	114.7°	113.8°
C12	C11	H12	114.7°	113.7°
F14	C12	C13	115.7°	113.0°
C12	C13	H1	109.5°	109.5°
C12	C13	H2	109.4°	109.5°
C12	C13	H3	109.5°	109.5°
H1	C13	H2	109.5°	109.4°
H1	C13	H3	109.4°	109.5°
H2	C13	H3	109.5°	109.4°
H4	C15	H5	109.5°	112.9°
H9	C08	H10	109.5°	109.5°
H11	C11	H12	109.5°	113.1°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	S21	2.8°	9.2°
C01	C02	C03	C04	177.5°	170.9°
C02	C03	S21	C04	179.8°	179.9°
C02	C03	S21	C20	178.6°	180.0°
C02	C03	C04	C22	3.3°	0.0°
C02	C03	C04	C05	178.4°	180.0°
C03	C02	C01	H8	8.6°	118.5°
S21	C03	C04	C22	177.0°	180.0°
S21	C03	C04	C05	1.9°	0.0°
C03	S21	C20	N18	179.8°	179.9°
C03	S21	C20	C05	0.8°	0.0°
C20	S21	C03	C04	1.6°	0.0°
S21	C20	C05	C04	0.2°	0.0°
S21	C20	N18	C05	178.9°	179.9°
S21	C20	N18	C17	178.3°	179.9°
S21	C20	C05	C06	178.5°	179.7°
C03	C04	C22	C05	175.1°	180.0°
C03	C04	C05	C20	1.3°	0.0°
C03	C04	C22	C23	101.1°	65.0°
C03	C04	C22	C29	84.8°	115.3°
C03	C04	C05	C06	179.5°	179.7°
C22	C04	C05	C20	177.6°	180.0°
C04	C22	C23	C29	174.4°	179.7°
C22	C04	C05	C06	4.3°	0.3°
C04	C22	C23	C24	178.3°	179.7°
C04	C22	C29	C27	177.0°	179.7°
C04	C22	C23	H13	1.6°	0.3°
C04	C22	C29	H14	3.1°	0.3°
C04	C05	C20	N18	178.9°	180.0°
C04	C05	C20	C06	178.3°	179.7°
C05	C04	C22	C23	73.9°	115.0°
C05	C04	C22	C29	100.2°	64.7°
C04	C05	C06	N07	177.9°	179.8°
C04	C05	C06	O19	2.5°	0.3°
N18	C20	C05	C06	0.6°	0.2°
C20	N18	C17	N07	0.1°	0.0°
C20	N18	C17	H6	179.9°	179.7°
C05	C20	N18	C17	0.6°	0.0°
C20	C05	C06	N07	0.0°	0.5°
C20	C05	C06	O19	179.6°	180.0°
N18	C17	N07	H6	180.0°	179.7°
N18	C17	N07	C06	0.5°	0.3°
N18	C17	N07	C08	179.7°	179.8°
C22	C23	C24	H13	180.0°	179.9°
C23	C22	C29	C27	3.5°	0.1°
C22	C23	C24	C25	2.1°	0.0°
C22	C23	C24	H7	177.9°	180.0°
C23	C22	C29	H14	176.5°	180.0°
C29	C22	C23	C24	3.9°	0.1°
C22	C29	C27	H14	180.0°	180.0°
C22	C29	C27	C25	1.6°	0.0°
C22	C29	C27	BR28	178.6°	179.9°
C29	C22	C23	H13	176.1°	180.0°
C05	C06	N07	C17	0.6°	0.5°
C05	C06	N07	O19	179.7°	179.5°
C05	C06	N07	C08	179.6°	179.5°
C23	C24	C25	H7	180.0°	180.0°
C23	C24	C25	C27	0.2°	0.0°
C23	C24	C25	F26	179.8°	180.0°
C29	C27	C25	C24	0.0°	0.0°
C29	C27	C25	BR28	179.9°	179.9°
C29	C27	C25	F26	180.0°	180.0°
C24	C25	C27	F26	180.0°	180.0°
C24	C25	C27	BR28	179.9°	180.0°
C25	C24	C23	H13	177.8°	179.9°
C27	C25	C24	H7	179.8°	180.0°
C25	C27	C29	H14	178.5°	180.0°
BR28	C27	C25	F26	0.1°	0.1°
BR28	C27	C29	H14	1.4°	0.0°
C17	N07	C06	C08	179.8°	179.9°
C17	N07	C06	O19	179.1°	180.0°
C17	N07	C08	C09	2.5°	90.0°
C17	N07	C08	H9	118.3°	150.0°
C17	N07	C08	H10	123.3°	30.0°
C06	N07	C08	C09	177.3°	90.0°
C06	N07	C17	H6	179.5°	180.0°
C06	N07	C08	H9	61.9°	29.9°
C06	N07	C08	H10	56.5°	150.0°
O19	C06	N07	C08	0.7°	0.0°
F26	C25	C24	H7	0.2°	0.0°
N07	C08	C09	O16	1.8°	0.0°
N07	C08	C09	H9	120.8°	119.9°
N07	C08	C09	H10	120.8°	120.0°
N07	C08	C09	N10	179.6°	180.0°
C08	N07	C17	H6	0.3°	0.0°
N07	C08	H9	H10	117.5°	120.0°
O16	C09	C08	N10	177.8°	180.0°
O16	C09	N10	C15	1.2°	0.0°
O16	C09	N10	C11	179.7°	180.0°
O16	C09	C08	H9	122.6°	120.0°
O16	C09	C08	H10	119.0°	120.0°
C08	C09	N10	C15	179.3°	180.0°
C08	C09	N10	C11	1.5°	0.0°
C09	C08	H9	H10	117.5°	120.0°
C09	N10	C15	C11	179.4°	180.0°
C09	N10	C15	C12	172.9°	155.4°
C09	N10	C11	C12	173.0°	155.4°
C09	N10	C15	H4	70.8°	90.3°
C09	N10	C15	H5	56.7°	41.0°
N10	C09	C08	H9	59.6°	60.1°
N10	C09	C08	H10	58.8°	60.0°
C09	N10	C11	H11	56.9°	41.1°
C09	N10	C11	H12	71.0°	90.4°
N10	C15	C12	H4	116.2°	114.3°
N10	C15	C12	H5	116.3°	114.4°
C15	N10	C11	C12	6.4°	24.6°
N10	C15	C12	F14	105.3°	90.7°
N10	C15	C12	C13	126.2°	138.0°
N10	C15	H4	H5	130.1°	131.7°
C15	N10	C11	H11	122.4°	138.9°
C15	N10	C11	H12	109.7°	89.6°
N10	C11	C12	H11	116.1°	114.3°
N10	C11	C12	H12	116.0°	114.2°
N10	C11	C12	F14	107.9°	90.7°
N10	C11	C12	C13	117.8°	137.9°
C11	N10	C15	H4	109.7°	89.7°
C11	N10	C15	H5	122.7°	139.0°
N10	C11	H11	H12	130.5°	131.8°
C15	C12	C11	F14	114.3°	114.3°
C15	C12	C11	C13	111.3°	114.3°
C15	C12	F14	C13	124.2°	131.6°
C15	C12	C13	H1	180.0°	60.0°
C15	C12	C13	H2	60.0°	180.0°
C15	C12	C13	H3	60.0°	60.0°
C12	C15	H4	H5	130.0°	131.7°
C15	C12	C11	H11	122.5°	137.9°
C15	C12	C11	H12	109.6°	90.6°
C11	C12	F14	C13	135.3°	131.7°
C11	C12	C13	H1	78.0°	156.7°
C11	C12	C13	H2	42.0°	83.3°
C11	C12	C13	H3	162.0°	36.7°
C11	C12	C15	H4	109.8°	90.7°
C11	C12	C15	H5	122.7°	138.0°
C12	C11	H11	H12	130.5°	131.8°
F14	C12	C13	H1	53.5°	71.6°
F14	C12	C13	H2	173.6°	48.4°
F14	C12	C13	H3	66.5°	168.3°
F14	C12	C15	H4	138.5°	154.9°
F14	C12	C15	H5	10.9°	23.7°
F14	C12	C11	H11	8.2°	23.6°
F14	C12	C11	H12	136.1°	155.0°
C12	C13	H1	H2	120.0°	120.0°
C12	C13	H1	H3	120.0°	120.1°
C12	C13	H2	H3	120.0°	120.0°
C13	C12	C15	H4	9.9°	23.7°
C13	C12	C15	H5	117.6°	107.6°
C13	C12	C11	H11	126.2°	107.8°
C13	C12	C11	H12	1.7°	23.7°
H1	C13	H2	H3	120.0°	119.9°
H7	C24	C23	H13	2.2°	0.0°

Release date:	2025-10-29
Definition date:	2024-02-26
Last modified:	2025-10-24
Release status:	REL
Processing site:	RCSB
Derived from:	9ARE