LJY

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C1	O1	sing	1.43Å	1.43Å
O1	C2	sing	1.36Å	1.38Å
N3	C18	trip	1.14Å	1.15Å
C18	C3	sing	1.43Å	1.28Å
C2	C3	doub	1.40Å	1.39Å	Aromatic
C2	C17	sing	1.38Å	1.40Å	Aromatic
C3	C4	sing	1.40Å	1.39Å	Aromatic
C17	C6	doub	1.39Å	1.39Å	Aromatic
CL	C15	sing	1.74Å	1.79Å
C4	C5	doub	1.37Å	1.38Å	Aromatic
C6	C5	sing	1.39Å	1.40Å	Aromatic
C6	N1	sing	1.39Å	1.46Å
C16	C15	doub	1.37Å	1.39Å	Aromatic
C16	C10	sing	1.40Å	1.40Å	Aromatic
N1	C7	sing	1.46Å	1.46Å
C15	C14	sing	1.39Å	1.40Å	Aromatic
C9	C10	sing	1.46Å	1.39Å
C9	C8	doub	1.36Å	1.40Å
C10	C11	doub	1.41Å	1.40Å	Aromatic
C7	C8	sing	1.51Å	1.53Å
C14	C13	doub	1.38Å	1.40Å	Aromatic
C8	C12	sing	1.41Å	1.39Å
C11	C13	sing	1.39Å	1.39Å	Aromatic
C11	N2	sing	1.38Å	1.35Å
C12	N2	sing	1.34Å	1.35Å
C12	O2	doub	1.22Å	1.25Å
C1	H1	sing	1.09Å	1.10Å
C1	H2	sing	1.09Å	1.10Å
C1	H3	sing	1.09Å	1.10Å
C4	H4	sing	1.08Å	1.08Å
C5	H5	sing	1.08Å	1.08Å
C14	H6	sing	1.08Å	1.08Å
C13	H7	sing	1.08Å	1.08Å
C16	H8	sing	1.08Å	1.08Å
N2	H9	sing	0.97Å	1.00Å
C9	H10	sing	1.08Å	1.08Å
C7	H11	sing	1.09Å	1.10Å
C7	H12	sing	1.09Å	1.10Å
N1	H13	sing	0.97Å	1.00Å
C17	H14	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C1	O1	C2	124.5°	117.0°
O1	C1	H1	109.5°	109.5°
O1	C1	H2	109.4°	109.5°
O1	C1	H3	109.5°	109.5°
O1	C2	C3	119.2°	120.2°
O1	C2	C17	122.3°	120.2°
N3	C18	C3	178.9°	180.0°
C18	C3	C2	121.4°	120.1°
C18	C3	C4	117.4°	120.1°
C3	C2	C17	118.5°	119.7°
C2	C3	C4	121.2°	119.8°
C2	C17	C6	120.5°	119.9°
C2	C17	H14	119.7°	120.0°
C3	C4	C5	120.0°	120.1°
C3	C4	H4	120.0°	120.0°
C17	C6	C5	120.2°	120.3°
C17	C6	N1	116.8°	119.9°
C6	C17	H14	119.8°	120.1°
CL	C15	C16	120.5°	119.7°
CL	C15	C14	119.3°	119.7°
C4	C5	C6	119.6°	120.3°
C5	C4	H4	120.0°	119.9°
C4	C5	H5	120.2°	119.8°
C5	C6	N1	123.0°	119.8°
C6	C5	H5	120.2°	119.8°
C6	N1	C7	122.3°	120.0°
C6	N1	H13	106.2°	120.0°
C15	C16	C10	119.2°	119.7°
C16	C15	C14	120.2°	120.6°
C15	C16	H8	120.4°	120.1°
C16	C10	C9	120.0°	121.2°
C16	C10	C11	120.8°	119.8°
C10	C16	H8	120.4°	120.1°
N1	C7	C8	111.1°	109.5°
N1	C7	H11	109.0°	109.5°
N1	C7	H12	109.0°	109.5°
C7	N1	H13	106.2°	120.0°
C15	C14	C13	120.4°	120.7°
C15	C14	H6	119.8°	119.6°
C10	C9	C8	120.3°	118.5°
C9	C10	C11	119.1°	119.0°
C10	C9	H10	119.9°	120.7°
C9	C8	C7	122.3°	119.8°
C9	C8	C12	117.8°	120.2°
C8	C9	H10	119.8°	120.7°
C10	C11	C13	119.8°	119.5°
C10	C11	N2	120.2°	119.6°
C7	C8	C12	119.9°	119.9°
C8	C7	H11	109.1°	109.4°
C8	C7	H12	109.1°	109.5°
C14	C13	C11	119.5°	119.7°
C13	C14	H6	119.8°	119.7°
C14	C13	H7	120.2°	120.1°
C8	C12	N2	121.1°	121.7°
C8	C12	O2	120.1°	119.2°
C13	C11	N2	120.0°	120.9°
C11	C13	H7	120.2°	120.1°
C11	N2	C12	121.4°	120.9°
C11	N2	H9	119.3°	119.6°
N2	C12	O2	118.7°	119.1°
C12	N2	H9	119.3°	119.5°
H1	C1	H2	109.5°	109.5°
H1	C1	H3	109.5°	109.5°
H2	C1	H3	109.5°	109.4°
H11	C7	H12	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C1	O1	C2	C3	166.8°	180.0°
C1	O1	C2	C17	13.5°	0.3°
O1	C1	H1	H2	120.0°	120.0°
O1	C1	H1	H3	120.0°	120.0°
O1	C1	H2	H3	120.0°	120.0°
O1	C2	C3	C18	0.2°	0.3°
O1	C2	C3	C17	179.7°	179.7°
O1	C2	C3	C4	180.0°	179.8°
O1	C2	C17	C6	179.8°	179.7°
C2	O1	C1	H1	180.0°	180.0°
C2	O1	C1	H2	60.0°	60.0°
C2	O1	C1	H3	60.0°	60.0°
O1	C2	C17	H14	0.2°	0.3°
N3	C18	C3	C2	167.3°	65.1°
N3	C18	C3	C4	12.4°	115.0°
C18	C3	C2	C4	179.7°	179.9°
C18	C3	C2	C17	179.5°	180.0°
C18	C3	C4	C5	179.8°	179.9°
C18	C3	C4	H4	0.2°	0.1°
C3	C2	C17	C6	0.1°	0.0°
C2	C3	C4	C5	0.1°	0.0°
C2	C3	C4	H4	179.9°	180.0°
C3	C2	C17	H14	179.9°	180.0°
C17	C2	C3	C4	0.3°	0.0°
C2	C17	C6	H14	180.0°	180.0°
C2	C17	C6	C5	0.5°	0.0°
C2	C17	C6	N1	179.5°	179.9°
C3	C4	C5	H4	180.0°	180.0°
C3	C4	C5	C6	0.6°	0.0°
C3	C4	C5	H5	179.4°	180.0°
C17	C6	C5	C4	0.8°	0.0°
C17	C6	C5	N1	179.0°	179.9°
C17	C6	N1	C7	178.4°	180.0°
C17	C6	C5	H5	179.2°	180.0°
C17	C6	N1	H13	59.8°	0.1°
CL	C15	C16	C14	179.7°	179.8°
CL	C15	C16	C10	180.0°	180.0°
CL	C15	C14	C13	180.0°	180.0°
CL	C15	C14	H6	0.0°	0.0°
CL	C15	C16	H8	0.0°	0.0°
C4	C5	C6	H5	180.0°	179.9°
C4	C5	C6	N1	179.7°	180.0°
C5	C6	N1	C7	0.6°	0.1°
C6	C5	C4	H4	179.4°	179.9°
C5	C6	N1	H13	121.2°	180.0°
C5	C6	C17	H14	179.5°	179.9°
C6	N1	C7	H13	121.8°	179.9°
C6	N1	C7	C8	66.8°	179.9°
N1	C6	C5	H5	0.3°	0.1°
C6	N1	C7	H11	53.5°	60.0°
C6	N1	C7	H12	173.0°	60.0°
N1	C6	C17	H14	0.5°	0.0°
C15	C16	C10	H8	180.0°	180.0°
C15	C16	C10	C9	179.8°	180.0°
C15	C16	C10	C11	0.1°	0.0°
C16	C15	C14	C13	0.3°	0.2°
C16	C15	C14	H6	179.7°	179.8°
C10	C16	C15	C14	0.3°	0.2°
C16	C10	C9	C11	179.7°	180.0°
C16	C10	C9	C8	179.8°	179.9°
C16	C10	C11	C13	0.1°	0.3°
C16	C10	C11	N2	179.9°	180.0°
C16	C10	C9	H10	0.2°	0.0°
N1	C7	C8	C9	17.2°	95.0°
N1	C7	C8	H11	120.2°	120.0°
N1	C7	C8	H12	120.2°	120.0°
N1	C7	C8	C12	161.6°	85.0°
N1	C7	H11	H12	119.2°	120.0°
C15	C14	C13	H6	180.0°	180.0°
C15	C14	C13	C11	0.0°	0.0°
C15	C14	C13	H7	180.0°	180.0°
C14	C15	C16	H8	179.7°	179.8°
C10	C9	C8	H10	180.0°	179.9°
C10	C9	C8	C7	179.3°	180.0°
C10	C9	C8	C12	0.4°	0.1°
C9	C10	C11	C13	179.5°	179.7°
C9	C10	C11	N2	0.3°	0.1°
C9	C10	C16	H8	0.2°	0.0°
C8	C9	C10	C11	0.1°	0.1°
C9	C8	C7	C12	178.8°	179.9°
C9	C8	C12	N2	0.8°	0.0°
C9	C8	C12	O2	179.8°	179.9°
C9	C8	C7	H11	137.4°	145.0°
C9	C8	C7	H12	103.0°	25.0°
C10	C11	C13	C14	0.2°	0.3°
C10	C11	C13	N2	179.8°	179.7°
C10	C11	N2	C12	0.1°	0.2°
C10	C11	C13	H7	179.8°	179.8°
C11	C10	C16	H8	179.9°	180.0°
C10	C11	N2	H9	179.9°	180.0°
C11	C10	C9	H10	179.9°	180.0°
C7	C8	C12	N2	179.7°	179.9°
C7	C8	C12	O2	1.3°	0.0°
C7	C8	C9	H10	0.7°	0.0°
C8	C7	H11	H12	119.3°	120.0°
C8	C7	N1	H13	171.4°	0.0°
C14	C13	C11	H7	180.0°	179.9°
C14	C13	C11	N2	180.0°	180.0°
C8	C12	N2	C11	0.7°	0.1°
C8	C12	N2	O2	179.0°	179.9°
C8	C12	N2	H9	179.3°	180.0°
C12	C8	C9	H10	179.6°	180.0°
C12	C8	C7	H11	41.4°	34.9°
C12	C8	C7	H12	78.1°	155.0°
C13	C11	N2	C12	179.9°	179.8°
C11	C13	C14	H6	179.9°	179.9°
C13	C11	N2	H9	0.1°	0.4°
C11	N2	C12	H9	180.0°	179.8°
C11	N2	C12	O2	179.7°	179.9°
N2	C11	C13	H7	0.0°	0.1°
O2	C12	N2	H9	0.4°	0.1°
H1	C1	H2	H3	120.0°	120.0°
H4	C4	C5	H5	0.6°	0.0°
H6	C14	C13	H7	0.0°	0.0°
H11	C7	N1	H13	68.3°	120.0°
H12	C7	N1	H13	51.2°	120.0°

Release date:	2019-06-26
Definition date:	2019-02-27
Last modified:	2019-06-21
Release status:	REL
Processing site:	RCSB
Derived from:	6O2Y