A1CIB

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C12	C11	doub	1.38Å	1.41Å	Aromatic
C12	C13	sing	1.38Å	1.43Å	Aromatic
C11	C10	sing	1.39Å	1.43Å	Aromatic
C13	C14	doub	1.40Å	1.40Å	Aromatic
C10	C9	doub	1.37Å	1.40Å	Aromatic
C14	C9	sing	1.40Å	1.43Å	Aromatic
C14	C15	sing	1.48Å	1.56Å
C9	C7	sing	1.51Å	1.55Å
C4	C5	doub	1.38Å	1.41Å	Aromatic
C4	C3	sing	1.38Å	1.43Å	Aromatic
C5	C6	sing	1.38Å	1.41Å	Aromatic
C15	O3	doub	1.22Å	1.21Å
C15	N2	sing	1.34Å	1.45Å
CL1	C3	sing	1.74Å	1.76Å
C3	C1	doub	1.38Å	1.42Å	Aromatic
N1	S1	sing	1.66Å	1.67Å
C6	C7	sing	1.51Å	1.55Å
C6	C2	doub	1.38Å	1.44Å	Aromatic
C7	N2	sing	1.47Å	1.44Å
C7	O8	sing	1.43Å	1.45Å
C1	C2	sing	1.38Å	1.43Å	Aromatic
C1	S1	sing	1.76Å	1.75Å
S1	O2	doub	1.42Å	1.48Å
S1	O1	doub	1.42Å	1.47Å
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
O8	H6	sing	0.97Å	0.95Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
N2	H11	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C12	C13	120.3°	120.3°
C12	C11	C10	119.9°	120.1°
C12	C11	H8	120.1°	120.0°
C11	C12	H9	119.9°	119.8°
C12	C13	C14	118.6°	119.8°
C13	C12	H9	119.9°	119.8°
C12	C13	H10	120.7°	120.1°
C11	C10	C9	120.6°	120.0°
C11	C10	H7	119.7°	120.0°
C10	C11	H8	120.1°	119.9°
C13	C14	C9	122.3°	119.4°
C13	C14	C15	129.8°	132.4°
C14	C13	H10	120.7°	120.1°
C10	C9	C14	118.4°	120.3°
C10	C9	C7	132.2°	133.3°
C9	C10	H7	119.7°	120.0°
C9	C14	C15	107.9°	108.3°
C14	C9	C7	109.4°	106.4°
C14	C15	O3	131.0°	124.8°
C14	C15	N2	104.5°	110.3°
C9	C7	C6	114.9°	110.1°
C9	C7	N2	104.4°	106.3°
C9	C7	O8	111.9°	110.2°
C5	C4	C3	120.0°	120.0°
C4	C5	C6	120.3°	120.0°
C5	C4	H4	120.0°	120.0°
C4	C5	H5	119.8°	120.0°
C4	C3	CL1	118.8°	120.0°
C4	C3	C1	122.3°	120.0°
C3	C4	H4	120.0°	120.1°
C5	C6	C7	118.7°	120.0°
C5	C6	C2	117.9°	120.0°
C6	C5	H5	119.9°	120.1°
O3	C15	N2	124.5°	124.8°
C15	N2	C7	113.8°	108.7°
C15	N2	H11	123.1°	125.6°
CL1	C3	C1	118.9°	120.0°
C3	C1	C2	115.6°	120.0°
C3	C1	S1	121.2°	120.1°
N1	S1	C1	111.4°	107.2°
N1	S1	O2	109.5°	106.4°
N1	S1	O1	108.7°	106.4°
S1	N1	H1	109.5°	119.9°
S1	N1	H2	109.5°	120.0°
C7	C6	C2	123.3°	120.0°
C6	C7	N2	112.6°	110.1°
C6	C7	O8	105.9°	110.0°
C6	C2	C1	123.8°	120.0°
C6	C2	H3	118.1°	120.0°
N2	C7	O8	107.1°	110.1°
C7	N2	H11	123.1°	125.7°
C7	O8	H6	109.5°	114.1°
C2	C1	S1	123.2°	120.0°
C1	C2	H3	118.1°	120.0°
C1	S1	O2	114.1°	106.4°
C1	S1	O1	110.2°	106.4°
O2	S1	O1	102.5°	123.1°
H1	N1	H2	109.5°	120.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C12	C13	H9	180.0°	180.0°
C12	C11	C10	H8	180.0°	179.9°
C11	C12	C13	C14	0.0°	0.1°
C12	C11	C10	C9	0.0°	0.1°
C12	C11	C10	H7	180.0°	180.0°
C11	C12	C13	H10	180.0°	180.0°
C13	C12	C11	C10	0.0°	0.1°
C12	C13	C14	H10	180.0°	179.9°
C12	C13	C14	C9	0.0°	0.0°
C12	C13	C14	C15	180.0°	180.0°
C13	C12	C11	H8	180.0°	180.0°
C11	C10	C9	H7	180.0°	179.9°
C11	C10	C9	C14	0.0°	0.0°
C11	C10	C9	C7	179.9°	180.0°
C10	C11	C12	H9	180.0°	179.9°
C13	C14	C9	C10	0.0°	0.0°
C13	C14	C9	C15	180.0°	180.0°
C13	C14	C9	C7	179.9°	180.0°
C13	C14	C15	O3	0.0°	0.0°
C13	C14	C15	N2	180.0°	180.0°
C14	C13	C12	H9	180.0°	180.0°
C10	C9	C14	C7	179.9°	180.0°
C10	C9	C14	C15	180.0°	180.0°
C10	C9	C7	C6	56.3°	60.8°
C10	C9	C7	N2	180.0°	180.0°
C10	C9	C7	O8	64.5°	60.7°
C9	C10	C11	H8	180.0°	180.0°
C9	C14	C15	O3	180.0°	180.0°
C9	C14	C15	N2	0.0°	0.0°
C14	C9	C7	C6	123.8°	119.2°
C14	C9	C7	N2	0.1°	0.0°
C14	C9	C7	O8	115.4°	119.3°
C14	C9	C10	H7	180.0°	180.0°
C9	C14	C13	H10	180.0°	179.9°
C15	C14	C9	C7	0.1°	0.0°
C14	C15	O3	N2	180.0°	180.0°
C14	C15	N2	C7	0.1°	0.0°
C15	C14	C13	H10	0.0°	0.0°
C14	C15	N2	H11	179.9°	180.0°
C9	C7	C6	C5	79.6°	88.3°
C9	C7	N2	C15	0.1°	0.0°
C9	C7	C6	N2	119.2°	116.9°
C9	C7	C6	O8	124.0°	121.6°
C9	C7	C6	C2	100.4°	91.1°
C9	C7	N2	O8	118.8°	119.3°
C9	C7	O8	H6	180.0°	179.1°
C7	C9	C10	H7	0.1°	0.1°
C9	C7	N2	H11	179.9°	180.0°
C5	C4	C3	H4	180.0°	179.7°
C4	C5	C6	H5	180.0°	179.7°
C5	C4	C3	CL1	180.0°	180.0°
C5	C4	C3	C1	0.1°	0.0°
C4	C5	C6	C7	180.0°	180.0°
C4	C5	C6	C2	0.0°	0.6°
C3	C4	C5	C6	0.0°	0.3°
C4	C3	CL1	C1	179.9°	180.0°
C4	C3	C1	C2	0.2°	0.0°
C4	C3	C1	S1	180.0°	179.8°
C3	C4	C5	H5	180.0°	180.0°
C5	C6	C7	C2	180.0°	179.4°
C5	C6	C7	N2	39.7°	28.6°
C5	C6	C7	O8	156.4°	150.1°
C5	C6	C2	C1	0.2°	0.6°
C5	C6	C2	H3	179.8°	179.4°
C6	C5	C4	H4	180.0°	180.0°
O3	C15	N2	C7	179.9°	180.0°
O3	C15	N2	H11	0.1°	0.0°
C15	N2	C7	C6	125.3°	119.2°
C15	N2	C7	H11	180.0°	180.0°
C15	N2	C7	O8	118.7°	119.3°
CL1	C3	C1	C2	179.9°	180.0°
CL1	C3	C1	S1	0.1°	0.3°
CL1	C3	C4	H4	0.0°	0.3°
C3	C1	S1	N1	60.0°	65.2°
C3	C1	C2	C6	0.2°	0.3°
C3	C1	C2	S1	179.8°	179.8°
C3	C1	S1	O2	175.5°	48.3°
C3	C1	S1	O1	60.8°	178.8°
C3	C1	C2	H3	179.8°	179.7°
C1	C3	C4	H4	179.9°	179.7°
N1	S1	C1	C2	119.8°	115.0°
N1	S1	C1	O2	124.6°	113.5°
N1	S1	C1	O1	120.7°	113.6°
N1	S1	O2	O1	115.3°	123.0°
S1	N1	H1	H2	120.1°	179.9°
C6	C7	N2	O8	116.0°	121.5°
C7	C6	C2	C1	179.8°	180.0°
C7	C6	C2	H3	0.2°	0.0°
C7	C6	C5	H5	0.1°	0.3°
C6	C7	O8	H6	54.1°	59.3°
C6	C7	N2	H11	54.7°	60.8°
C2	C6	C7	N2	140.3°	152.0°
C2	C6	C7	O8	23.6°	30.5°
C6	C2	C1	H3	180.0°	180.0°
C6	C2	C1	S1	180.0°	180.0°
C2	C6	C5	H5	180.0°	179.7°
N2	C7	O8	H6	66.2°	62.1°
O8	C7	N2	H11	61.3°	60.7°
C2	C1	S1	O2	4.8°	131.5°
C2	C1	S1	O1	119.4°	1.4°
C1	S1	O2	O1	119.2°	123.0°
C1	S1	N1	H1	180.0°	90.1°
C1	S1	N1	H2	60.0°	90.0°
S1	C1	C2	H3	0.0°	0.1°
O2	S1	N1	H1	52.8°	156.4°
O2	S1	N1	H2	172.9°	23.6°
O1	S1	N1	H1	58.4°	23.5°
O1	S1	N1	H2	61.7°	156.4°
H4	C4	C5	H5	0.0°	0.3°
H7	C10	C11	H8	0.0°	0.1°
H8	C11	C12	H9	0.0°	0.0°
H9	C12	C13	H10	0.0°	0.1°

Release date:	2026-06-03
Definition date:	2025-07-14
Last modified:	2026-05-29
Release status:	REL
Processing site:	RCSB
Derived from:	9PIF