A1I45

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C7	C8	sing	1.51Å	1.51Å
C7	C6	sing	1.51Å	1.49Å
O1	C14	doub	1.22Å	1.23Å
N2	C14	sing	1.35Å	1.38Å
N2	C6	doub	1.30Å	1.38Å
C13	C8	doub	1.38Å	1.39Å	Aromatic
C13	C12	sing	1.38Å	1.39Å	Aromatic
C8	C9	sing	1.38Å	1.39Å	Aromatic
C14	C15	sing	1.42Å	1.42Å
C6	N1	sing	1.35Å	1.39Å
C12	C11	doub	1.38Å	1.38Å	Aromatic
C9	C10	doub	1.38Å	1.39Å	Aromatic
C11	C10	sing	1.38Å	1.38Å	Aromatic
O	C	sing	1.36Å	1.36Å
C15	C5	doub	1.39Å	1.41Å	Aromatic
C15	C16	sing	1.47Å	1.44Å	Aromatic
N1	C5	sing	1.37Å	1.36Å
C5	N	sing	1.36Å	1.37Å	Aromatic
C16	C	doub	1.40Å	1.42Å	Aromatic
C16	C4	sing	1.40Å	1.41Å	Aromatic
C	C1	sing	1.38Å	1.40Å	Aromatic
N	C4	sing	1.38Å	1.40Å	Aromatic
C4	C3	doub	1.39Å	1.40Å	Aromatic
C1	C2	doub	1.39Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.39Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C7	H4	sing	1.09Å	1.10Å
C7	H5	sing	1.09Å	1.10Å
C9	H6	sing	1.08Å	1.08Å
C10	H7	sing	1.08Å	1.08Å
C11	H8	sing	1.08Å	1.08Å
C12	H9	sing	1.08Å	1.08Å
C13	H10	sing	1.08Å	1.08Å
N	H11	sing	0.97Å	1.00Å
O	H12	sing	0.97Å	0.95Å
N1	H13	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	C7	C6	114.3°	109.5°
C7	C8	C13	120.8°	120.0°
C7	C8	C9	120.7°	120.0°
C8	C7	H4	108.2°	109.5°
C8	C7	H5	108.3°	109.5°
C7	C6	N2	115.9°	118.8°
C7	C6	N1	120.6°	118.8°
C6	C7	H4	108.2°	109.5°
C6	C7	H5	108.2°	109.5°
O1	C14	N2	119.8°	120.5°
O1	C14	C15	124.8°	120.6°
C14	N2	C6	123.1°	121.2°
N2	C14	C15	115.4°	118.9°
N2	C6	N1	123.5°	122.4°
C8	C13	C12	120.7°	120.0°
C13	C8	C9	118.6°	120.0°
C8	C13	H10	119.6°	120.0°
C13	C12	C11	120.1°	120.0°
C13	C12	H9	119.9°	120.0°
C12	C13	H10	119.6°	120.0°
C8	C9	C10	120.8°	120.0°
C8	C9	H6	119.6°	120.0°
C14	C15	C5	118.8°	118.9°
C14	C15	C16	132.3°	134.4°
C6	N1	C5	113.3°	120.4°
C6	N1	H13	123.3°	119.8°
C12	C11	C10	119.7°	120.0°
C12	C11	H8	120.2°	120.0°
C11	C12	H9	120.0°	120.0°
C9	C10	C11	120.1°	120.0°
C10	C9	H6	119.6°	120.0°
C9	C10	H7	119.9°	120.0°
C11	C10	H7	119.9°	120.0°
C10	C11	H8	120.1°	120.0°
O	C	C16	121.3°	120.2°
O	C	C1	118.4°	120.2°
C	O	H12	109.5°	114.0°
C5	C15	C16	108.9°	106.7°
C15	C5	N1	126.1°	118.2°
C15	C5	N	108.1°	108.8°
C15	C16	C	137.5°	134.0°
C15	C16	C4	104.3°	106.0°
N1	C5	N	125.8°	133.0°
C5	N1	H13	123.4°	119.8°
C5	N	C4	108.8°	110.5°
C5	N	H11	125.6°	124.7°
C	C16	C4	118.1°	120.0°
C16	C	C1	120.3°	119.7°
C16	C4	N	109.9°	108.0°
C16	C4	C3	120.9°	119.3°
C	C1	C2	120.2°	120.2°
C	C1	H1	119.9°	119.9°
N	C4	C3	129.2°	132.7°
C4	N	H11	125.7°	124.7°
C4	C3	C2	119.7°	120.1°
C4	C3	H3	120.2°	119.9°
C1	C2	C3	120.8°	120.6°
C2	C1	H1	119.9°	119.9°
C1	C2	H2	119.6°	119.7°
C3	C2	H2	119.6°	119.7°
C2	C3	H3	120.2°	119.9°
H4	C7	H5	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C8	C7	C6	H4	120.7°	120.0°
C8	C7	C6	H5	120.7°	120.0°
C8	C7	C6	N2	170.9°	0.1°
C7	C8	C13	C9	180.0°	179.8°
C7	C8	C13	C12	179.9°	179.7°
C8	C7	C6	N1	9.1°	179.9°
C7	C8	C9	C10	180.0°	180.0°
C8	C7	H4	H5	117.8°	120.0°
C7	C8	C9	H6	0.1°	0.0°
C7	C8	C13	H10	0.1°	0.0°
C7	C6	N2	C14	179.9°	180.0°
C7	C6	N2	N1	180.0°	179.9°
C6	C7	C8	C13	83.4°	90.3°
C6	C7	C8	C9	96.6°	90.0°
C7	C6	N1	C5	180.0°	179.9°
C6	C7	H4	H5	117.8°	120.0°
C7	C6	N1	H13	0.0°	0.1°
O1	C14	N2	C15	179.9°	180.0°
O1	C14	N2	C6	179.9°	179.9°
O1	C14	C15	C5	180.0°	180.0°
O1	C14	C15	C16	0.2°	0.9°
C14	N2	C6	N1	0.0°	0.1°
N2	C14	C15	C5	0.0°	0.0°
N2	C14	C15	C16	179.9°	179.1°
C6	N2	C14	C15	0.0°	0.1°
N2	C6	N1	C5	0.0°	0.1°
N2	C6	C7	H4	68.4°	120.0°
N2	C6	C7	H5	50.2°	120.0°
N2	C6	N1	H13	180.0°	180.0°
C8	C13	C12	H10	180.0°	179.7°
C8	C13	C12	C11	0.1°	0.5°
C13	C8	C9	C10	0.1°	0.3°
C13	C8	C7	H4	155.9°	29.8°
C13	C8	C7	H5	37.3°	149.7°
C13	C8	C9	H6	179.9°	179.8°
C8	C13	C12	H9	179.9°	179.7°
C12	C13	C8	C9	0.1°	0.5°
C13	C12	C11	H9	180.0°	179.7°
C13	C12	C11	C10	0.1°	0.3°
C13	C12	C11	H8	180.0°	179.7°
C8	C9	C10	H6	180.0°	179.9°
C8	C9	C10	C11	0.1°	0.0°
C9	C8	C7	H4	24.1°	150.0°
C9	C8	C7	H5	142.7°	30.0°
C8	C9	C10	H7	179.9°	180.0°
C9	C8	C13	H10	179.9°	179.7°
C14	C15	C5	C16	179.9°	179.3°
C14	C15	C5	N1	0.1°	0.0°
C14	C15	C5	N	180.0°	180.0°
C14	C15	C16	C	0.1°	0.7°
C14	C15	C16	C4	180.0°	179.8°
C6	N1	C5	C15	0.1°	0.0°
C6	N1	C5	H13	180.0°	179.9°
C6	N1	C5	N	180.0°	179.9°
N1	C6	C7	H4	111.6°	59.9°
N1	C6	C7	H5	129.8°	60.1°
C12	C11	C10	C9	0.0°	0.0°
C12	C11	C10	H8	180.0°	180.0°
C12	C11	C10	H7	180.0°	180.0°
C11	C12	C13	H10	179.9°	179.7°
C9	C10	C11	H7	180.0°	180.0°
C9	C10	C11	H8	180.0°	180.0°
C11	C10	C9	H6	179.9°	179.9°
C10	C11	C12	H9	180.0°	180.0°
O	C	C16	C15	0.1°	0.5°
O	C	C16	C1	179.9°	179.5°
O	C	C16	C4	180.0°	180.0°
O	C	C1	C2	179.9°	180.0°
O	C	C1	H1	0.1°	0.2°
C15	C5	N1	N	179.9°	179.9°
C5	C15	C16	C	180.0°	179.9°
C5	C15	C16	C4	0.1°	0.6°
C15	C5	N	C4	0.0°	0.4°
C15	C5	N	H11	180.0°	180.0°
C15	C5	N1	H13	179.9°	180.0°
C16	C15	C5	N1	180.0°	179.3°
C16	C15	C5	N	0.1°	0.6°
C15	C16	C	C4	179.9°	179.4°
C15	C16	C	C1	180.0°	180.0°
C15	C16	C4	N	0.1°	0.4°
C15	C16	C4	C3	179.9°	179.9°
N1	C5	N	C4	179.9°	179.5°
N1	C5	N	H11	0.1°	0.0°
C5	N	C4	C16	0.0°	0.0°
C5	N	C4	H11	180.0°	179.6°
C5	N	C4	C3	179.8°	179.7°
N	C5	N1	H13	0.0°	0.0°
C	C16	C4	N	180.0°	180.0°
C	C16	C4	C3	0.2°	0.3°
C16	C	C1	C2	0.1°	0.5°
C16	C	C1	H1	180.0°	179.7°
C16	C	O	H12	0.1°	90.1°
C4	C16	C	C1	0.1°	0.5°
C16	C4	N	C3	179.8°	179.7°
C16	C4	C3	C2	0.2°	0.0°
C16	C4	C3	H3	179.7°	180.0°
C16	C4	N	H11	180.0°	179.6°
C	C1	C2	H1	180.0°	179.8°
C	C1	C2	C3	0.0°	0.3°
C	C1	C2	H2	180.0°	179.7°
C1	C	O	H12	180.0°	90.4°
N	C4	C3	C2	180.0°	179.7°
N	C4	C3	H3	0.0°	0.3°
C4	C3	C2	C1	0.1°	0.0°
C4	C3	C2	H3	180.0°	180.0°
C4	C3	C2	H2	179.9°	180.0°
C3	C4	N	H11	0.2°	0.1°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H3	179.9°	180.0°
C3	C2	C1	H1	180.0°	179.9°
H1	C1	C2	H2	0.0°	0.1°
H2	C2	C3	H3	0.2°	0.0°
H6	C9	C10	H7	0.1°	0.0°
H7	C10	C11	H8	0.0°	0.0°
H8	C11	C12	H9	0.0°	0.0°
H9	C12	C13	H10	0.1°	0.0°

Release date:	2025-05-14
Definition date:	2025-03-03
Last modified:	2025-05-09
Release status:	REL
Processing site:	PDBE
Derived from:	9QAD