A1B4H

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	S	sing	1.81Å	1.78Å
S	C1	sing	1.76Å	1.77Å
C1	C2	doub	1.39Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.38Å	Aromatic
C5	C6	doub	1.39Å	1.39Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C6	N	sing	1.40Å	1.44Å
N	C7	sing	1.46Å	1.49Å
C7	C8	sing	1.53Å	1.54Å
C9	C8	sing	1.51Å	1.52Å
N1	C9	sing	1.35Å	1.32Å
O	C9	doub	1.21Å	1.23Å
C8	C10	sing	1.53Å	1.53Å
C10	C11	sing	1.53Å	1.52Å
C11	C12	sing	1.50Å	1.51Å
N	C12	sing	1.33Å	1.38Å
C12	O1	doub	1.21Å	1.22Å
N1	H11	sing	0.97Å	1.00Å
N1	H10	sing	0.97Å	1.00Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C7	H9	sing	1.09Å	1.10Å
C7	H8	sing	1.09Å	1.10Å
C8	H	sing	1.09Å	1.10Å
C10	H13	sing	1.09Å	1.10Å
C10	H12	sing	1.09Å	1.10Å
C11	H15	sing	1.09Å	1.10Å
C11	H14	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C3	H5	sing	1.08Å	1.08Å
C2	H4	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	S	C1	104.2°	103.0°
S	C	H2	109.5°	109.5°
S	C	H1	109.4°	109.5°
S	C	H3	109.5°	109.5°
S	C1	C2	122.6°	120.1°
S	C1	C6	116.9°	120.1°
C1	C2	C3	119.5°	120.0°
C2	C1	C6	120.3°	119.8°
C1	C2	H4	120.2°	120.0°
C2	C3	C4	120.4°	120.1°
C2	C3	H5	119.8°	119.9°
C3	C2	H4	120.2°	120.0°
C3	C4	C5	120.5°	120.2°
C3	C4	H6	119.8°	119.8°
C4	C3	H5	119.8°	119.9°
C4	C5	C6	119.9°	120.1°
C5	C4	H6	119.8°	120.0°
C4	C5	H7	120.1°	120.0°
C5	C6	C1	119.4°	119.8°
C5	C6	N	118.7°	120.1°
C6	C5	H7	120.0°	120.0°
C1	C6	N	121.7°	120.1°
C6	N	C7	117.4°	117.9°
C6	N	C12	117.7°	117.9°
N	C7	C8	113.1°	110.5°
C7	N	C12	124.9°	124.1°
N	C7	H9	108.6°	109.3°
N	C7	H8	108.6°	109.1°
C7	C8	C9	115.4°	109.6°
C7	C8	C10	108.0°	108.7°
C8	C7	H9	108.6°	109.3°
C8	C7	H8	108.5°	109.3°
C7	C8	H	107.3°	109.6°
C8	C9	N1	116.0°	120.0°
C8	C9	O	121.2°	120.0°
C9	C8	C10	110.9°	109.6°
C9	C8	H	107.6°	109.8°
N1	C9	O	122.8°	120.1°
C9	N1	H11	120.0°	120.0°
C9	N1	H10	120.0°	120.0°
C8	C10	C11	109.3°	108.4°
C10	C8	H	107.4°	109.6°
C8	C10	H13	109.5°	109.6°
C8	C10	H12	109.5°	109.7°
C10	C11	C12	114.5°	109.9°
C11	C10	H13	109.5°	109.7°
C11	C10	H12	109.5°	109.7°
C10	C11	H15	108.2°	109.4°
C10	C11	H14	108.2°	109.4°
C11	C12	N	118.4°	123.5°
C11	C12	O1	119.9°	118.2°
C12	C11	H15	108.2°	109.4°
C12	C11	H14	108.2°	109.4°
N	C12	O1	121.7°	118.3°
H11	N1	H10	120.0°	120.0°
H9	C7	H8	109.5°	109.3°
H13	C10	H12	109.5°	109.7°
H15	C11	H14	109.5°	109.3°
H2	C	H1	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	S	C1	C2	6.4°	0.1°
C	S	C1	C6	178.1°	179.8°
S	C	H2	H1	120.0°	120.0°
S	C	H2	H3	120.0°	120.0°
S	C	H1	H3	120.0°	120.0°
S	C1	C2	C6	175.4°	179.8°
S	C1	C2	C3	173.3°	180.0°
S	C1	C6	C5	173.4°	179.7°
S	C1	C6	N	2.4°	0.2°
C1	S	C	H2	180.0°	60.0°
C1	S	C	H1	60.0°	60.0°
C1	S	C	H3	60.0°	179.9°
S	C1	C2	H4	6.7°	0.2°
C1	C2	C3	H4	180.0°	179.7°
C1	C2	C3	C4	0.5°	0.6°
C2	C1	C6	C5	2.2°	0.1°
C2	C1	C6	N	178.1°	179.9°
C1	C2	C3	H5	179.4°	179.9°
C2	C3	C4	H5	180.0°	179.4°
C2	C3	C4	C5	0.8°	0.6°
C3	C2	C1	C6	2.1°	0.2°
C2	C3	C4	H6	179.1°	179.7°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	0.7°	0.3°
C3	C4	C5	H7	179.3°	179.7°
C4	C3	C2	H4	179.5°	179.7°
C4	C5	C6	H7	180.0°	180.0°
C4	C5	C6	C1	0.8°	0.1°
C4	C5	C6	N	176.8°	180.0°
C5	C4	C3	H5	179.2°	180.0°
C5	C6	C1	N	175.8°	180.0°
C5	C6	N	C7	96.0°	90.0°
C5	C6	N	C12	83.0°	90.0°
C6	C5	C4	H6	179.3°	180.0°
C1	C6	N	C7	88.1°	90.0°
C1	C6	N	C12	92.9°	90.0°
C1	C6	C5	H7	179.2°	180.0°
C6	C1	C2	H4	177.9°	180.0°
C6	N	C7	C12	178.9°	180.0°
C6	N	C7	C8	167.6°	160.9°
C6	N	C12	C11	176.4°	177.8°
C6	N	C12	O1	3.0°	2.2°
N	C6	C5	H7	3.2°	0.0°
C6	N	C7	H9	47.1°	78.8°
C6	N	C7	H8	71.9°	40.7°
N	C7	C8	H9	120.5°	120.2°
N	C7	C8	H8	120.5°	120.1°
N	C7	C8	C9	170.7°	170.5°
N	C7	C8	C10	46.0°	50.8°
C7	N	C12	C11	2.5°	2.2°
C7	N	C12	O1	178.0°	177.8°
N	C7	H9	H8	118.4°	119.4°
N	C7	C8	H	69.5°	69.0°
C7	C8	C9	C10	123.1°	119.2°
C7	C8	C9	H	119.7°	120.4°
C7	C8	C9	N1	114.1°	180.0°
C7	C8	C9	O	66.8°	0.1°
C7	C8	C10	H	115.5°	119.8°
C7	C8	C10	C11	64.3°	67.6°
C8	C7	N	C12	13.5°	19.1°
C8	C7	H9	H8	118.3°	119.6°
C7	C8	C10	H13	175.7°	172.7°
C7	C8	C10	H12	55.6°	52.2°
C8	C9	N1	O	179.1°	179.9°
C9	C8	C10	H	117.3°	120.5°
C9	C8	C10	C11	168.4°	172.7°
C8	C9	N1	H11	179.1°	0.1°
C8	C9	N1	H10	0.9°	179.7°
C9	C8	C7	H9	68.8°	50.2°
C9	C8	C7	H8	50.2°	69.4°
C9	C8	C10	H13	48.4°	53.0°
C9	C8	C10	H12	71.6°	67.5°
N1	C9	C8	C10	122.7°	60.9°
C9	N1	H11	H10	180.0°	179.8°
N1	C9	C8	H	5.6°	59.5°
O	C9	C8	C10	56.3°	119.2°
O	C9	N1	H11	0.0°	180.0°
O	C9	N1	H10	180.0°	0.2°
O	C9	C8	H	173.5°	120.4°
C8	C10	C11	H13	120.0°	119.7°
C8	C10	C11	H12	120.0°	119.7°
C8	C10	C11	C12	49.9°	48.9°
C10	C8	C7	H9	166.6°	69.5°
C10	C8	C7	H8	74.5°	170.9°
C8	C10	H13	H12	120.1°	120.5°
C8	C10	C11	H15	70.8°	71.3°
C8	C10	C11	H14	170.6°	169.0°
C10	C11	C12	H15	120.7°	120.2°
C10	C11	C12	H14	120.7°	120.1°
C10	C11	C12	N	16.2°	17.6°
C10	C11	C12	O1	163.3°	162.4°
C11	C10	C8	H	51.1°	52.2°
C11	C10	H13	H12	120.0°	120.6°
C10	C11	H15	H14	117.7°	119.7°
C11	C12	N	O1	179.4°	180.0°
C12	C11	C10	H13	169.9°	168.6°
C12	C11	C10	H12	70.1°	70.8°
C12	C11	H15	H14	117.7°	119.8°
C12	N	C7	H9	134.0°	101.2°
C12	N	C7	H8	107.0°	139.3°
N	C12	C11	H15	104.6°	102.6°
N	C12	C11	H14	136.9°	137.7°
O1	C12	C11	H15	76.0°	77.4°
O1	C12	C11	H14	42.5°	42.3°
H6	C4	C5	H7	0.7°	0.0°
H6	C4	C3	H5	0.9°	0.3°
H9	C7	C8	H	51.1°	170.7°
H8	C7	C8	H	170.0°	51.1°
H	C8	C10	H13	68.8°	67.5°
H	C8	C10	H12	171.1°	172.0°
H13	C10	C11	H15	49.2°	48.4°
H13	C10	C11	H14	69.4°	71.3°
H12	C10	C11	H15	169.2°	169.0°
H12	C10	C11	H14	50.7°	49.3°
H2	C	H1	H3	120.0°	120.0°
H5	C3	C2	H4	0.5°	0.3°

Release date:	2025-04-02
Definition date:	2025-03-24
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I66