A1IYZ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O05	C04	sing	1.36Å	1.45Å
C04	C06	doub	1.38Å	1.38Å	Aromatic
C04	C03	sing	1.39Å	1.38Å	Aromatic
O02	C03	sing	1.36Å	1.42Å
O02	C01	sing	1.43Å	1.41Å
C06	C07	sing	1.40Å	1.37Å	Aromatic
C03	C09	doub	1.39Å	1.36Å	Aromatic
C07	C10	sing	1.47Å	1.55Å
C07	C08	doub	1.40Å	1.36Å	Aromatic
C09	C08	sing	1.38Å	1.41Å	Aromatic
C10	C11	doub	1.36Å	1.34Å
O16	C15	doub	1.22Å	1.13Å
C11	C15	sing	1.47Å	1.59Å
C11	S12	sing	1.77Å	1.63Å
C15	N14	sing	1.32Å	1.62Å
S12	C13	sing	1.77Å	1.67Å
N14	C13	sing	1.37Å	1.56Å
C13	N17	doub	1.31Å	1.33Å
N17	C18	sing	1.37Å	1.38Å
C23	C18	doub	1.40Å	1.34Å	Aromatic
C23	C22	sing	1.38Å	1.36Å	Aromatic
C18	C19	sing	1.40Å	1.40Å	Aromatic
C22	C21	doub	1.38Å	1.40Å	Aromatic
C19	C20	doub	1.38Å	1.34Å	Aromatic
C21	C20	sing	1.38Å	1.35Å	Aromatic
C20	CL24	sing	1.74Å	1.75Å
C19	H1	sing	1.08Å	1.08Å
C22	H2	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H4	sing	1.09Å	1.10Å
C01	H5	sing	1.09Å	1.10Å
C06	H6	sing	1.08Å	1.08Å
C08	H7	sing	1.08Å	1.08Å
C09	H8	sing	1.08Å	1.08Å
C10	H9	sing	1.08Å	1.08Å
C21	H11	sing	1.08Å	1.08Å
C23	H12	sing	1.08Å	1.08Å
O05	H14	sing	0.97Å	0.95Å
N14	H10	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O05	C04	C06	119.0°	120.0°
O05	C04	C03	120.6°	119.9°
C04	O05	H14	109.5°	114.0°
C06	C04	C03	120.4°	120.1°
C04	C06	C07	118.9°	119.8°
C04	C06	H6	120.5°	120.1°
C04	C03	O02	119.3°	119.9°
C04	C03	C09	120.3°	120.2°
C03	O02	C01	114.7°	117.0°
O02	C03	C09	120.3°	119.9°
O02	C01	H3	109.5°	109.5°
O02	C01	H4	109.5°	109.5°
O02	C01	H5	109.5°	109.5°
C06	C07	C10	115.0°	120.1°
C06	C07	C08	121.9°	119.8°
C07	C06	H6	120.5°	120.1°
C03	C09	C08	119.8°	120.2°
C03	C09	H8	120.1°	119.9°
C10	C07	C08	123.2°	120.1°
C07	C10	C11	127.0°	120.0°
C07	C10	H9	116.5°	119.9°
C07	C08	C09	118.7°	119.9°
C07	C08	H7	120.7°	120.1°
C09	C08	H7	120.7°	120.0°
C08	C09	H8	120.1°	119.9°
C10	C11	C15	116.9°	127.7°
C10	C11	S12	132.8°	127.8°
C11	C10	H9	116.5°	120.1°
O16	C15	C11	126.0°	122.3°
O16	C15	N14	126.7°	122.3°
C15	C11	S12	110.2°	104.5°
C11	C15	N14	107.2°	115.3°
C11	S12	C13	104.2°	94.8°
C15	N14	C13	109.3°	118.7°
C15	N14	H10	125.3°	120.6°
S12	C13	N14	109.1°	106.7°
S12	C13	N17	132.0°	126.6°
N14	C13	N17	118.9°	126.6°
C13	N14	H10	125.4°	120.7°
C13	N17	C18	125.2°	120.0°
N17	C18	C23	120.4°	120.1°
N17	C18	C19	118.7°	120.2°
C18	C23	C22	120.2°	119.9°
C23	C18	C19	120.8°	119.7°
C18	C23	H12	119.9°	120.1°
C23	C22	C21	119.3°	120.2°
C23	C22	H2	120.4°	119.9°
C22	C23	H12	119.9°	120.1°
C18	C19	C20	118.7°	119.9°
C18	C19	H1	120.6°	120.1°
C22	C21	C20	119.3°	120.3°
C21	C22	H2	120.3°	119.9°
C22	C21	H11	120.4°	119.8°
C19	C20	C21	121.6°	120.1°
C19	C20	CL24	117.5°	119.9°
C20	C19	H1	120.6°	120.1°
C21	C20	CL24	120.9°	119.9°
C20	C21	H11	120.3°	119.9°
H3	C01	H4	109.4°	109.4°
H3	C01	H5	109.5°	109.5°
H4	C01	H5	109.4°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O05	C04	C06	C03	179.6°	179.9°
O05	C04	C03	O02	0.0°	0.3°
O05	C04	C06	C07	179.4°	179.9°
O05	C04	C03	C09	179.8°	180.0°
O05	C04	C06	H6	0.6°	0.1°
C06	C04	C03	O02	179.6°	179.7°
C04	C06	C07	H6	180.0°	179.9°
C06	C04	C03	C09	0.6°	0.0°
C04	C06	C07	C10	179.7°	180.0°
C04	C06	C07	C08	1.3°	0.1°
C06	C04	O05	H14	180.0°	90.0°
C04	C03	O02	C09	179.8°	179.7°
C04	C03	O02	C01	149.7°	179.7°
C03	C04	C06	C07	1.0°	0.1°
C04	C03	C09	C08	0.5°	0.1°
C03	C04	C06	H6	178.9°	180.0°
C04	C03	C09	H8	179.6°	180.0°
C03	C04	O05	H14	0.4°	90.1°
O02	C03	C09	C08	179.8°	179.8°
C03	O02	C01	H3	180.0°	60.0°
C03	O02	C01	H4	60.0°	180.0°
C03	O02	C01	H5	60.0°	60.0°
O02	C03	C09	H8	0.2°	0.3°
C01	O02	C03	C09	30.6°	0.0°
O02	C01	H3	H4	120.0°	120.0°
O02	C01	H3	H5	120.0°	120.0°
O02	C01	H4	H5	120.0°	120.0°
C06	C07	C10	C08	178.9°	179.9°
C06	C07	C08	C09	1.2°	0.0°
C06	C07	C10	C11	179.2°	157.4°
C06	C07	C08	H7	178.8°	180.0°
C06	C07	C10	H9	0.8°	22.6°
C03	C09	C08	C07	0.7°	0.0°
C03	C09	C08	H8	180.0°	179.9°
C03	C09	C08	H7	179.3°	180.0°
C10	C07	C08	C09	179.9°	180.0°
C07	C10	C11	H9	180.0°	180.0°
C07	C10	C11	C15	160.3°	172.8°
C07	C10	C11	S12	21.5°	7.3°
C10	C07	C06	H6	0.3°	0.1°
C10	C07	C08	H7	0.1°	0.0°
C07	C08	C09	H7	180.0°	180.0°
C08	C07	C10	C11	1.9°	22.5°
C08	C07	C06	H6	178.6°	180.0°
C07	C08	C09	H8	179.3°	180.0°
C08	C07	C10	H9	178.1°	157.5°
C10	C11	C15	O16	1.9°	0.1°
C10	C11	C15	S12	178.5°	179.9°
C10	C11	C15	N14	179.4°	180.0°
C10	C11	S12	C13	179.3°	179.9°
O16	C15	C11	N14	178.7°	179.9°
O16	C15	C11	S12	179.6°	179.8°
O16	C15	N14	C13	178.9°	180.0°
O16	C15	N14	H10	1.1°	0.0°
C15	C11	S12	C13	1.1°	0.2°
C11	C15	N14	C13	0.2°	0.1°
C15	C11	C10	H9	19.7°	7.2°
C11	C15	N14	H10	179.8°	179.9°
S12	C11	C15	N14	0.8°	0.1°
C11	S12	C13	N14	1.0°	0.2°
C11	S12	C13	N17	179.5°	179.9°
S12	C11	C10	H9	158.5°	172.7°
C15	N14	C13	S12	0.5°	0.3°
C15	N14	C13	H10	180.0°	180.0°
C15	N14	C13	N17	179.9°	179.9°
S12	C13	N14	N17	179.6°	179.7°
S12	C13	N17	C18	1.0°	0.4°
S12	C13	N14	H10	179.5°	179.8°
N14	C13	N17	C18	179.5°	180.0°
C13	N17	C18	C23	62.6°	45.3°
C13	N17	C18	C19	120.0°	135.0°
N17	C13	N14	H10	0.1°	0.1°
N17	C18	C23	C19	177.3°	179.7°
N17	C18	C23	C22	179.0°	179.7°
N17	C18	C19	C20	179.4°	179.7°
N17	C18	C19	H1	0.6°	0.3°
N17	C18	C23	H12	1.0°	0.2°
C18	C23	C22	H12	180.0°	180.0°
C18	C23	C22	C21	0.5°	0.1°
C23	C18	C19	C20	2.0°	0.1°
C23	C18	C19	H1	178.0°	180.0°
C18	C23	C22	H2	179.5°	179.9°
C22	C23	C18	C19	1.7°	0.1°
C23	C22	C21	H2	180.0°	180.0°
C23	C22	C21	C20	0.4°	0.0°
C23	C22	C21	H11	179.6°	180.0°
C18	C19	C20	H1	180.0°	179.9°
C18	C19	C20	C21	1.2°	0.0°
C18	C19	C20	CL24	178.4°	180.0°
C19	C18	C23	H12	178.3°	179.9°
C22	C21	C20	C19	0.0°	0.0°
C22	C21	C20	H11	180.0°	180.0°
C22	C21	C20	CL24	179.5°	180.0°
C21	C22	C23	H12	179.5°	179.9°
C19	C20	C21	CL24	179.5°	179.9°
C19	C20	C21	H11	180.0°	180.0°
C21	C20	C19	H1	178.8°	180.0°
C20	C21	C22	H2	179.6°	179.9°
CL24	C20	C19	H1	1.6°	0.1°
CL24	C20	C21	H11	0.5°	0.1°
H2	C22	C21	H11	0.4°	0.0°
H2	C22	C23	H12	0.5°	0.1°
H3	C01	H4	H5	120.0°	120.0°
H7	C08	C09	H8	0.7°	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:	9I17