A1BH2

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C02	C01	sing	1.53Å	1.54Å
C03	C02	sing	1.51Å	1.54Å
C04	C03	doub	1.38Å	1.39Å	Aromatic
C05	C04	sing	1.38Å	1.39Å	Aromatic
C06	C05	doub	1.38Å	1.39Å	Aromatic
C07	C06	sing	1.38Å	1.39Å	Aromatic
C09	C08	sing	1.53Å	1.53Å
C08	C07	sing	1.51Å	1.54Å
C10	C07	doub	1.40Å	1.39Å	Aromatic
C11	C10	sing	1.48Å	1.54Å
C12	C11	doub	1.37Å	1.40Å	Aromatic
C13	C12	sing	1.37Å	1.43Å	Aromatic
C14	C13	doub	1.37Å	1.40Å	Aromatic
S15	C14	sing	1.76Å	1.69Å	Aromatic
C16	C14	sing	1.46Å	1.53Å
O17	C16	doub	1.22Å	1.26Å
O18	C16	sing	1.35Å	1.26Å
C03	C10	sing	1.40Å	1.39Å	Aromatic
C11	S15	sing	1.76Å	1.69Å	Aromatic
C13	H15	sing	1.08Å	1.08Å
C01	H3	sing	1.09Å	1.10Å
C01	H1	sing	1.09Å	1.10Å
C01	H2	sing	1.09Å	1.10Å
C02	H4	sing	1.09Å	1.10Å
C02	H5	sing	1.09Å	1.10Å
C04	H6	sing	1.08Å	1.08Å
C05	H7	sing	1.08Å	1.08Å
C06	H8	sing	1.08Å	1.08Å
C08	H10	sing	1.09Å	1.10Å
C08	H9	sing	1.09Å	1.10Å
C09	H12	sing	1.09Å	1.10Å
C09	H11	sing	1.09Å	1.10Å
C09	H13	sing	1.09Å	1.10Å
C12	H14	sing	1.08Å	1.08Å
O18	H16	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C01	C02	C03	112.2°	109.4°
C02	C01	H3	109.5°	109.5°
C02	C01	H1	109.5°	109.5°
C02	C01	H2	109.5°	109.5°
C01	C02	H4	108.8°	109.5°
C01	C02	H5	108.8°	109.5°
C02	C03	C04	120.2°	120.1°
C02	C03	C10	119.6°	120.1°
C03	C02	H4	108.8°	109.5°
C03	C02	H5	108.8°	109.4°
C03	C04	C05	119.7°	120.2°
C04	C03	C10	120.1°	119.9°
C03	C04	H6	120.1°	119.9°
C04	C05	C06	120.2°	120.3°
C05	C04	H6	120.2°	119.9°
C04	C05	H7	119.9°	119.8°
C05	C06	C07	120.0°	120.1°
C06	C05	H7	119.9°	119.9°
C05	C06	H8	120.0°	119.9°
C06	C07	C08	119.9°	120.0°
C06	C07	C10	119.9°	119.9°
C07	C06	H8	120.0°	119.9°
C09	C08	C07	111.6°	109.5°
C09	C08	H10	108.9°	109.5°
C09	C08	H9	109.0°	109.5°
C08	C09	H12	109.5°	109.5°
C08	C09	H11	109.5°	109.5°
C08	C09	H13	109.5°	109.5°
C08	C07	C10	120.2°	120.1°
C07	C08	H10	108.9°	109.5°
C07	C08	H9	108.9°	109.4°
C07	C10	C11	120.8°	120.1°
C07	C10	C03	120.0°	119.7°
C10	C11	C12	127.6°	125.1°
C11	C10	C03	119.2°	120.2°
C10	C11	S15	125.7°	125.2°
C11	C12	C13	113.3°	114.8°
C12	C11	S15	106.7°	109.7°
C11	C12	H14	123.4°	122.6°
C12	C13	C14	114.9°	114.7°
C12	C13	H15	122.5°	122.6°
C13	C12	H14	123.4°	122.6°
C13	C14	S15	105.7°	109.6°
C13	C14	C16	127.6°	125.2°
C14	C13	H15	122.6°	122.6°
S15	C14	C16	126.6°	125.2°
C14	S15	C11	99.4°	91.1°
C14	C16	O17	119.7°	120.0°
C14	C16	O18	120.3°	120.0°
O17	C16	O18	120.0°	120.0°
C16	O18	H16	109.5°	114.0°
H3	C01	H1	109.5°	109.4°
H3	C01	H2	109.5°	109.5°
H1	C01	H2	109.5°	109.4°
H4	C02	H5	109.4°	109.5°
H10	C08	H9	109.5°	109.4°
H12	C09	H11	109.4°	109.4°
H12	C09	H13	109.5°	109.4°
H11	C09	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C01	C02	C03	H4	120.4°	120.0°
C01	C02	C03	H5	120.4°	119.9°
C01	C02	C03	C04	19.5°	94.5°
C01	C02	C03	C10	160.0°	85.5°
C02	C01	H3	H1	120.0°	120.1°
C02	C01	H3	H2	120.0°	120.0°
C02	C01	H1	H2	120.0°	120.0°
C01	C02	H4	H5	118.7°	120.0°
C02	C03	C04	C10	179.5°	179.9°
C02	C03	C04	C05	180.0°	180.0°
C02	C03	C10	C07	179.9°	180.0°
C02	C03	C10	C11	0.6°	0.2°
C03	C02	C01	H3	180.0°	54.9°
C03	C02	C01	H1	60.0°	65.1°
C03	C02	C01	H2	60.0°	175.0°
C03	C02	H4	H5	118.7°	120.0°
C02	C03	C04	H6	0.0°	0.1°
C03	C04	C05	H6	180.0°	179.8°
C03	C04	C05	C06	0.4°	0.1°
C04	C03	C10	C07	0.5°	0.0°
C04	C03	C10	C11	179.8°	179.7°
C04	C03	C02	H4	139.9°	25.5°
C04	C03	C02	H5	101.0°	145.5°
C03	C04	C05	H7	179.6°	180.0°
C04	C05	C06	H7	180.0°	179.9°
C04	C05	C06	C07	0.3°	0.0°
C05	C04	C03	C10	0.5°	0.1°
C04	C05	C06	H8	179.7°	180.0°
C05	C06	C07	H8	180.0°	179.9°
C05	C06	C07	C08	179.9°	179.9°
C05	C06	C07	C10	0.3°	0.0°
C06	C05	C04	H6	179.6°	180.0°
C06	C07	C08	C09	91.0°	94.9°
C06	C07	C08	C10	179.8°	179.9°
C06	C07	C10	C11	179.7°	179.8°
C06	C07	C10	C03	0.5°	0.0°
C07	C06	C05	H7	179.7°	180.0°
C06	C07	C08	H10	29.3°	25.1°
C06	C07	C08	H9	148.7°	145.1°
C09	C08	C07	H10	120.3°	120.1°
C09	C08	C07	H9	120.3°	120.0°
C09	C08	C07	C10	88.8°	85.0°
C09	C08	H10	H9	119.1°	120.0°
C08	C09	H12	H11	120.0°	120.0°
C08	C09	H12	H13	120.0°	120.0°
C08	C09	H11	H13	120.0°	120.1°
C08	C07	C10	C11	0.5°	0.3°
C08	C07	C10	C03	179.8°	179.9°
C08	C07	C06	H8	0.1°	0.0°
C07	C08	H10	H9	119.0°	120.0°
C07	C08	C09	H12	180.0°	59.9°
C07	C08	C09	H11	60.0°	60.0°
C07	C08	C09	H13	60.0°	179.9°
C07	C10	C11	C03	179.3°	179.8°
C07	C10	C11	C12	81.8°	106.7°
C07	C10	C11	S15	98.5°	72.9°
C10	C07	C06	H8	179.6°	179.9°
C10	C07	C08	H10	150.9°	155.0°
C10	C07	C08	H9	31.5°	35.0°
C10	C11	C12	S15	179.7°	179.7°
C10	C11	C12	C13	179.8°	179.9°
C10	C11	S15	C14	179.9°	180.0°
C10	C11	C12	H14	0.2°	0.0°
C11	C12	C13	H14	180.0°	179.9°
C11	C12	C13	C14	0.1°	0.3°
C12	C11	S15	C14	0.1°	0.4°
C12	C11	C10	C03	98.9°	73.0°
C11	C12	C13	H15	179.9°	180.0°
C12	C13	C14	H15	180.0°	179.7°
C12	C13	C14	S15	0.1°	0.0°
C12	C13	C14	C16	179.7°	180.0°
C13	C12	C11	S15	0.0°	0.4°
C13	C14	S15	C16	179.6°	180.0°
C13	C14	C16	O17	155.5°	0.0°
C13	C14	C16	O18	24.3°	180.0°
C13	C14	S15	C11	0.1°	0.2°
C14	C13	C12	H14	179.9°	179.8°
S15	C14	C16	O17	24.0°	180.0°
S15	C14	C16	O18	156.2°	0.0°
S15	C14	C13	H15	179.9°	179.7°
C14	C16	O17	O18	179.8°	179.9°
C16	C14	S15	C11	179.7°	179.8°
C16	C14	C13	H15	0.3°	0.3°
C14	C16	O18	H16	179.8°	180.0°
O17	C16	O18	H16	0.0°	0.0°
C03	C10	C11	S15	80.8°	107.3°
C10	C03	C02	H4	39.6°	154.4°
C10	C03	C02	H5	79.5°	34.4°
C10	C03	C04	H6	179.5°	180.0°
S15	C11	C12	H14	180.0°	179.7°
H15	C13	C12	H14	0.0°	0.1°
H3	C01	H1	H2	120.0°	119.9°
H3	C01	C02	H4	59.6°	65.1°
H3	C01	C02	H5	59.6°	174.8°
H1	C01	C02	H4	60.4°	174.9°
H1	C01	C02	H5	179.6°	54.8°
H2	C01	C02	H4	179.6°	55.0°
H2	C01	C02	H5	60.5°	65.1°
H6	C04	C05	H7	0.4°	0.1°
H7	C05	C06	H8	0.3°	0.1°
H10	C08	C09	H12	59.7°	180.0°
H10	C08	C09	H11	60.3°	60.1°
H10	C08	C09	H13	179.7°	60.0°
H9	C08	C09	H12	59.7°	60.0°
H9	C08	C09	H11	179.7°	179.9°
H9	C08	C09	H13	60.3°	60.0°
H12	C09	H11	H13	120.0°	119.9°

Release date:	2025-05-14
Definition date:	2024-11-21
Last modified:	2025-05-09
Release status:	REL
Processing site:	RCSB
Derived from:	9E42