A1IYY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O05	C04	sing	1.36Å	1.39Å
C04	C06	doub	1.38Å	1.38Å	Aromatic
C04	C03	sing	1.40Å	1.39Å	Aromatic
O02	C03	sing	1.36Å	1.40Å
O02	C01	sing	1.43Å	1.40Å
C06	C07	sing	1.40Å	1.39Å	Aromatic
C03	C09	doub	1.39Å	1.38Å	Aromatic
C07	C10	sing	1.47Å	1.51Å
C07	C08	doub	1.40Å	1.39Å	Aromatic
C09	C08	sing	1.38Å	1.39Å	Aromatic
C10	C11	doub	1.36Å	1.33Å
O16	C15	doub	1.22Å	1.19Å
C11	C15	sing	1.47Å	1.57Å
C11	S12	sing	1.77Å	1.66Å
C15	N14	sing	1.32Å	1.63Å
S12	C13	sing	1.77Å	1.68Å
N14	C13	sing	1.37Å	1.53Å
C13	N17	doub	1.31Å	1.25Å
N17	C18	sing	1.37Å	1.44Å
C18	C23	doub	1.40Å	1.39Å	Aromatic
C18	C19	sing	1.40Å	1.38Å	Aromatic
C23	C22	sing	1.38Å	1.38Å	Aromatic
C19	C20	doub	1.38Å	1.38Å	Aromatic
C22	C21	doub	1.38Å	1.39Å	Aromatic
C20	C21	sing	1.39Å	1.39Å	Aromatic
C20	F24	sing	1.35Å	1.37Å
C10	H1	sing	1.08Å	1.08Å
C19	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C22	H5	sing	1.08Å	1.08Å
C01	H6	sing	1.09Å	1.10Å
C01	H7	sing	1.09Å	1.10Å
C01	H8	sing	1.09Å	1.10Å
C06	H9	sing	1.08Å	1.08Å
C08	H10	sing	1.08Å	1.08Å
C09	H11	sing	1.08Å	1.08Å
C23	H12	sing	1.08Å	1.08Å
O05	H14	sing	0.97Å	0.95Å
N14	H2	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O05	C04	C06	120.5°	120.0°
O05	C04	C03	118.5°	119.9°
C04	O05	H14	109.5°	114.0°
C06	C04	C03	121.0°	120.0°
C04	C06	C07	118.6°	119.8°
C04	C06	H9	120.7°	120.0°
C04	C03	O02	118.7°	119.9°
C04	C03	C09	120.1°	120.2°
C03	O02	C01	115.2°	117.0°
O02	C03	C09	121.3°	119.9°
O02	C01	H6	109.5°	109.5°
O02	C01	H7	109.5°	109.5°
O02	C01	H8	109.5°	109.5°
C06	C07	C10	117.4°	120.1°
C06	C07	C08	121.1°	119.8°
C07	C06	H9	120.7°	120.1°
C03	C09	C08	119.7°	120.2°
C03	C09	H11	120.1°	119.9°
C10	C07	C08	121.5°	120.1°
C07	C10	C11	129.4°	120.0°
C07	C10	H1	115.3°	120.0°
C07	C08	C09	119.6°	120.0°
C07	C08	H10	120.2°	120.1°
C09	C08	H10	120.2°	120.0°
C08	C09	H11	120.2°	119.9°
C10	C11	C15	117.0°	127.8°
C10	C11	S12	134.2°	127.7°
C11	C10	H1	115.3°	120.0°
O16	C15	C11	127.0°	122.3°
O16	C15	N14	124.9°	122.4°
C15	C11	S12	108.8°	104.5°
C11	C15	N14	108.1°	115.3°
C11	S12	C13	104.5°	94.8°
C15	N14	C13	109.7°	118.8°
C15	N14	H2	125.2°	120.7°
S12	C13	N14	108.9°	106.7°
S12	C13	N17	133.4°	126.7°
N14	C13	N17	117.7°	126.7°
C13	N14	H2	125.1°	120.6°
C13	N17	C18	126.0°	120.0°
N17	C18	C23	121.0°	120.2°
N17	C18	C19	117.9°	120.2°
C23	C18	C19	121.0°	119.7°
C18	C23	C22	119.0°	119.9°
C18	C23	H12	120.5°	120.0°
C18	C19	C20	120.0°	119.8°
C18	C19	H3	120.0°	120.1°
C23	C22	C21	120.0°	120.2°
C23	C22	H5	120.0°	120.0°
C22	C23	H12	120.5°	120.1°
C19	C20	C21	119.4°	120.1°
C19	C20	F24	119.2°	119.9°
C20	C19	H3	120.0°	120.1°
C22	C21	C20	120.5°	120.3°
C22	C21	H4	119.7°	119.9°
C21	C22	H5	120.0°	119.9°
C21	C20	F24	121.4°	120.0°
C20	C21	H4	119.8°	119.8°
H6	C01	H7	109.4°	109.5°
H6	C01	H8	109.4°	109.4°
H7	C01	H8	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O05	C04	C06	C03	179.5°	179.9°
O05	C04	C03	O02	0.8°	0.4°
O05	C04	C06	C07	179.7°	180.0°
O05	C04	C03	C09	179.6°	180.0°
O05	C04	C06	H9	0.3°	0.0°
C06	C04	C03	O02	179.6°	179.7°
C04	C06	C07	H9	180.0°	180.0°
C06	C04	C03	C09	0.0°	0.1°
C04	C06	C07	C10	179.9°	180.0°
C04	C06	C07	C08	0.1°	0.0°
C06	C04	O05	H14	180.0°	90.0°
C04	C03	O02	C09	179.6°	179.6°
C04	C03	O02	C01	174.4°	179.7°
C03	C04	C06	C07	0.2°	0.0°
C04	C03	C09	C08	0.3°	0.1°
C03	C04	C06	H9	179.8°	179.9°
C04	C03	C09	H11	179.7°	179.9°
C03	C04	O05	H14	0.5°	89.9°
O02	C03	C09	C08	179.3°	179.7°
C03	O02	C01	H6	180.0°	60.0°
C03	O02	C01	H7	60.0°	60.0°
C03	O02	C01	H8	60.0°	180.0°
O02	C03	C09	H11	0.7°	0.3°
C01	O02	C03	C09	6.0°	0.0°
O02	C01	H6	H7	120.0°	120.0°
O02	C01	H6	H8	120.0°	120.0°
O02	C01	H7	H8	120.0°	120.0°
C06	C07	C10	C08	180.0°	179.9°
C06	C07	C08	C09	0.2°	0.1°
C06	C07	C10	C11	175.9°	158.1°
C06	C07	C10	H1	4.1°	21.6°
C06	C07	C08	H10	179.8°	180.0°
C03	C09	C08	C07	0.4°	0.1°
C03	C09	C08	H11	180.0°	180.0°
C03	C09	C08	H10	179.6°	180.0°
C10	C07	C08	C09	179.8°	180.0°
C07	C10	C11	H1	180.0°	179.7°
C07	C10	C11	C15	167.7°	172.8°
C07	C10	C11	S12	13.2°	7.6°
C10	C07	C06	H9	0.1°	0.0°
C10	C07	C08	H10	0.2°	0.1°
C07	C08	C09	H10	180.0°	179.9°
C08	C07	C10	C11	4.1°	22.0°
C08	C07	C10	H1	175.9°	158.3°
C08	C07	C06	H9	179.9°	179.9°
C07	C08	C09	H11	179.6°	179.9°
C10	C11	C15	O16	1.5°	0.1°
C10	C11	C15	S12	179.4°	179.7°
C10	C11	C15	N14	179.4°	180.0°
C10	C11	S12	C13	179.2°	180.0°
O16	C15	C11	N14	179.1°	179.9°
O16	C15	C11	S12	179.1°	179.8°
O16	C15	N14	C13	179.2°	180.0°
O16	C15	N14	H2	0.8°	0.1°
C15	C11	S12	C13	0.1°	0.3°
C11	C15	N14	C13	0.0°	0.0°
C15	C11	C10	H1	12.3°	7.5°
C11	C15	N14	H2	179.9°	180.0°
S12	C11	C15	N14	0.0°	0.3°
C11	S12	C13	N14	0.1°	0.3°
C11	S12	C13	N17	179.3°	179.9°
S12	C11	C10	H1	166.8°	172.1°
C15	N14	C13	S12	0.1°	0.2°
C15	N14	C13	H2	180.0°	179.9°
C15	N14	C13	N17	179.4°	180.0°
S12	C13	N14	N17	179.5°	179.8°
S12	C13	N17	C18	0.8°	0.2°
S12	C13	N14	H2	179.9°	179.7°
N14	C13	N17	C18	179.8°	180.0°
C13	N17	C18	C23	70.6°	135.0°
C13	N17	C18	C19	111.1°	45.5°
N17	C13	N14	H2	0.6°	0.1°
N17	C18	C23	C19	178.3°	179.5°
N17	C18	C23	C22	179.4°	180.0°
N17	C18	C19	C20	179.8°	180.0°
N17	C18	C19	H3	0.2°	0.2°
N17	C18	C23	H12	0.6°	0.5°
C18	C23	C22	H12	180.0°	179.5°
C23	C18	C19	C20	1.9°	0.5°
C18	C23	C22	C21	0.0°	0.3°
C23	C18	C19	H3	178.1°	179.7°
C18	C23	C22	H5	180.0°	179.8°
C19	C18	C23	C22	1.1°	0.5°
C18	C19	C20	H3	180.0°	179.8°
C18	C19	C20	C21	1.5°	0.2°
C18	C19	C20	F24	178.5°	179.7°
C19	C18	C23	H12	178.9°	180.0°
C23	C22	C21	H5	180.0°	179.9°
C23	C22	C21	C20	0.3°	0.0°
C23	C22	C21	H4	179.7°	180.0°
C19	C20	C21	C22	0.4°	0.0°
C19	C20	C21	F24	179.9°	179.9°
C19	C20	C21	H4	179.6°	180.0°
C22	C21	C20	H4	180.0°	180.0°
C22	C21	C20	F24	179.6°	179.9°
C21	C22	C23	H12	180.0°	179.8°
C21	C20	C19	H3	178.5°	180.0°
C20	C21	C22	H5	179.7°	179.9°
F24	C20	C19	H3	1.5°	0.1°
F24	C20	C21	H4	0.4°	0.1°
H4	C21	C22	H5	0.3°	0.1°
H5	C22	C23	H12	0.0°	0.3°
H6	C01	H7	H8	119.9°	120.0°
H10	C08	C09	H11	0.4°	0.0°

Release date:	2025-02-26
Definition date:	2025-01-16
Last modified:	2025-02-21
Release status:	REL
Processing site:	PDBE
Derived from:	9I13