A1AIM

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O01	C02	doub	1.22Å	1.26Å
C02	O03	sing	1.35Å	1.25Å
C02	C04	sing	1.47Å	1.54Å
C05	C04	doub	1.38Å	1.39Å
C05	N06	sing	1.34Å	1.33Å
N15	C13	sing	1.35Å	1.46Å
C04	C33	sing	1.47Å	1.40Å
N06	C07	sing	1.38Å	1.35Å
C33	O34	doub	1.22Å	1.41Å
C33	C32	sing	1.48Å	1.42Å
C13	C12	sing	1.48Å	1.53Å
C13	O14	doub	1.22Å	1.19Å
C11	C10	doub	1.38Å	1.39Å	Aromatic
C11	C12	sing	1.40Å	1.39Å	Aromatic
C10	C09	sing	1.40Å	1.38Å	Aromatic
C12	C23	doub	1.40Å	1.38Å	Aromatic
C07	C32	doub	1.40Å	1.38Å	Aromatic
C07	C08	sing	1.40Å	1.41Å	Aromatic
C32	C31	sing	1.40Å	1.41Å	Aromatic
C09	C24	doub	1.40Å	1.39Å	Aromatic
C09	C08	sing	1.48Å	1.53Å
C23	C24	sing	1.38Å	1.39Å	Aromatic
C24	O25	sing	1.36Å	1.41Å
C08	C29	doub	1.39Å	1.39Å	Aromatic
S26	O25	sing	1.52Å	1.65Å
S26	O27	doub	1.42Å	1.66Å
S26	O28	doub	1.42Å	1.66Å
C31	C30	doub	1.38Å	1.40Å	Aromatic
C29	C30	sing	1.38Å	1.39Å	Aromatic
C10	H1	sing	1.08Å	1.08Å
C05	H2	sing	1.08Å	1.08Å
C11	H3	sing	1.08Å	1.08Å
C23	H4	sing	1.08Å	1.08Å
C29	H5	sing	1.08Å	1.08Å
C30	H6	sing	1.08Å	1.08Å
C31	H7	sing	1.08Å	1.08Å
N15	H8	sing	0.97Å	1.00Å
O03	H10	sing	0.97Å	0.95Å
S26	F1	sing	1.61Å	1.47Å
N15	C1	sing	1.47Å	39.99Å
C1	C2	sing	1.51Å	0.00Å
C2	C3	sing	1.38Å	0.00Å	Aromatic
C3	C4	doub	1.38Å	0.00Å	Aromatic
C4	C5	sing	1.38Å	0.00Å	Aromatic
C5	C6	doub	1.38Å	0.00Å	Aromatic
C6	C7	sing	1.38Å	0.00Å	Aromatic
C7	C2	doub	1.38Å	0.00Å	Aromatic
N06	H14	sing	0.97Å	1.00Å
C1	H9	sing	1.09Å	0.00Å
C1	H11	sing	1.09Å	0.00Å
C3	H12	sing	1.08Å	0.00Å
C4	H13	sing	1.08Å	0.00Å
C5	H15	sing	1.08Å	0.00Å
C6	H16	sing	1.08Å	0.00Å
C7	H17	sing	1.08Å	0.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O01	C02	O03	118.5°	120.0°
O01	C02	C04	120.8°	120.0°
O03	C02	C04	120.7°	120.0°
C02	O03	H10	109.5°	117.0°
C02	C04	C05	119.7°	120.6°
C02	C04	C33	120.7°	120.6°
C04	C05	N06	120.9°	122.1°
C05	C04	C33	119.7°	118.9°
C04	C05	H2	119.6°	119.0°
C05	N06	C07	121.4°	122.9°
N06	C05	H2	119.6°	118.9°
C05	N06	H14	119.3°	118.6°
N15	C13	C12	119.8°	119.9°
N15	C13	O14	120.8°	120.0°
C13	N15	H8	170.7°	120.1°
C13	N15	C1	18.6°	120.0°
C04	C33	O34	121.1°	121.4°
C04	C33	C32	117.9°	117.1°
N06	C07	C32	121.0°	120.4°
N06	C07	C08	118.6°	120.5°
C07	N06	H14	119.3°	118.6°
O34	C33	C32	121.0°	121.4°
C33	C32	C07	119.2°	118.6°
C33	C32	C31	121.4°	121.1°
C12	C13	O14	119.5°	120.0°
C13	C12	C11	119.5°	120.1°
C13	C12	C23	120.4°	120.0°
C10	C11	C12	120.0°	120.1°
C11	C10	C09	119.8°	120.1°
C11	C10	H1	120.1°	120.0°
C10	C11	H3	120.0°	119.9°
C11	C12	C23	120.1°	120.0°
C12	C11	H3	120.0°	119.9°
C10	C09	C24	120.1°	120.0°
C10	C09	C08	122.3°	120.0°
C09	C10	H1	120.1°	120.0°
C12	C23	C24	119.9°	119.9°
C12	C23	H4	120.0°	120.0°
C32	C07	C08	120.3°	119.1°
C07	C32	C31	119.4°	120.3°
C07	C08	C09	118.9°	120.2°
C07	C08	C29	120.2°	119.7°
C32	C31	C30	120.2°	119.8°
C32	C31	H7	119.9°	120.0°
C24	C09	C08	117.6°	120.0°
C09	C24	C23	120.1°	119.9°
C09	C24	O25	118.1°	120.0°
C09	C08	C29	121.0°	120.1°
C23	C24	O25	121.8°	120.1°
C24	C23	H4	120.1°	120.0°
C24	O25	S26	119.5°	114.0°
C08	C29	C30	119.7°	120.5°
C08	C29	H5	120.1°	119.7°
O25	S26	O27	108.4°	106.4°
O25	S26	O28	107.6°	106.4°
O25	S26	F1	108.6°	107.2°
O27	S26	O28	108.2°	123.2°
O27	S26	F1	115.5°	106.4°
O28	S26	F1	108.2°	106.4°
C31	C30	C29	120.1°	120.5°
C31	C30	H6	119.9°	119.7°
C30	C31	H7	119.9°	120.1°
C30	C29	H5	120.1°	119.7°
C29	C30	H6	119.9°	119.8°
H8	N15	C1	170.7°	120.0°
N15	C1	C2	90.0°	109.5°
N15	C1	H9	90.0°	109.5°
N15	C1	H11	90.0°	109.5°
C1	C2	C3	90.0°	120.0°
C1	C2	C7	90.0°	120.0°
C2	C1	H9	90.0°	109.5°
C2	C1	H11	90.0°	109.4°
C2	C3	C4	90.0°	120.0°
C3	C2	C7	90.0°	120.0°
C2	C3	H12	90.0°	120.0°
C3	C4	C5	90.0°	120.0°
C4	C3	H12	90.0°	120.0°
C3	C4	H13	90.0°	120.0°
C4	C5	C6	90.0°	120.0°
C5	C4	H13	90.0°	120.0°
C4	C5	H15	90.0°	120.0°
C5	C6	C7	90.0°	120.0°
C6	C5	H15	90.0°	120.0°
C5	C6	H16	90.0°	120.0°
C6	C7	C2	90.0°	120.0°
C7	C6	H16	90.0°	120.0°
C6	C7	H17	90.0°	120.0°
C2	C7	H17	90.0°	120.0°
H9	C1	H11	90.0°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O01	C02	O03	C04	177.5°	179.9°
O01	C02	C04	C05	18.2°	0.3°
O01	C02	C04	C33	161.6°	180.0°
O01	C02	O03	H10	0.0°	0.1°
O03	C02	C04	C05	164.4°	179.6°
O03	C02	C04	C33	15.8°	0.0°
C02	C04	C05	C33	179.8°	179.7°
C02	C04	C05	N06	178.5°	180.0°
C02	C04	C33	O34	1.2°	0.0°
C02	C04	C33	C32	179.3°	180.0°
C02	C04	C05	H2	1.5°	0.1°
C04	C02	O03	H10	177.5°	180.0°
C04	C05	N06	H2	180.0°	179.9°
C04	C05	N06	C07	1.5°	0.0°
C05	C04	C33	O34	178.9°	179.7°
C05	C04	C33	C32	0.5°	0.3°
C04	C05	N06	H14	178.6°	179.9°
N06	C05	C04	C33	1.3°	0.3°
C05	N06	C07	H14	180.0°	179.9°
C05	N06	C07	C32	0.8°	0.3°
C05	N06	C07	C08	179.2°	180.0°
N15	C13	C12	O14	179.9°	179.9°
N15	C13	C12	C11	58.1°	0.0°
N15	C13	C12	C23	121.9°	180.0°
C13	N15	H8	C1	179.8°	180.0°
C13	N15	C1	C2	90.0°	180.0°
C13	N15	C1	H9	90.0°	60.0°
C13	N15	C1	H11	90.0°	60.0°
C04	C33	O34	C32	179.5°	180.0°
C04	C33	C32	C07	0.1°	0.1°
C04	C33	C32	C31	179.8°	180.0°
C33	C04	C05	H2	178.7°	179.7°
N06	C07	C32	C33	0.0°	0.2°
N06	C07	C32	C08	180.0°	179.8°
N06	C07	C32	C31	179.9°	179.7°
N06	C07	C08	C09	0.6°	0.2°
N06	C07	C08	C29	179.5°	179.8°
C07	N06	C05	H2	178.5°	180.0°
O34	C33	C32	C07	179.6°	179.9°
O34	C33	C32	C31	0.3°	0.0°
C33	C32	C07	C31	179.9°	179.9°
C33	C32	C07	C08	180.0°	180.0°
C33	C32	C31	C30	179.6°	180.0°
C33	C32	C31	H7	0.4°	0.1°
C13	C12	C11	C10	179.9°	180.0°
C13	C12	C11	C23	179.9°	180.0°
C13	C12	C23	C24	179.8°	179.7°
C13	C12	C11	H3	0.1°	0.0°
C13	C12	C23	H4	0.2°	0.0°
C12	C13	N15	H8	112.5°	0.0°
C12	C13	N15	C1	67.6°	180.0°
O14	C13	C12	C11	121.8°	180.0°
O14	C13	C12	C23	58.2°	0.0°
O14	C13	N15	H8	67.4°	180.0°
O14	C13	N15	C1	112.5°	0.0°
C10	C11	C12	H3	180.0°	180.0°
C11	C10	C09	H1	180.0°	179.7°
C10	C11	C12	C23	0.0°	0.0°
C11	C10	C09	C24	0.6°	0.3°
C11	C10	C09	C08	179.7°	179.8°
C12	C11	C10	C09	0.2°	0.0°
C11	C12	C23	C24	0.2°	0.3°
C12	C11	C10	H1	179.8°	179.7°
C11	C12	C23	H4	179.8°	180.0°
C10	C09	C08	C07	92.5°	115.0°
C10	C09	C24	C08	179.1°	179.9°
C10	C09	C24	C23	0.9°	0.6°
C10	C09	C24	O25	179.3°	180.0°
C10	C09	C08	C29	88.5°	65.1°
C09	C10	C11	H3	179.8°	180.0°
C12	C23	C24	C09	0.7°	0.6°
C12	C23	C24	H4	180.0°	179.7°
C12	C23	C24	O25	179.1°	180.0°
C23	C12	C11	H3	180.0°	180.0°
C32	C07	C08	C09	179.4°	180.0°
C32	C07	C08	C29	0.4°	0.0°
C07	C32	C31	C30	0.5°	0.1°
C07	C32	C31	H7	179.5°	180.0°
C32	C07	N06	H14	179.2°	179.8°
C08	C07	C32	C31	0.1°	0.1°
C07	C08	C09	C24	86.6°	64.9°
C07	C08	C09	C29	178.9°	180.0°
C07	C08	C29	C30	0.6°	0.0°
C07	C08	C29	H5	179.4°	180.0°
C08	C07	N06	H14	0.7°	0.1°
C32	C31	C30	H7	180.0°	179.9°
C32	C31	C30	C29	0.4°	0.0°
C32	C31	C30	H6	179.6°	179.9°
C09	C24	C23	O25	178.4°	179.4°
C24	C09	C08	C29	92.4°	115.0°
C09	C24	O25	S26	143.8°	90.0°
C24	C09	C10	H1	179.4°	180.0°
C09	C24	C23	H4	179.3°	179.7°
C08	C09	C24	C23	180.0°	179.5°
C08	C09	C24	O25	1.5°	0.1°
C09	C08	C29	C30	179.5°	179.9°
C08	C09	C10	H1	0.3°	0.1°
C09	C08	C29	H5	0.5°	0.0°
C23	C24	O25	S26	37.8°	89.4°
C24	O25	S26	O27	73.1°	32.0°
C24	O25	S26	O28	170.2°	165.0°
O25	C24	C23	H4	0.9°	0.3°
C24	O25	S26	F1	53.2°	81.5°
C08	C29	C30	C31	0.2°	0.0°
C08	C29	C30	H5	180.0°	180.0°
C08	C29	C30	H6	179.8°	180.0°
O25	S26	O27	O28	116.4°	123.0°
O25	S26	O27	F1	122.1°	114.1°
O25	S26	O28	F1	117.2°	114.0°
O27	S26	O28	F1	125.9°	123.0°
C31	C30	C29	H6	180.0°	179.9°
C31	C30	C29	H5	179.8°	180.0°
C29	C30	C31	H7	179.7°	179.9°
H1	C10	C11	H3	0.2°	0.3°
H2	C05	N06	H14	1.4°	0.1°
H5	C29	C30	H6	0.2°	0.0°
H6	C30	C31	H7	0.3°	0.0°
H8	N15	C1	C2	90.0°	0.0°
H8	N15	C1	H9	90.0°	120.0°
H8	N15	C1	H11	90.0°	120.0°
N15	C1	C2	H9	90.0°	120.0°
N15	C1	C2	H11	90.0°	120.0°
N15	C1	C2	C3	90.0°	90.0°
N15	C1	C2	C7	90.0°	90.3°
N15	C1	H9	H11	90.0°	120.0°
C1	C2	C3	C7	90.0°	179.7°
C1	C2	C3	C4	90.0°	180.0°
C1	C2	C7	C6	90.0°	179.8°
C2	C1	H9	H11	90.0°	119.9°
C1	C2	C3	H12	90.0°	0.0°
C1	C2	C7	H17	90.0°	0.2°
C2	C3	C4	H12	90.0°	179.9°
C2	C3	C4	C5	90.0°	0.1°
C3	C2	C7	C6	90.0°	0.5°
C3	C2	C1	H9	90.0°	30.0°
C3	C2	C1	H11	90.0°	150.0°
C2	C3	C4	H13	90.0°	179.9°
C3	C2	C7	H17	90.0°	180.0°
C3	C4	C5	H13	90.0°	179.9°
C3	C4	C5	C6	90.0°	0.1°
C4	C3	C2	C7	90.0°	0.3°
C3	C4	C5	H15	90.0°	179.9°
C4	C5	C6	H15	90.0°	180.0°
C4	C5	C6	C7	90.0°	0.2°
C5	C4	C3	H12	90.0°	180.0°
C4	C5	C6	H16	90.0°	180.0°
C5	C6	C7	H16	90.0°	179.8°
C5	C6	C7	C2	90.0°	0.5°
C6	C5	C4	H13	90.0°	180.0°
C5	C6	C7	H17	90.0°	180.0°
C6	C7	C2	H17	90.0°	179.5°
C7	C6	C5	H15	90.0°	179.8°
C7	C2	C1	H9	90.0°	149.7°
C7	C2	C1	H11	90.0°	29.7°
C7	C2	C3	H12	90.0°	179.7°
C2	C7	C6	H16	90.0°	179.7°
H12	C3	C4	H13	90.0°	0.1°
H13	C4	C5	H15	90.0°	0.1°
H15	C5	C6	H16	90.0°	0.0°
H16	C6	C7	H17	90.0°	0.2°

Release date:	2024-09-25
Definition date:	2024-03-19
Last modified:	2024-09-27
Release status:	REL
Processing site:	RCSB
Derived from:	9B3B