A1DC3

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O21	C20	doub	1.22Å	1.23Å
C20	C22	sing	1.47Å	1.45Å
C20	N19	sing	1.35Å	1.40Å
C22	C1	doub	1.36Å	1.36Å
N19	C17	sing	1.34Å	1.38Å
CL33	C14	sing	1.74Å	1.75Å
C1	N16	sing	1.38Å	1.37Å
C1	C2	sing	1.48Å	1.51Å
C17	N16	sing	1.34Å	1.38Å
C17	O18	doub	1.22Å	1.23Å
C14	C15	doub	1.38Å	1.39Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
C15	C10	sing	1.39Å	1.41Å	Aromatic
O3	C2	doub	1.21Å	1.24Å
C2	N4	sing	1.35Å	1.35Å
C6	C5	sing	1.53Å	1.53Å
C6	N7	sing	1.47Å	1.47Å
CL34	C13	sing	1.74Å	1.75Å
C5	N4	sing	1.47Å	1.47Å
N4	C9	sing	1.47Å	1.47Å
C13	C12	doub	1.38Å	1.39Å	Aromatic
C8	N7	sing	1.47Å	1.46Å
C8	C9	sing	1.53Å	1.53Å
N7	C10	sing	1.40Å	1.42Å
C10	C11	doub	1.40Å	1.42Å	Aromatic
C12	C11	sing	1.39Å	1.40Å	Aromatic
C11	N30	sing	1.40Å	1.42Å
C32	C31	sing	1.51Å	1.51Å
N30	S35	sing	1.66Å	1.70Å
C31	C29	doub	1.38Å	1.40Å	Aromatic
C31	C28	sing	1.38Å	1.40Å	Aromatic
C29	C27	sing	1.38Å	1.39Å	Aromatic
C28	C26	doub	1.38Å	1.39Å	Aromatic
C27	C25	doub	1.38Å	1.40Å	Aromatic
C26	C25	sing	1.38Å	1.40Å	Aromatic
C25	S35	sing	1.76Å	1.78Å
S35	O23	doub	1.42Å	1.47Å
S35	O24	doub	1.42Å	1.47Å
C8	H1	sing	1.09Å	1.10Å
C8	H2	sing	1.09Å	1.10Å
C6	H3	sing	1.09Å	1.10Å
C6	H4	sing	1.09Å	1.10Å
C9	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.09Å	1.10Å
C5	H7	sing	1.09Å	1.10Å
C5	H8	sing	1.09Å	1.10Å
C12	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.08Å	1.08Å
C22	H11	sing	1.08Å	1.08Å
C26	H12	sing	1.08Å	1.08Å
C27	H13	sing	1.08Å	1.08Å
C28	H14	sing	1.08Å	1.08Å
C29	H15	sing	1.08Å	1.08Å
C32	H16	sing	1.09Å	1.10Å
C32	H17	sing	1.09Å	1.10Å
C32	H18	sing	1.09Å	1.10Å
N16	H19	sing	0.97Å	1.00Å
N19	H20	sing	0.97Å	1.00Å
N30	H21	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O21	C20	C22	125.3°	120.6°
O21	C20	N19	120.2°	120.6°
C22	C20	N19	114.5°	118.8°
C20	C22	C1	119.8°	118.4°
C20	C22	H11	120.1°	120.8°
C20	N19	C17	127.0°	120.4°
C20	N19	H20	116.5°	119.8°
C22	C1	N16	121.0°	119.4°
C22	C1	C2	125.4°	120.3°
C1	C22	H11	120.1°	120.8°
N19	C17	N16	113.9°	121.8°
N19	C17	O18	123.1°	119.2°
C17	N19	H20	116.5°	119.8°
CL33	C14	C15	119.0°	119.9°
CL33	C14	C13	121.6°	119.9°
N16	C1	C2	113.6°	120.3°
C1	N16	C17	123.8°	121.1°
C1	N16	H19	118.1°	119.4°
C1	C2	O3	116.5°	120.0°
C1	C2	N4	119.5°	120.0°
N16	C17	O18	122.9°	119.1°
C17	N16	H19	118.1°	119.4°
C15	C14	C13	119.5°	120.1°
C14	C15	C10	122.4°	120.1°
C14	C15	H10	118.8°	120.0°
C14	C13	CL34	121.8°	119.9°
C14	C13	C12	119.5°	120.2°
C15	C10	N7	116.3°	120.1°
C15	C10	C11	117.5°	119.8°
C10	C15	H10	118.8°	120.0°
O3	C2	N4	124.0°	120.0°
C2	N4	C5	126.4°	120.9°
C2	N4	C9	119.2°	120.9°
C5	C6	N7	110.2°	109.4°
C6	C5	N4	110.5°	108.5°
C5	C6	H3	109.3°	109.5°
C5	C6	H4	109.3°	109.5°
C6	C5	H7	109.2°	109.6°
C6	C5	H8	109.2°	109.6°
C6	N7	C8	112.8°	111.3°
C6	N7	C10	117.3°	111.0°
N7	C6	H3	109.3°	109.5°
N7	C6	H4	109.3°	109.5°
CL34	C13	C12	118.7°	119.9°
C5	N4	C9	112.8°	118.2°
N4	C5	H7	109.2°	109.6°
N4	C5	H8	109.2°	109.7°
N4	C9	C8	109.8°	108.5°
N4	C9	H5	109.4°	109.6°
N4	C9	H6	109.4°	109.8°
C13	C12	C11	121.3°	120.0°
C13	C12	H9	119.4°	120.0°
N7	C8	C9	109.8°	109.3°
C8	N7	C10	121.7°	111.0°
N7	C8	H1	109.4°	109.5°
N7	C8	H2	109.4°	109.5°
C9	C8	H1	109.4°	109.5°
C9	C8	H2	109.4°	109.5°
C8	C9	H5	109.4°	109.6°
C8	C9	H6	109.4°	109.7°
N7	C10	C11	126.2°	120.1°
C10	C11	C12	119.9°	119.9°
C10	C11	N30	121.9°	120.0°
C12	C11	N30	118.3°	120.1°
C11	C12	H9	119.4°	120.0°
C11	N30	S35	124.2°	120.0°
C11	N30	H21	105.7°	120.0°
C32	C31	C29	120.6°	119.9°
C32	C31	C28	120.8°	120.0°
C31	C32	H16	109.5°	109.4°
C31	C32	H17	109.4°	109.4°
C31	C32	H18	109.5°	109.5°
N30	S35	C25	109.3°	107.2°
N30	S35	O23	103.6°	106.4°
N30	S35	O24	107.0°	106.4°
S35	N30	H21	105.7°	120.0°
C29	C31	C28	118.5°	120.0°
C31	C29	C27	121.2°	120.0°
C31	C29	H15	119.4°	120.0°
C31	C28	C26	121.3°	120.0°
C31	C28	H14	119.4°	120.0°
C29	C27	C25	118.8°	120.0°
C29	C27	H13	120.6°	120.0°
C27	C29	H15	119.4°	120.0°
C28	C26	C25	118.8°	120.0°
C28	C26	H12	120.6°	120.0°
C26	C28	H14	119.4°	120.0°
C27	C25	C26	121.4°	120.0°
C27	C25	S35	119.3°	119.9°
C25	C27	H13	120.6°	120.0°
C26	C25	S35	119.3°	120.1°
C25	C26	H12	120.6°	120.0°
C25	S35	O23	108.8°	106.5°
C25	S35	O24	107.9°	106.4°
O23	S35	O24	119.9°	123.2°
H1	C8	H2	109.4°	109.5°
H3	C6	H4	109.5°	109.5°
H5	C9	H6	109.5°	109.6°
H7	C5	H8	109.5°	109.8°
H16	C32	H17	109.5°	109.4°
H16	C32	H18	109.5°	109.5°
H17	C32	H18	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O21	C20	C22	N19	180.0°	179.5°
O21	C20	C22	C1	180.0°	180.0°
O21	C20	N19	C17	180.0°	179.8°
O21	C20	C22	H11	0.0°	0.0°
O21	C20	N19	H20	0.0°	0.5°
C20	C22	C1	H11	180.0°	180.0°
C22	C20	N19	C17	0.1°	0.7°
C20	C22	C1	N16	0.1°	0.0°
C20	C22	C1	C2	180.0°	179.7°
C22	C20	N19	H20	179.9°	180.0°
N19	C20	C22	C1	0.1°	0.5°
C20	N19	C17	H20	180.0°	179.3°
C20	N19	C17	N16	0.1°	0.5°
C20	N19	C17	O18	180.0°	179.4°
N19	C20	C22	H11	180.0°	179.5°
C22	C1	N16	C2	179.9°	179.7°
C22	C1	N16	C17	0.1°	0.3°
C22	C1	C2	O3	82.2°	91.9°
C22	C1	C2	N4	97.7°	88.2°
C22	C1	N16	H19	179.9°	179.7°
N19	C17	N16	C1	0.1°	0.1°
N19	C17	N16	O18	179.9°	179.9°
N19	C17	N16	H19	179.9°	180.0°
CL33	C14	C15	C13	180.0°	180.0°
CL33	C14	C15	C10	180.0°	180.0°
CL33	C14	C13	CL34	0.0°	0.0°
CL33	C14	C13	C12	180.0°	180.0°
CL33	C14	C15	H10	0.0°	0.1°
C1	N16	C17	H19	180.0°	180.0°
C1	N16	C17	O18	180.0°	180.0°
N16	C1	C2	O3	97.9°	87.8°
N16	C1	C2	N4	82.2°	92.2°
N16	C1	C22	H11	180.0°	180.0°
C2	C1	N16	C17	180.0°	180.0°
C1	C2	O3	N4	179.9°	179.9°
C1	C2	N4	C5	9.9°	175.3°
C1	C2	N4	C9	174.7°	4.7°
C2	C1	C22	H11	0.1°	0.3°
C2	C1	N16	H19	0.0°	0.1°
N16	C17	N19	H20	179.9°	179.8°
O18	C17	N16	H19	0.0°	0.0°
O18	C17	N19	H20	0.0°	0.1°
C14	C15	C10	H10	180.0°	179.9°
C15	C14	C13	CL34	179.9°	180.0°
C15	C14	C13	C12	0.0°	0.0°
C14	C15	C10	N7	179.9°	179.7°
C14	C15	C10	C11	0.0°	0.0°
C13	C14	C15	C10	0.0°	0.0°
C14	C13	CL34	C12	180.0°	180.0°
C14	C13	C12	C11	0.0°	0.0°
C14	C13	C12	H9	180.0°	180.0°
C13	C14	C15	H10	180.0°	179.9°
C15	C10	N7	C6	32.1°	64.6°
C15	C10	N7	C8	114.2°	59.7°
C15	C10	N7	C11	179.9°	179.7°
C15	C10	C11	C12	0.1°	0.0°
C15	C10	C11	N30	179.9°	180.0°
O3	C2	N4	C5	170.0°	4.6°
O3	C2	N4	C9	5.2°	175.4°
C2	N4	C5	C6	110.0°	128.8°
C2	N4	C5	C9	165.6°	180.0°
C2	N4	C9	C8	110.1°	128.8°
C2	N4	C9	H5	129.8°	9.1°
C2	N4	C9	H6	9.9°	111.3°
C2	N4	C5	H7	129.8°	111.5°
C2	N4	C5	H8	10.1°	9.1°
C5	C6	N7	H3	120.1°	120.0°
C5	C6	N7	H4	120.1°	120.0°
C6	C5	N4	H7	120.2°	119.7°
C6	C5	N4	H8	120.1°	119.7°
C6	C5	N4	C9	55.5°	51.2°
C5	C6	N7	C8	56.6°	63.1°
C5	C6	N7	C10	154.3°	172.8°
C5	C6	H3	H4	119.7°	120.0°
C6	C5	H7	H8	119.5°	120.5°
N7	C6	C5	N4	53.8°	53.8°
C6	N7	C8	C10	147.6°	124.1°
C6	N7	C8	C9	57.8°	63.1°
C6	N7	C10	C11	148.0°	115.7°
C6	N7	C8	H1	62.3°	177.0°
C6	N7	C8	H2	177.9°	56.8°
N7	C6	H3	H4	119.7°	120.1°
N7	C6	C5	H7	66.4°	65.9°
N7	C6	C5	H8	173.9°	173.6°
CL34	C13	C12	C11	180.0°	180.0°
CL34	C13	C12	H9	0.0°	0.0°
C5	N4	C9	C8	56.6°	51.2°
N4	C5	C6	H3	66.3°	66.2°
N4	C5	C6	H4	173.9°	173.8°
C5	N4	C9	H5	63.5°	170.9°
C5	N4	C9	H6	176.6°	68.7°
N4	C5	H7	H8	119.5°	120.5°
N4	C9	C8	N7	56.3°	53.9°
N4	C9	C8	H5	120.1°	119.7°
N4	C9	C8	H6	120.0°	119.9°
N4	C9	C8	H1	63.8°	173.8°
N4	C9	C8	H2	176.3°	66.1°
N4	C9	H5	H6	119.9°	120.5°
C9	N4	C5	H7	64.6°	68.5°
C9	N4	C5	H8	175.7°	170.9°
C13	C12	C11	C10	0.1°	0.1°
C13	C12	C11	H9	180.0°	179.9°
C13	C12	C11	N30	179.9°	180.0°
N7	C8	C9	H1	120.1°	119.9°
N7	C8	C9	H2	120.1°	120.0°
C8	N7	C10	C11	65.7°	120.0°
N7	C8	H1	H2	119.9°	120.1°
C8	N7	C6	H3	63.5°	56.9°
C8	N7	C6	H4	176.7°	176.9°
N7	C8	C9	H5	63.8°	173.5°
N7	C8	C9	H6	176.3°	66.0°
C9	C8	N7	C10	154.6°	172.7°
C9	C8	H1	H2	119.9°	120.1°
C8	C9	H5	H6	119.8°	120.5°
N7	C10	C11	C12	180.0°	179.8°
N7	C10	C11	N30	0.2°	0.3°
C10	N7	C8	H1	85.4°	52.8°
C10	N7	C8	H2	34.5°	67.3°
C10	N7	C6	H3	85.7°	67.2°
C10	N7	C6	H4	34.1°	52.8°
N7	C10	C15	H10	0.1°	0.2°
C10	C11	C12	N30	179.9°	179.9°
C10	C11	N30	S35	86.6°	144.5°
C10	C11	C12	H9	179.9°	180.0°
C11	C10	C15	H10	180.0°	179.9°
C10	C11	N30	H21	35.5°	35.6°
C12	C11	N30	S35	93.3°	35.4°
C12	C11	N30	H21	144.7°	144.5°
C11	N30	S35	H21	122.0°	179.9°
C11	N30	S35	C25	15.4°	61.0°
C11	N30	S35	O23	131.3°	52.6°
C11	N30	S35	O24	101.1°	174.4°
N30	C11	C12	H9	0.1°	0.1°
C32	C31	C29	C28	180.0°	179.6°
C32	C31	C29	C27	180.0°	180.0°
C32	C31	C28	C26	180.0°	180.0°
C32	C31	C28	H14	0.0°	0.1°
C32	C31	C29	H15	0.0°	0.1°
C31	C32	H16	H17	120.0°	119.9°
C31	C32	H16	H18	120.0°	120.1°
C31	C32	H17	H18	120.0°	120.1°
N30	S35	C25	C27	103.5°	90.3°
N30	S35	C25	C26	76.5°	90.0°
N30	S35	C25	O23	112.4°	113.6°
N30	S35	C25	O24	115.9°	113.5°
N30	S35	O23	O24	119.0°	123.0°
C31	C29	C27	H15	180.0°	179.9°
C29	C31	C28	C26	0.0°	0.4°
C31	C29	C27	C25	0.1°	0.1°
C31	C29	C27	H13	179.9°	179.9°
C29	C31	C28	H14	180.0°	179.7°
C29	C31	C32	H16	90.0°	90.1°
C29	C31	C32	H17	150.0°	150.0°
C29	C31	C32	H18	30.0°	30.0°
C28	C31	C29	C27	0.0°	0.4°
C31	C28	C26	H14	180.0°	179.9°
C31	C28	C26	C25	0.0°	0.0°
C31	C28	C26	H12	180.0°	179.9°
C28	C31	C29	H15	180.0°	179.7°
C28	C31	C32	H16	90.0°	90.4°
C28	C31	C32	H17	30.0°	29.5°
C28	C31	C32	H18	150.0°	149.6°
C29	C27	C25	H13	180.0°	180.0°
C29	C27	C25	C26	0.1°	0.3°
C29	C27	C25	S35	180.0°	179.9°
C28	C26	C25	C27	0.0°	0.3°
C28	C26	C25	H12	180.0°	180.0°
C28	C26	C25	S35	180.0°	180.0°
C27	C25	C26	S35	179.9°	179.7°
C27	C25	S35	O23	9.0°	23.3°
C27	C25	S35	O24	140.6°	156.2°
C27	C25	C26	H12	180.0°	179.7°
C25	C27	C29	H15	179.9°	180.0°
C26	C25	S35	O23	171.1°	156.4°
C26	C25	S35	O24	39.5°	23.5°
C26	C25	C27	H13	179.9°	179.7°
C25	C26	C28	H14	180.0°	180.0°
C25	S35	O23	O24	124.8°	123.0°
S35	C25	C26	H12	0.1°	0.0°
S35	C25	C27	H13	0.0°	0.0°
C25	S35	N30	H21	106.6°	119.1°
O23	S35	N30	H21	9.2°	127.3°
O24	S35	N30	H21	136.9°	5.7°
H1	C8	C9	H5	176.1°	66.5°
H1	C8	C9	H6	56.2°	53.9°
H2	C8	C9	H5	56.2°	53.6°
H2	C8	C9	H6	63.7°	174.0°
H3	C6	C5	H7	173.5°	174.1°
H3	C6	C5	H8	53.8°	53.6°
H4	C6	C5	H7	53.7°	54.1°
H4	C6	C5	H8	66.0°	66.5°
H12	C26	C28	H14	0.0°	0.0°
H13	C27	C29	H15	0.1°	0.1°
H16	C32	H17	H18	120.0°	120.0°

Release date:	2026-09-09
Definition date:	2026-04-22
Last modified:	2026-09-04
Release status:	REL
Processing site:	RCSB
Derived from:	12XD