I98

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
O23	C5	doub	1.21Å	1.25Å
C3	C5	sing	1.51Å	1.51Å
C3	O1	sing	1.43Å	1.42Å
CL4	C8	sing	1.74Å	1.77Å
C5	O6	sing	1.34Å	1.26Å
C9	C8	doub	1.38Å	1.38Å	Aromatic
C9	C12	sing	1.39Å	1.39Å	Aromatic
O1	C12	sing	1.36Å	1.37Å
C8	C16	sing	1.39Å	1.38Å	Aromatic
C12	C14	doub	1.40Å	1.38Å	Aromatic
C16	C10	doub	1.38Å	1.38Å	Aromatic
C14	C10	sing	1.40Å	1.38Å	Aromatic
C14	C20	sing	1.47Å	1.49Å
N21	C20	sing	1.35Å	1.33Å
N21	C19	sing	1.47Å	1.45Å
C20	O7	doub	1.22Å	1.22Å
C19	C22	sing	1.51Å	1.52Å
C22	C13	doub	1.38Å	1.39Å	Aromatic
C22	C15	sing	1.39Å	1.38Å	Aromatic
C13	C17	sing	1.38Å	1.40Å	Aromatic
F	C15	sing	1.35Å	1.34Å
C15	C11	doub	1.38Å	1.39Å	Aromatic
C17	C18	doub	1.39Å	1.39Å	Aromatic
C11	C18	sing	1.39Å	1.39Å	Aromatic
C18	N2	sing	1.40Å	1.36Å
C11	H1	sing	1.08Å	1.08Å
N2	H2	sing	0.97Å	1.00Å
N2	H3	sing	0.97Å	1.00Å
C17	H4	sing	1.08Å	1.08Å
C13	H5	sing	1.08Å	1.08Å
C19	H6	sing	1.09Å	1.10Å
C19	H7	sing	1.09Å	1.10Å
N21	H8	sing	0.97Å	1.00Å
C10	H9	sing	1.08Å	1.08Å
C16	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
C3	H12	sing	1.09Å	1.10Å
C3	H13	sing	1.09Å	1.10Å
O6	H14	sing	0.97Å	0.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
O23	C5	C3	114.6°	120.0°
O23	C5	O6	125.7°	120.0°
C5	C3	O1	109.8°	109.5°
C3	C5	O6	119.7°	120.0°
C5	C3	H12	109.4°	109.5°
C5	C3	H13	109.4°	109.5°
C3	O1	C12	119.9°	117.0°
O1	C3	H12	109.4°	109.5°
O1	C3	H13	109.4°	109.5°
CL4	C8	C9	119.0°	119.8°
CL4	C8	C16	118.4°	119.9°
C5	O6	H14	109.5°	117.0°
C8	C9	C12	118.3°	120.1°
C9	C8	C16	122.5°	120.3°
C8	C9	H11	120.9°	120.0°
C9	C12	O1	120.4°	120.2°
C9	C12	C14	120.1°	119.7°
C12	C9	H11	120.8°	120.0°
O1	C12	C14	119.5°	120.1°
C8	C16	C10	118.2°	120.3°
C8	C16	H10	120.9°	119.8°
C12	C14	C10	120.4°	119.6°
C12	C14	C20	122.2°	120.2°
C16	C10	C14	120.5°	119.9°
C16	C10	H9	119.7°	120.1°
C10	C16	H10	120.9°	119.9°
C10	C14	C20	117.3°	120.2°
C14	C10	H9	119.7°	120.0°
C14	C20	N21	117.0°	120.0°
C14	C20	O7	121.2°	120.0°
C20	N21	C19	123.7°	120.0°
N21	C20	O7	121.7°	120.0°
C20	N21	H8	118.2°	120.0°
N21	C19	C22	111.9°	109.5°
N21	C19	H6	108.8°	109.5°
N21	C19	H7	108.8°	109.4°
C19	N21	H8	118.1°	120.0°
C19	C22	C13	123.7°	120.0°
C19	C22	C15	117.5°	119.9°
C22	C19	H6	108.9°	109.5°
C22	C19	H7	108.9°	109.5°
C13	C22	C15	118.9°	120.1°
C22	C13	C17	120.1°	120.1°
C22	C13	H5	119.9°	120.0°
C22	C15	F	119.3°	120.0°
C22	C15	C11	121.3°	120.0°
C13	C17	C18	120.6°	119.9°
C13	C17	H4	119.7°	120.0°
C17	C13	H5	120.0°	119.9°
F	C15	C11	119.4°	120.0°
C15	C11	C18	120.3°	119.9°
C15	C11	H1	119.8°	120.1°
C17	C18	C11	118.9°	119.9°
C17	C18	N2	121.3°	120.0°
C18	C17	H4	119.7°	120.0°
C11	C18	N2	119.9°	120.1°
C18	C11	H1	119.9°	120.0°
C18	N2	H2	109.5°	119.9°
C18	N2	H3	109.5°	120.0°
H2	N2	H3	109.5°	120.0°
H6	C19	H7	109.5°	109.4°
H12	C3	H13	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
O23	C5	C3	O6	178.8°	180.0°
O23	C5	C3	O1	163.7°	0.0°
O23	C5	C3	H12	76.3°	120.1°
O23	C5	C3	H13	43.6°	120.0°
O23	C5	O6	H14	0.0°	0.0°
C5	C3	O1	H12	120.0°	120.1°
C5	C3	O1	H13	120.0°	120.0°
C5	C3	O1	C12	73.2°	179.9°
C5	C3	H12	H13	119.9°	120.0°
C3	C5	O6	H14	178.7°	179.9°
O1	C3	C5	O6	17.5°	180.0°
C3	O1	C12	C9	24.3°	0.0°
C3	O1	C12	C14	156.8°	179.5°
O1	C3	H12	H13	119.8°	120.0°
CL4	C8	C9	C16	179.3°	179.9°
CL4	C8	C9	C12	179.8°	179.7°
CL4	C8	C16	C10	179.5°	179.9°
CL4	C8	C16	H10	0.5°	0.0°
CL4	C8	C9	H11	0.2°	0.1°
O6	C5	C3	H12	102.5°	59.9°
O6	C5	C3	H13	137.6°	60.0°
C8	C9	C12	H11	180.0°	179.8°
C8	C9	C12	O1	178.8°	179.9°
C8	C9	C12	C14	0.1°	0.5°
C9	C8	C16	C10	0.2°	0.0°
C9	C8	C16	H10	179.8°	179.9°
C9	C12	O1	C14	178.9°	179.4°
C12	C9	C8	C16	0.5°	0.2°
C9	C12	C14	C10	0.6°	0.6°
C9	C12	C14	C20	177.6°	179.8°
O1	C12	C14	C10	179.5°	180.0°
O1	C12	C14	C20	3.5°	0.3°
O1	C12	C9	H11	1.2°	0.3°
C12	O1	C3	H12	166.8°	60.0°
C12	O1	C3	H13	46.8°	59.9°
C8	C16	C10	H10	180.0°	180.0°
C8	C16	C10	C14	0.5°	0.1°
C8	C16	C10	H9	179.5°	179.9°
C16	C8	C9	H11	179.5°	180.0°
C12	C14	C10	C16	0.9°	0.4°
C12	C14	C10	C20	177.1°	179.6°
C12	C14	C20	N21	41.2°	179.7°
C12	C14	C20	O7	143.8°	0.3°
C12	C14	C10	H9	179.1°	179.7°
C14	C12	C9	H11	179.9°	179.7°
C16	C10	C14	H9	180.0°	179.9°
C16	C10	C14	C20	178.0°	180.0°
C10	C14	C20	N21	135.9°	0.1°
C10	C14	C20	O7	39.1°	180.0°
C14	C10	C16	H10	179.5°	180.0°
C14	C20	N21	O7	175.0°	179.9°
C14	C20	N21	C19	177.9°	180.0°
C14	C20	N21	H8	2.1°	0.1°
C20	C14	C10	H9	2.0°	0.1°
C20	N21	C19	H8	180.0°	179.9°
C20	N21	C19	C22	103.1°	180.0°
C20	N21	C19	H6	136.5°	59.9°
C20	N21	C19	H7	17.2°	60.0°
C19	N21	C20	O7	2.8°	0.1°
N21	C19	C22	H6	120.4°	120.1°
N21	C19	C22	H7	120.4°	120.0°
N21	C19	C22	C13	6.8°	104.9°
N21	C19	C22	C15	172.5°	75.5°
N21	C19	H6	H7	118.9°	119.9°
O7	C20	N21	H8	177.2°	180.0°
C19	C22	C13	C15	179.3°	179.6°
C19	C22	C13	C17	179.5°	180.0°
C19	C22	C15	F	1.3°	0.2°
C19	C22	C15	C11	179.5°	180.0°
C19	C22	C13	H5	0.6°	0.2°
C22	C19	H6	H7	118.9°	120.0°
C22	C19	N21	H8	76.9°	0.1°
C22	C13	C17	H5	180.0°	179.8°
C13	C22	C15	F	178.0°	179.8°
C13	C22	C15	C11	0.2°	0.5°
C22	C13	C17	C18	0.1°	0.2°
C22	C13	C17	H4	179.9°	179.8°
C13	C22	C19	H6	127.1°	135.0°
C13	C22	C19	H7	113.6°	15.0°
C15	C22	C13	C17	0.2°	0.5°
C22	C15	F	C11	178.2°	179.7°
C22	C15	C11	C18	0.0°	0.2°
C22	C15	C11	H1	180.0°	179.8°
C15	C22	C13	H5	179.8°	179.7°
C15	C22	C19	H6	52.1°	44.6°
C15	C22	C19	H7	67.2°	164.5°
C13	C17	C18	H4	180.0°	180.0°
C13	C17	C18	C11	0.0°	0.0°
C13	C17	C18	N2	180.0°	180.0°
F	C15	C11	C18	178.1°	180.0°
F	C15	C11	H1	1.9°	0.0°
C15	C11	C18	C17	0.0°	0.0°
C15	C11	C18	H1	180.0°	180.0°
C15	C11	C18	N2	180.0°	180.0°
C17	C18	C11	N2	180.0°	180.0°
C17	C18	C11	H1	180.0°	180.0°
C17	C18	N2	H2	180.0°	179.9°
C17	C18	N2	H3	60.0°	0.0°
C18	C17	C13	H5	179.9°	180.0°
C11	C18	N2	H2	0.0°	0.1°
C11	C18	N2	H3	120.0°	180.0°
C11	C18	C17	H4	180.0°	180.0°
N2	C18	C11	H1	0.0°	0.0°
C18	N2	H2	H3	120.0°	179.9°
N2	C18	C17	H4	0.0°	0.0°
H4	C17	C13	H5	0.1°	0.0°
H6	C19	N21	H8	43.5°	120.0°
H7	C19	N21	H8	162.7°	120.1°
H9	C10	C16	H10	0.5°	0.1°

Release date:	2015-07-22
Definition date:	2014-07-31
Last modified:	2015-07-17
Release status:	REL
Processing site:	PDBJ
Derived from:	4QXI