A1BCH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C	C1	sing	1.53Å	1.52Å
C2	C1	sing	1.51Å	1.49Å
C2	N	doub	1.31Å	1.29Å	Aromatic
N	C3	sing	1.35Å	1.37Å	Aromatic
C4	C3	sing	1.51Å	1.49Å
N1	C4	sing	1.46Å	1.46Å
N1	C5	sing	1.36Å	1.37Å
C5	C6	doub	1.35Å	1.35Å
C6	C7	sing	1.40Å	1.40Å
C7	C8	doub	1.36Å	1.36Å
C8	C9	sing	1.41Å	1.43Å
C9	N1	sing	1.35Å	1.39Å
O	C9	doub	1.22Å	1.23Å
C3	N2	doub	1.30Å	1.30Å	Aromatic
N2	O1	sing	1.21Å	1.41Å	Aromatic
O1	C2	sing	1.34Å	1.34Å	Aromatic
C1	C10	sing	1.51Å	1.52Å
C10	C11	sing	1.38Å	1.39Å	Aromatic
C11	C12	doub	1.38Å	1.38Å	Aromatic
C12	C13	sing	1.38Å	1.38Å	Aromatic
BR	C13	sing	1.89Å	1.90Å
C13	C14	doub	1.39Å	1.38Å	Aromatic
C14	F	sing	1.35Å	1.35Å
C15	C14	sing	1.38Å	1.37Å	Aromatic
C10	C15	doub	1.38Å	1.39Å	Aromatic
C4	H5	sing	1.09Å	1.10Å
C4	H4	sing	1.09Å	1.10Å
C5	H6	sing	1.08Å	1.08Å
C6	H7	sing	1.08Å	1.08Å
C7	H8	sing	1.08Å	1.08Å
C8	H9	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C12	H11	sing	1.08Å	1.08Å
C11	H10	sing	1.08Å	1.08Å
C1	H3	sing	1.09Å	1.10Å
C	H	sing	1.09Å	1.10Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C	C1	C2	109.8°	109.5°
C	C1	C10	111.8°	109.5°
C	C1	H3	108.0°	109.4°
C1	C	H	109.5°	109.5°
C1	C	H1	109.5°	109.5°
C1	C	H2	109.5°	109.4°
C1	C2	N	127.9°	126.6°
C1	C2	O1	119.0°	126.5°
C2	C1	C10	110.8°	109.5°
C2	C1	H3	108.4°	109.4°
C2	N	C3	103.0°	105.7°
N	C2	O1	113.1°	106.9°
N	C3	C4	120.2°	126.3°
N	C3	N2	114.7°	107.4°
C3	C4	N1	112.9°	109.4°
C4	C3	N2	125.1°	126.3°
C3	C4	H5	108.6°	109.5°
C3	C4	H4	108.6°	109.4°
C4	N1	C5	119.6°	119.7°
C4	N1	C9	118.0°	119.6°
N1	C4	H5	108.6°	109.5°
N1	C4	H4	108.6°	109.5°
N1	C5	C6	121.0°	120.8°
C5	N1	C9	122.4°	120.7°
N1	C5	H6	119.5°	119.6°
C5	C6	C7	119.3°	119.9°
C6	C5	H6	119.4°	119.7°
C5	C6	H7	120.4°	120.1°
C6	C7	C8	120.4°	119.3°
C7	C6	H7	120.3°	120.0°
C6	C7	H8	119.8°	120.4°
C7	C8	C9	121.4°	119.3°
C8	C7	H8	119.8°	120.3°
C7	C8	H9	119.3°	120.3°
C8	C9	N1	115.4°	120.1°
C8	C9	O	124.8°	119.9°
C9	C8	H9	119.3°	120.4°
N1	C9	O	119.7°	120.0°
C3	N2	O1	103.1°	110.2°
N2	O1	C2	106.1°	109.8°
C1	C10	C11	121.1°	120.0°
C1	C10	C15	119.9°	120.0°
C10	C1	H3	108.0°	109.5°
C10	C11	C12	121.1°	120.1°
C11	C10	C15	118.9°	120.0°
C10	C11	H10	119.5°	119.9°
C11	C12	C13	119.4°	120.1°
C11	C12	H11	120.3°	120.0°
C12	C11	H10	119.4°	120.0°
C12	C13	BR	119.8°	120.0°
C12	C13	C14	119.5°	119.9°
C13	C12	H11	120.3°	120.0°
BR	C13	C14	120.7°	120.0°
C13	C14	F	119.2°	120.0°
C13	C14	C15	121.4°	119.9°
F	C14	C15	119.4°	120.1°
C14	C15	C10	119.7°	120.0°
C14	C15	H12	120.1°	119.9°
C10	C15	H12	120.1°	120.0°
H5	C4	H4	109.5°	109.5°
H	C	H1	109.5°	109.5°
H	C	H2	109.5°	109.4°
H1	C	H2	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C	C1	C2	C10	124.0°	120.0°
C	C1	C2	H3	117.7°	119.9°
C	C1	C2	N	23.3°	120.0°
C	C1	C2	O1	155.0°	59.7°
C	C1	C10	H3	118.6°	120.0°
C	C1	C10	C11	83.7°	120.0°
C	C1	C10	C15	93.8°	60.3°
C1	C	H	H1	120.0°	120.1°
C1	C	H	H2	120.0°	120.0°
C1	C	H1	H2	120.0°	120.0°
C1	C2	N	O1	178.4°	179.8°
C1	C2	N	C3	178.3°	179.9°
C1	C2	O1	N2	178.4°	180.0°
C2	C1	C10	H3	118.6°	120.0°
C2	C1	C10	C11	39.2°	120.0°
C2	C1	C10	C15	143.3°	59.7°
C2	C1	C	H	180.0°	180.0°
C2	C1	C	H1	60.0°	59.9°
C2	C1	C	H2	60.0°	60.1°
C2	N	C3	C4	179.1°	179.9°
C2	N	C3	N2	0.1°	0.4°
N	C2	O1	N2	0.1°	0.2°
N	C2	C1	C10	100.7°	120.0°
N	C2	C1	H3	141.0°	0.0°
N	C3	C4	N2	179.2°	179.7°
N	C3	C4	N1	157.9°	89.7°
N	C3	N2	O1	0.2°	0.3°
C3	N	C2	O1	0.0°	0.3°
N	C3	C4	H5	81.6°	150.3°
N	C3	C4	H4	37.4°	30.3°
C3	C4	N1	H5	120.5°	120.0°
C3	C4	N1	H4	120.5°	119.9°
C3	C4	N1	C5	98.7°	90.0°
C3	C4	N1	C9	82.3°	90.3°
C4	C3	N2	O1	179.0°	180.0°
C3	C4	H5	H4	118.4°	120.0°
C4	N1	C5	C9	178.9°	179.7°
C4	N1	C5	C6	178.7°	180.0°
C4	N1	C9	C8	178.6°	179.8°
C4	N1	C9	O	1.8°	0.3°
N1	C4	C3	N2	23.0°	90.0°
N1	C4	H5	H4	118.5°	120.1°
C4	N1	C5	H6	1.4°	0.1°
N1	C5	C6	H6	180.0°	180.0°
N1	C5	C6	C7	0.0°	0.0°
C5	N1	C9	C8	0.3°	0.6°
C5	N1	C9	O	179.3°	179.9°
C5	N1	C4	H5	21.8°	150.0°
C5	N1	C4	H4	140.8°	29.9°
N1	C5	C6	H7	180.0°	179.9°
C5	C6	C7	H7	180.0°	180.0°
C5	C6	C7	C8	0.2°	0.0°
C6	C5	N1	C9	0.3°	0.3°
C5	C6	C7	H8	179.8°	180.0°
C6	C7	C8	H8	180.0°	180.0°
C6	C7	C8	C9	0.1°	0.3°
C7	C6	C5	H6	180.0°	180.0°
C6	C7	C8	H9	179.9°	180.0°
C7	C8	C9	H9	180.0°	179.8°
C7	C8	C9	N1	0.2°	0.5°
C7	C8	C9	O	179.5°	179.9°
C8	C7	C6	H7	179.8°	180.0°
C8	C9	N1	O	179.6°	179.5°
C9	C8	C7	H8	179.9°	179.8°
C9	N1	C4	H5	157.2°	29.7°
C9	N1	C4	H4	38.2°	149.7°
C9	N1	C5	H6	179.7°	179.7°
N1	C9	C8	H9	179.8°	179.7°
O	C9	C8	H9	0.6°	0.2°
C3	N2	O1	C2	0.2°	0.1°
N2	C3	C4	H5	97.6°	30.0°
N2	C3	C4	H4	143.5°	150.0°
O1	C2	C1	C10	81.0°	60.3°
O1	C2	C1	H3	37.3°	179.7°
C1	C10	C11	C15	177.6°	179.7°
C1	C10	C11	C12	177.0°	179.7°
C1	C10	C15	C14	176.8°	179.7°
C1	C10	C15	H12	3.2°	0.4°
C1	C10	C11	H10	3.0°	0.3°
C10	C1	C	H	56.6°	60.0°
C10	C1	C	H1	176.6°	180.0°
C10	C1	C	H2	63.4°	60.0°
C10	C11	C12	H10	180.0°	180.0°
C10	C11	C12	C13	0.1°	0.0°
C11	C10	C15	C14	0.8°	0.0°
C11	C10	C15	H12	179.2°	180.0°
C10	C11	C12	H11	179.9°	179.9°
C11	C10	C1	H3	157.7°	0.0°
C11	C12	C13	H11	180.0°	179.9°
C11	C12	C13	BR	180.0°	180.0°
C11	C12	C13	C14	0.1°	0.0°
C12	C11	C10	C15	0.6°	0.0°
C12	C13	BR	C14	179.9°	180.0°
C12	C13	C14	F	179.2°	180.0°
C12	C13	C14	C15	0.1°	0.0°
C13	C12	C11	H10	179.9°	180.0°
BR	C13	C14	F	0.9°	0.0°
BR	C13	C14	C15	179.8°	180.0°
BR	C13	C12	H11	0.0°	0.1°
C13	C14	F	C15	179.4°	180.0°
C13	C14	C15	C10	0.6°	0.0°
C13	C14	C15	H12	179.4°	180.0°
C14	C13	C12	H11	179.9°	179.9°
F	C14	C15	C10	178.8°	180.0°
F	C14	C15	H12	1.2°	0.1°
C14	C15	C10	H12	180.0°	179.9°
C15	C10	C11	H10	179.4°	180.0°
C15	C10	C1	H3	24.7°	179.7°
H6	C5	C6	H7	0.0°	0.0°
H7	C6	C7	H8	0.2°	0.0°
H8	C7	C8	H9	0.1°	0.0°
H11	C12	C11	H10	0.1°	0.1°
H3	C1	C	H	62.0°	60.0°
H3	C1	C	H1	58.0°	60.0°
H3	C1	C	H2	178.0°	180.0°
H	C	H1	H2	120.0°	120.0°

Release date:	2024-10-16
Definition date:	2024-10-04
Last modified:	2024-10-11
Release status:	REL
Processing site:	RCSB
Derived from:	7HIN