A1B35

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	S	sing	1.81Å	1.80Å
S	C1	sing	1.76Å	1.77Å
C1	C2	doub	1.39Å	1.40Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.38Å	Aromatic
C4	C5	sing	1.38Å	1.39Å	Aromatic
C5	C6	doub	1.39Å	1.40Å	Aromatic
C1	C6	sing	1.40Å	1.40Å	Aromatic
C6	N	sing	1.40Å	1.43Å
N	C7	sing	1.35Å	1.36Å
O	C7	doub	1.22Å	1.23Å
C7	N1	sing	1.35Å	1.36Å
N1	C8	sing	1.47Å	1.47Å
C8	C9	sing	1.55Å	1.53Å
C9	C10	sing	1.55Å	1.54Å
C10	C11	sing	1.51Å	1.52Å
N2	C11	sing	1.35Å	1.33Å
C11	O1	doub	1.21Å	1.23Å
C12	C10	sing	1.54Å	1.53Å
N1	C12	sing	1.47Å	1.47Å
C4	H6	sing	1.08Å	1.08Å
C5	H7	sing	1.08Å	1.08Å
C8	H9	sing	1.09Å	1.10Å
C8	H10	sing	1.09Å	1.10Å
C10	H	sing	1.09Å	1.10Å
N2	H14	sing	0.97Å	1.00Å
N2	H13	sing	0.97Å	1.00Å
C9	H11	sing	1.09Å	1.10Å
C9	H12	sing	1.09Å	1.10Å
C12	H15	sing	1.09Å	1.10Å
C12	H16	sing	1.09Å	1.10Å
N	H8	sing	0.97Å	1.00Å
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	104.4°	103.0°
S	C	H2	109.5°	109.5°
S	C	H1	109.5°	109.5°
S	C	H3	109.4°	109.4°
S	C1	C2	123.7°	120.1°
S	C1	C6	116.6°	120.1°
C1	C2	C3	120.1°	120.0°
C2	C1	C6	119.7°	119.8°
C1	C2	H4	120.0°	120.1°
C2	C3	C4	120.3°	120.2°
C2	C3	H5	119.8°	119.9°
C3	C2	H4	119.9°	120.0°
C3	C4	C5	120.3°	120.2°
C3	C4	H6	119.8°	119.9°
C4	C3	H5	119.8°	119.9°
C4	C5	C6	120.1°	120.0°
C5	C4	H6	119.9°	119.8°
C4	C5	H7	119.9°	120.0°
C5	C6	C1	119.5°	119.7°
C5	C6	N	124.0°	120.1°
C6	C5	H7	120.0°	120.0°
C1	C6	N	116.5°	120.1°
C6	N	C7	122.9°	120.0°
C6	N	H8	118.5°	120.0°
N	C7	O	122.4°	120.1°
N	C7	N1	116.3°	120.0°
C7	N	H8	118.5°	120.0°
O	C7	N1	121.2°	120.0°
C7	N1	C8	122.9°	125.7°
C7	N1	C12	124.9°	125.7°
N1	C8	C9	103.0°	104.8°
C8	N1	C12	111.9°	108.7°
N1	C8	H9	111.1°	110.4°
N1	C8	H10	111.0°	110.4°
C8	C9	C10	102.7°	101.6°
C9	C8	H9	111.1°	110.4°
C9	C8	H10	111.1°	110.4°
C8	C9	H11	111.2°	111.0°
C8	C9	H12	111.2°	111.0°
C9	C10	C11	114.8°	110.7°
C9	C10	C12	100.8°	102.9°
C9	C10	H	109.4°	110.7°
C10	C9	H11	111.1°	111.0°
C10	C9	H12	111.1°	111.0°
C10	C11	N2	116.0°	120.0°
C10	C11	O1	120.9°	120.0°
C11	C10	C12	112.0°	110.7°
C11	C10	H	109.8°	110.6°
N2	C11	O1	123.0°	120.0°
C11	N2	H14	120.0°	120.0°
C11	N2	H13	120.0°	120.0°
C10	C12	N1	102.3°	107.3°
C12	C10	H	109.6°	110.9°
C10	C12	H15	111.2°	109.8°
C10	C12	H16	111.2°	109.9°
N1	C12	H15	111.2°	109.9°
N1	C12	H16	111.2°	109.9°
H9	C8	H10	109.5°	110.3°
H14	N2	H13	120.0°	120.0°
H11	C9	H12	109.4°	110.9°
H15	C12	H16	109.5°	110.0°
H2	C	H1	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H1	C	H3	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	S	C1	C2	5.1°	0.0°
C	S	C1	C6	173.9°	179.7°
S	C	H2	H1	120.0°	120.0°
S	C	H2	H3	120.0°	120.0°
S	C	H1	H3	120.0°	119.9°
S	C1	C2	C6	179.0°	179.7°
S	C1	C2	C3	179.7°	180.0°
S	C1	C6	C5	179.1°	179.7°
S	C1	C6	N	2.4°	0.3°
C1	S	C	H2	180.0°	180.0°
C1	S	C	H1	60.0°	59.9°
C1	S	C	H3	60.0°	60.0°
S	C1	C2	H4	0.2°	0.3°
C1	C2	C3	H4	180.0°	179.8°
C1	C2	C3	C4	0.6°	0.5°
C2	C1	C6	C5	1.8°	0.1°
C2	C1	C6	N	176.8°	180.0°
C1	C2	C3	H5	179.4°	179.9°
C2	C3	C4	H5	180.0°	179.6°
C2	C3	C4	C5	0.7°	0.5°
C3	C2	C1	C6	0.7°	0.3°
C2	C3	C4	H6	179.3°	179.8°
C3	C4	C5	H6	180.0°	179.7°
C3	C4	C5	C6	0.4°	0.2°
C3	C4	C5	H7	179.6°	179.7°
C4	C3	C2	H4	179.5°	179.8°
C4	C5	C6	H7	180.0°	179.9°
C4	C5	C6	C1	1.7°	0.0°
C4	C5	C6	N	176.8°	179.9°
C5	C4	C3	H5	179.3°	179.9°
C5	C6	C1	N	178.6°	179.9°
C5	C6	N	C7	97.0°	24.8°
C6	C5	C4	H6	179.6°	180.0°
C5	C6	N	H8	83.1°	155.2°
C1	C6	N	C7	84.6°	155.2°
C1	C6	C5	H7	178.3°	179.9°
C1	C6	N	H8	95.4°	24.9°
C6	C1	C2	H4	179.3°	180.0°
C6	N	C7	H8	180.0°	179.9°
C6	N	C7	O	16.6°	5.7°
C6	N	C7	N1	168.0°	174.4°
N	C6	C5	H7	3.2°	0.0°
N	C7	O	N1	175.2°	180.0°
N	C7	N1	C8	179.2°	0.0°
N	C7	N1	C12	7.9°	179.8°
O	C7	N1	C8	3.7°	180.0°
O	C7	N1	C12	176.6°	0.3°
O	C7	N	H8	163.4°	174.4°
C7	N1	C8	C12	173.7°	179.8°
C7	N1	C8	C9	179.6°	156.2°
C7	N1	C12	C10	153.0°	179.2°
C7	N1	C8	H9	60.6°	37.3°
C7	N1	C8	H10	61.4°	85.0°
C7	N1	C12	H15	88.2°	61.4°
C7	N1	C12	H16	34.2°	59.7°
N1	C7	N	H8	12.0°	5.6°
N1	C8	C9	H9	119.0°	118.9°
N1	C8	C9	H10	119.0°	118.9°
N1	C8	C9	C10	31.0°	37.0°
C8	N1	C12	C10	20.6°	1.0°
N1	C8	H9	H10	123.0°	122.3°
N1	C8	C9	H11	87.9°	81.1°
N1	C8	C9	H12	149.9°	155.1°
C8	N1	C12	H15	98.2°	118.4°
C8	N1	C12	H16	139.4°	120.5°
C8	C9	C10	H11	118.9°	118.0°
C8	C9	C10	H12	118.9°	118.1°
C8	C9	C10	C11	163.9°	153.8°
C8	C9	C10	C12	43.4°	35.5°
C9	C8	N1	C12	6.7°	24.1°
C9	C8	H9	H10	123.0°	122.3°
C8	C9	C10	H	72.1°	83.1°
C8	C9	H11	H12	123.2°	123.8°
C9	C10	C11	C12	114.1°	113.5°
C9	C10	C11	H	123.8°	123.2°
C9	C10	C11	N2	129.1°	177.5°
C9	C10	C11	O1	54.0°	2.4°
C9	C10	C12	H	115.3°	118.5°
C9	C10	C12	N1	38.6°	22.2°
C10	C9	C8	H9	150.0°	155.9°
C10	C9	C8	H10	87.9°	81.9°
C10	C9	H11	H12	123.1°	124.0°
C9	C10	C12	H15	80.2°	141.6°
C9	C10	C12	H16	157.5°	97.3°
C10	C11	N2	O1	176.8°	179.9°
C11	C10	C12	H	122.2°	123.2°
C11	C10	C12	N1	161.2°	140.6°
C10	C11	N2	H14	176.9°	0.1°
C10	C11	N2	H13	3.1°	179.9°
C11	C10	C9	H11	45.0°	35.8°
C11	C10	C9	H12	77.1°	88.1°
C11	C10	C12	H15	42.3°	100.0°
C11	C10	C12	H16	80.0°	21.1°
N2	C11	C10	C12	116.7°	64.0°
N2	C11	C10	H	5.3°	59.3°
C11	N2	H14	H13	180.0°	179.9°
O1	C11	C10	C12	60.2°	115.9°
O1	C11	C10	H	177.8°	120.8°
O1	C11	N2	H14	0.0°	180.0°
O1	C11	N2	H13	180.0°	0.2°
C10	C12	N1	H15	118.8°	119.3°
C10	C12	N1	H16	118.8°	119.5°
C12	C10	C9	H11	75.5°	82.5°
C12	C10	C9	H12	162.3°	153.6°
C10	C12	H15	H16	123.3°	121.1°
C12	N1	C8	H9	125.6°	143.0°
C12	N1	C8	H10	112.3°	94.8°
N1	C12	C10	H	76.7°	96.2°
N1	C12	H15	H16	123.3°	121.1°
H6	C4	C5	H7	0.4°	0.0°
H6	C4	C3	H5	0.7°	0.2°
H9	C8	C9	H11	31.1°	37.8°
H9	C8	C9	H12	91.1°	86.0°
H10	C8	C9	H11	153.2°	160.1°
H10	C8	C9	H12	31.0°	36.3°
H	C10	C9	H11	169.0°	158.9°
H	C10	C9	H12	46.9°	35.0°
H	C10	C12	H15	164.5°	23.1°
H	C10	C12	H16	42.2°	144.3°
H2	C	H1	H3	120.0°	120.0°
H5	C3	C2	H4	0.5°	0.2°

Release date:	2025-04-02
Definition date:	2025-03-21
Last modified:	2025-03-28
Release status:	REL
Processing site:	RCSB
Derived from:	7I5O