CGI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL1	C1	sing	1.74Å	1.74Å
C18	C17	doub	1.38Å	1.39Å	Aromatic
C18	C1	sing	1.38Å	1.38Å	Aromatic
C17	C4	sing	1.39Å	1.38Å	Aromatic
C1	C2	doub	1.38Å	1.38Å	Aromatic
C4	O1	sing	1.36Å	1.39Å
C4	C3	doub	1.39Å	1.38Å	Aromatic
C2	C3	sing	1.38Å	1.39Å	Aromatic
C10	N2	doub	1.32Å	1.34Å	Aromatic
C10	N3	sing	1.32Å	1.33Å	Aromatic
O1	C5	sing	1.36Å	1.39Å
C6	C5	doub	1.39Å	1.38Å	Aromatic
C6	C7	sing	1.38Å	1.39Å	Aromatic
N2	C9	sing	1.33Å	1.35Å	Aromatic
C5	C16	sing	1.39Å	1.38Å	Aromatic
N3	C11	doub	1.33Å	1.35Å	Aromatic
C7	C8	doub	1.39Å	1.39Å	Aromatic
C16	C15	doub	1.38Å	1.38Å	Aromatic
C8	C15	sing	1.39Å	1.39Å	Aromatic
C8	N1	sing	1.40Å	1.42Å
C9	N1	sing	1.38Å	1.36Å
C9	C14	doub	1.40Å	1.42Å	Aromatic
C11	C14	sing	1.41Å	1.42Å	Aromatic
C11	N4	sing	1.37Å	1.36Å	Aromatic
C14	C13	sing	1.46Å	1.43Å	Aromatic
N4	C12	sing	1.37Å	1.38Å	Aromatic
C13	C12	doub	1.34Å	1.36Å	Aromatic
C6	H1	sing	1.08Å	1.08Å
C7	H2	sing	1.08Å	1.08Å
C10	H3	sing	1.08Å	1.08Å
C12	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
N1	H6	sing	0.97Å	1.00Å
C3	H7	sing	1.08Å	1.08Å
C2	H8	sing	1.08Å	1.08Å
N4	H9	sing	0.97Å	1.00Å
C15	H10	sing	1.08Å	1.08Å
C16	H11	sing	1.08Å	1.08Å
C17	H12	sing	1.08Å	1.08Å
C18	H13	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL1	C1	C18	119.3°	119.9°
CL1	C1	C2	119.4°	119.9°
C17	C18	C1	119.4°	120.0°
C18	C17	C4	119.3°	120.0°
C18	C17	H12	120.3°	120.0°
C17	C18	H13	120.3°	120.0°
C18	C1	C2	121.3°	120.2°
C1	C18	H13	120.3°	120.0°
C17	C4	O1	118.9°	120.1°
C17	C4	C3	121.4°	119.9°
C4	C17	H12	120.4°	120.0°
C1	C2	C3	119.5°	120.0°
C1	C2	H8	120.2°	120.0°
O1	C4	C3	119.7°	120.0°
C4	O1	C5	122.6°	118.0°
C4	C3	C2	119.2°	119.9°
C4	C3	H7	120.4°	120.0°
C2	C3	H7	120.4°	120.0°
C3	C2	H8	120.3°	120.0°
N2	C10	N3	128.6°	122.7°
C10	N2	C9	118.4°	121.1°
N2	C10	H3	115.7°	118.7°
C10	N3	C11	113.1°	120.7°
N3	C10	H3	115.7°	118.6°
O1	C5	C6	123.9°	120.0°
O1	C5	C16	115.6°	120.0°
C5	C6	C7	119.5°	120.0°
C6	C5	C16	120.5°	120.0°
C5	C6	H1	120.3°	120.0°
C6	C7	C8	120.9°	120.0°
C7	C6	H1	120.3°	120.0°
C6	C7	H2	119.6°	120.0°
N2	C9	N1	119.6°	120.8°
N2	C9	C14	118.9°	118.3°
C5	C16	C15	119.9°	120.0°
C5	C16	H11	120.1°	120.0°
N3	C11	C14	124.6°	118.6°
N3	C11	N4	127.2°	134.3°
C7	C8	C15	118.5°	120.0°
C7	C8	N1	122.5°	120.0°
C8	C7	H2	119.5°	120.1°
C16	C15	C8	120.8°	120.0°
C16	C15	H10	119.6°	120.0°
C15	C16	H11	120.0°	120.0°
C15	C8	N1	119.0°	120.0°
C8	C15	H10	119.6°	120.0°
C8	N1	C9	129.8°	120.0°
C8	N1	H6	115.1°	120.0°
N1	C9	C14	121.5°	120.9°
C9	N1	H6	115.1°	120.0°
C9	C14	C11	116.4°	118.6°
C9	C14	C13	137.1°	135.1°
C14	C11	N4	108.2°	107.2°
C11	C14	C13	106.5°	106.3°
C11	N4	C12	108.3°	110.0°
C11	N4	H9	125.9°	125.1°
C14	C13	C12	106.7°	106.8°
C14	C13	H5	126.6°	126.6°
N4	C12	C13	110.3°	109.8°
N4	C12	H4	124.9°	125.1°
C12	N4	H9	125.9°	124.9°
C13	C12	H4	124.8°	125.1°
C12	C13	H5	126.7°	126.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL1	C1	C18	C17	180.0°	180.0°
CL1	C1	C18	C2	179.9°	179.7°
CL1	C1	C2	C3	180.0°	180.0°
CL1	C1	C2	H8	0.0°	0.0°
CL1	C1	C18	H13	0.0°	0.1°
C17	C18	C1	H13	180.0°	180.0°
C18	C17	C4	H12	180.0°	180.0°
C17	C18	C1	C2	0.2°	0.3°
C18	C17	C4	O1	179.8°	180.0°
C18	C17	C4	C3	1.2°	0.2°
C1	C18	C17	C4	0.7°	0.0°
C18	C1	C2	C3	0.1°	0.3°
C18	C1	C2	H8	179.9°	179.7°
C1	C18	C17	H12	179.3°	180.0°
C17	C4	O1	C3	178.5°	179.7°
C17	C4	C3	C2	1.2°	0.2°
C17	C4	O1	C5	98.6°	179.0°
C17	C4	C3	H7	178.8°	179.8°
C4	C17	C18	H13	179.3°	180.0°
C1	C2	C3	C4	0.6°	0.0°
C1	C2	C3	H8	180.0°	180.0°
C1	C2	C3	H7	179.4°	180.0°
C2	C1	C18	H13	179.9°	179.8°
O1	C4	C3	C2	179.7°	180.0°
C4	O1	C5	C6	4.4°	95.3°
C4	O1	C5	C16	175.8°	84.9°
O1	C4	C3	H7	0.3°	0.0°
O1	C4	C17	H12	0.2°	0.0°
C4	C3	C2	H7	180.0°	180.0°
C3	C4	O1	C5	82.8°	1.3°
C4	C3	C2	H8	179.4°	180.0°
C3	C4	C17	H12	178.7°	179.8°
N2	C10	N3	H3	180.0°	179.6°
N2	C10	N3	C11	0.0°	0.5°
C10	N2	C9	N1	179.8°	180.0°
C10	N2	C9	C14	0.3°	0.0°
N3	C10	N2	C9	0.3°	0.4°
C10	N3	C11	C14	0.2°	0.2°
C10	N3	C11	N4	179.7°	179.8°
O1	C5	C6	C16	179.8°	179.8°
O1	C5	C6	C7	180.0°	179.7°
O1	C5	C16	C15	179.8°	179.7°
O1	C5	C6	H1	0.0°	0.2°
O1	C5	C16	H11	0.2°	0.2°
C5	C6	C7	H1	180.0°	179.9°
C5	C6	C7	C8	0.1°	0.0°
C6	C5	C16	C15	0.4°	0.1°
C5	C6	C7	H2	179.9°	179.9°
C6	C5	C16	H11	179.6°	180.0°
C7	C6	C5	C16	0.3°	0.1°
C6	C7	C8	H2	180.0°	179.9°
C6	C7	C8	C15	0.1°	0.1°
C6	C7	C8	N1	179.9°	179.9°
N2	C9	N1	C8	10.9°	6.1°
N2	C9	N1	C14	179.5°	180.0°
N2	C9	C14	C11	0.1°	0.3°
N2	C9	C14	C13	179.6°	180.0°
C9	N2	C10	H3	179.7°	180.0°
N2	C9	N1	H6	169.2°	174.0°
C5	C16	C15	H11	180.0°	180.0°
C5	C16	C15	C8	0.4°	0.0°
C16	C5	C6	H1	179.7°	180.0°
C5	C16	C15	H10	179.6°	180.0°
N3	C11	C14	C9	0.2°	0.2°
N3	C11	C14	N4	179.9°	180.0°
N3	C11	C14	C13	180.0°	180.0°
N3	C11	N4	C12	180.0°	180.0°
C11	N3	C10	H3	180.0°	179.9°
N3	C11	N4	H9	0.0°	0.1°
C7	C8	C15	C16	0.2°	0.1°
C7	C8	C15	N1	180.0°	179.9°
C7	C8	N1	C9	114.7°	34.0°
C8	C7	C6	H1	179.9°	179.9°
C7	C8	N1	H6	65.3°	145.9°
C7	C8	C15	H10	179.8°	180.0°
C16	C15	C8	H10	180.0°	179.9°
C16	C15	C8	N1	179.8°	180.0°
C15	C8	N1	C9	65.3°	145.9°
C15	C8	C7	H2	179.9°	180.0°
C15	C8	N1	H6	114.7°	34.2°
C8	C15	C16	H11	179.6°	179.9°
C8	N1	C9	H6	180.0°	180.0°
C8	N1	C9	C14	169.7°	173.9°
N1	C8	C7	H2	0.1°	0.2°
N1	C8	C15	H10	0.2°	0.1°
N1	C9	C14	C11	179.6°	179.7°
N1	C9	C14	C13	0.1°	0.0°
C9	C14	C11	C13	179.8°	179.8°
C9	C14	C11	N4	179.7°	179.8°
C9	C14	C13	C12	179.8°	179.7°
C9	C14	C13	H5	0.2°	0.3°
C14	C9	N1	H6	10.3°	6.0°
C14	C11	N4	C12	0.1°	0.0°
C11	C14	C13	C12	0.1°	0.0°
C11	C14	C13	H5	179.9°	180.0°
C14	C11	N4	H9	180.0°	179.9°
N4	C11	C14	C13	0.0°	0.0°
C11	N4	C12	H9	180.0°	179.9°
C11	N4	C12	C13	0.2°	0.1°
C11	N4	C12	H4	179.8°	180.0°
C14	C13	C12	N4	0.1°	0.0°
C14	C13	C12	H5	180.0°	180.0°
C14	C13	C12	H4	179.8°	180.0°
N4	C12	C13	H4	180.0°	179.9°
N4	C12	C13	H5	179.9°	180.0°
C13	C12	N4	H9	179.9°	180.0°
H1	C6	C7	H2	0.1°	0.0°
H4	C12	C13	H5	0.2°	0.0°
H4	C12	N4	H9	0.1°	0.1°
H7	C3	C2	H8	0.6°	0.0°
H10	C15	C16	H11	0.4°	0.0°
H12	C17	C18	H13	0.7°	0.0°

Release date:	2022-10-26
Definition date:	2021-12-14
Last modified:	2022-10-21
Release status:	REL
Processing site:	PDBE
Derived from:	7QHW