4YI

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C15	C14	doub	1.38Å	1.40Å	Aromatic
C15	N3	sing	1.32Å	1.33Å	Aromatic
C14	C13	sing	1.39Å	1.39Å	Aromatic
N3	C11	doub	1.33Å	1.34Å	Aromatic
C13	C12	doub	1.38Å	1.38Å	Aromatic
C11	C12	sing	1.40Å	1.40Å	Aromatic
C11	N2	sing	1.37Å	1.39Å
N2	N1	doub	1.29Å	1.25Å
N1	C10	sing	1.36Å	1.39Å
C18	O1	sing	1.43Å	1.42Å
C10	C16	doub	1.40Å	1.39Å	Aromatic
C10	C9	sing	1.40Å	1.38Å	Aromatic
C16	C17	sing	1.38Å	1.38Å	Aromatic
C9	C8	doub	1.38Å	1.38Å	Aromatic
C17	O1	sing	1.36Å	1.37Å
C17	C7	doub	1.40Å	1.39Å	Aromatic
CL	C	sing	1.74Å	1.79Å
C8	C7	sing	1.39Å	1.40Å	Aromatic
C7	N	sing	1.40Å	1.36Å
N	C6	sing	1.35Å	1.34Å
C6	O	doub	1.21Å	1.22Å
C6	C5	sing	1.48Å	1.49Å
C	C5	doub	1.40Å	1.40Å	Aromatic
C	C1	sing	1.38Å	1.39Å	Aromatic
C5	C4	sing	1.40Å	1.39Å	Aromatic
C1	C2	doub	1.38Å	1.39Å	Aromatic
C4	C3	doub	1.38Å	1.39Å	Aromatic
C2	C3	sing	1.38Å	1.40Å	Aromatic
C1	H1	sing	1.08Å	1.08Å
C2	H2	sing	1.08Å	1.08Å
C3	H3	sing	1.08Å	1.08Å
C4	H4	sing	1.08Å	1.08Å
N	H5	sing	0.97Å	1.00Å
C18	H6	sing	1.09Å	1.10Å
C18	H7	sing	1.09Å	1.10Å
C18	H8	sing	1.09Å	1.10Å
C16	H9	sing	1.08Å	1.08Å
C9	H10	sing	1.08Å	1.08Å
C8	H11	sing	1.08Å	1.08Å
C15	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C13	H14	sing	1.08Å	1.08Å
C12	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C14	C15	N3	120.4°	120.9°
C15	C14	C13	120.6°	119.4°
C14	C15	H12	119.8°	119.6°
C15	C14	H13	119.7°	120.3°
C15	N3	C11	119.9°	121.6°
N3	C15	H12	119.8°	119.5°
C14	C13	C12	117.5°	118.5°
C13	C14	H13	119.7°	120.3°
C14	C13	H14	121.3°	120.8°
N3	C11	C12	121.8°	120.5°
N3	C11	N2	117.4°	119.7°
C13	C12	C11	119.8°	119.1°
C12	C13	H14	121.3°	120.7°
C13	C12	H15	120.1°	120.5°
C12	C11	N2	120.6°	119.8°
C11	C12	H15	120.1°	120.4°
C11	N2	N1	119.2°	120.0°
N2	N1	C10	119.4°	120.0°
N1	C10	C16	121.1°	120.1°
N1	C10	C9	118.3°	120.1°
C18	O1	C17	122.7°	117.0°
O1	C18	H6	109.5°	109.5°
O1	C18	H7	109.5°	109.5°
O1	C18	H8	109.5°	109.5°
C16	C10	C9	120.4°	119.8°
C10	C16	C17	119.1°	119.9°
C10	C16	H9	120.5°	120.0°
C10	C9	C8	120.6°	120.0°
C10	C9	H10	119.7°	120.0°
C16	C17	O1	118.4°	120.1°
C16	C17	C7	121.2°	120.0°
C17	C16	H9	120.5°	120.1°
C9	C8	C7	119.6°	120.1°
C8	C9	H10	119.7°	120.0°
C9	C8	H11	120.2°	120.0°
O1	C17	C7	120.3°	120.0°
C17	C7	C8	119.1°	120.1°
C17	C7	N	117.2°	119.9°
CL	C	C5	122.2°	120.1°
CL	C	C1	117.6°	120.1°
C8	C7	N	123.6°	120.0°
C7	C8	H11	120.2°	119.9°
C7	N	C6	125.0°	120.0°
C7	N	H5	117.5°	120.0°
N	C6	O	125.0°	120.0°
N	C6	C5	117.5°	120.0°
C6	N	H5	117.5°	120.0°
O	C6	C5	117.5°	120.0°
C6	C5	C	121.9°	120.2°
C6	C5	C4	117.8°	120.1°
C5	C	C1	120.1°	119.8°
C	C5	C4	120.3°	119.7°
C	C1	C2	119.7°	120.1°
C	C1	H1	120.1°	119.9°
C5	C4	C3	119.2°	119.9°
C5	C4	H4	120.4°	120.1°
C1	C2	C3	119.9°	120.3°
C2	C1	H1	120.2°	119.9°
C1	C2	H2	120.0°	119.9°
C4	C3	C2	120.7°	120.2°
C4	C3	H3	119.7°	119.9°
C3	C4	H4	120.4°	120.1°
C3	C2	H2	120.1°	119.8°
C2	C3	H3	119.7°	120.0°
H6	C18	H7	109.4°	109.5°
H6	C18	H8	109.5°	109.5°
H7	C18	H8	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C14	C15	N3	H12	180.0°	180.0°
C15	C14	C13	H13	180.0°	180.0°
C14	C15	N3	C11	0.5°	0.0°
C15	C14	C13	C12	0.1°	0.1°
C15	C14	C13	H14	179.9°	180.0°
N3	C15	C14	C13	0.6°	0.0°
C15	N3	C11	C12	2.0°	0.0°
C15	N3	C11	N2	176.5°	180.0°
N3	C15	C14	H13	179.5°	180.0°
C14	C13	C12	H14	180.0°	179.9°
C14	C13	C12	C11	1.3°	0.1°
C13	C14	C15	H12	179.5°	180.0°
C14	C13	C12	H15	178.7°	180.0°
N3	C11	C12	C13	2.5°	0.0°
N3	C11	C12	N2	174.3°	180.0°
N3	C11	N2	N1	154.7°	0.0°
C11	N3	C15	H12	179.5°	180.0°
N3	C11	C12	H15	177.5°	180.0°
C13	C12	C11	H15	180.0°	180.0°
C13	C12	C11	N2	176.8°	179.9°
C12	C13	C14	H13	179.9°	180.0°
C12	C11	N2	N1	19.8°	180.0°
C11	C12	C13	H14	178.7°	180.0°
C11	N2	N1	C10	175.0°	180.0°
N2	C11	C12	H15	3.2°	0.0°
N2	N1	C10	C16	12.8°	180.0°
N2	N1	C10	C9	162.3°	0.0°
N1	C10	C16	C9	175.0°	180.0°
N1	C10	C16	C17	176.8°	180.0°
N1	C10	C9	C8	177.4°	179.7°
N1	C10	C16	H9	3.2°	0.1°
N1	C10	C9	H10	2.6°	0.0°
C18	O1	C17	C16	61.2°	0.0°
C18	O1	C17	C7	120.5°	180.0°
O1	C18	H6	H7	120.0°	120.0°
O1	C18	H6	H8	120.0°	120.0°
O1	C18	H7	H8	120.0°	120.0°
C10	C16	C17	H9	180.0°	180.0°
C16	C10	C9	C8	2.2°	0.3°
C10	C16	C17	O1	178.2°	180.0°
C10	C16	C17	C7	0.1°	0.0°
C16	C10	C9	H10	177.8°	179.9°
C9	C10	C16	C17	1.7°	0.0°
C10	C9	C8	H10	180.0°	179.7°
C10	C9	C8	C7	1.0°	0.5°
C9	C10	C16	H9	178.3°	180.0°
C10	C9	C8	H11	179.1°	180.0°
C16	C17	O1	C7	178.3°	180.0°
C16	C17	C7	C8	1.1°	0.3°
C16	C17	C7	N	178.3°	180.0°
C9	C8	C7	C17	0.7°	0.5°
C9	C8	C7	H11	180.0°	179.5°
C9	C8	C7	N	177.6°	179.7°
O1	C17	C7	C8	179.4°	179.7°
O1	C17	C7	N	3.5°	0.0°
C17	O1	C18	H6	180.0°	180.0°
C17	O1	C18	H7	60.0°	60.0°
C17	O1	C18	H8	60.0°	60.0°
O1	C17	C16	H9	1.7°	0.1°
C17	C7	C8	N	176.9°	179.8°
C17	C7	N	C6	163.2°	155.4°
C17	C7	N	H5	16.7°	24.6°
C7	C17	C16	H9	179.9°	180.0°
C17	C7	C8	H11	179.3°	180.0°
CL	C	C5	C6	0.5°	0.2°
CL	C	C5	C1	179.6°	179.5°
CL	C	C5	C4	179.5°	180.0°
CL	C	C1	C2	179.6°	180.0°
CL	C	C1	H1	0.4°	0.3°
C8	C7	N	C6	13.7°	24.9°
C8	C7	N	H5	166.3°	155.1°
C7	C8	C9	H10	179.1°	179.8°
C7	N	C6	H5	180.0°	180.0°
C7	N	C6	O	9.9°	5.6°
C7	N	C6	C5	169.7°	174.4°
N	C7	C8	H11	2.4°	0.3°
N	C6	O	C5	179.7°	180.0°
N	C6	C5	C	45.7°	179.8°
N	C6	C5	C4	134.4°	0.0°
O	C6	C5	C	134.0°	0.2°
O	C6	C5	C4	45.9°	180.0°
O	C6	N	H5	170.1°	174.4°
C6	C5	C	C4	179.9°	179.8°
C6	C5	C	C1	179.2°	179.7°
C6	C5	C4	C3	179.5°	180.0°
C6	C5	C4	H4	0.5°	0.2°
C5	C6	N	H5	10.2°	5.6°
C5	C	C1	C2	0.7°	0.5°
C	C5	C4	C3	0.6°	0.2°
C5	C	C1	H1	179.2°	179.8°
C	C5	C4	H4	179.5°	180.0°
C1	C	C5	C4	0.9°	0.5°
C	C1	C2	H1	180.0°	179.7°
C	C1	C2	C3	0.2°	0.2°
C	C1	C2	H2	179.8°	179.8°
C5	C4	C3	H4	180.0°	179.9°
C5	C4	C3	C2	0.0°	0.1°
C5	C4	C3	H3	180.0°	180.0°
C1	C2	C3	C4	0.2°	0.1°
C1	C2	C3	H2	180.0°	180.0°
C1	C2	C3	H3	179.8°	180.0°
C4	C3	C2	H3	180.0°	179.9°
C4	C3	C2	H2	179.8°	179.9°
C3	C2	C1	H1	179.8°	180.0°
C2	C3	C4	H4	180.0°	179.7°
H1	C1	C2	H2	0.2°	0.0°
H2	C2	C3	H3	0.1°	0.0°
H3	C3	C4	H4	0.0°	0.2°
H6	C18	H7	H8	120.0°	120.0°
H10	C9	C8	H11	0.9°	0.3°
H12	C15	C14	H13	0.5°	0.0°
H13	C14	C13	H14	0.1°	0.0°
H14	C13	C12	H15	1.3°	0.1°

Release date:	2021-09-08
Definition date:	2021-07-07
Last modified:	2021-09-03
Release status:	REL
Processing site:	PDBE
Derived from:	7P2L