RXN

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C17	C16	doub	0.00Å	1.37Å	Aromatic
C17	C18	sing	0.00Å	1.38Å	Aromatic
C16	C15	sing	0.00Å	1.39Å	Aromatic
C18	C19	doub	0.00Å	1.39Å	Aromatic
C15	C14	doub	0.00Å	1.38Å	Aromatic
C19	C14	sing	0.00Å	1.38Å	Aromatic
C14	C13	sing	0.00Å	1.50Å
C13	N3	sing	0.00Å	1.46Å
O1	C21	doub	0.00Å	1.24Å
N3	C20	sing	0.00Å	1.36Å	Aromatic
N3	N2	sing	0.00Å	1.35Å	Aromatic
C21	C20	sing	0.00Å	1.48Å
C21	N4	sing	0.00Å	1.33Å
C20	C11	doub	0.00Å	1.41Å	Aromatic
N2	C12	doub	0.00Å	1.34Å	Aromatic
C11	C12	sing	0.00Å	1.39Å	Aromatic
C11	C10	sing	0.00Å	1.50Å
C12	C22	sing	0.00Å	1.41Å
C10	C9	sing	0.00Å	1.53Å
C9	N1	sing	0.00Å	1.47Å
C22	O2	doub	0.00Å	1.23Å
C22	N1	sing	0.00Å	1.35Å
N1	C8	sing	0.00Å	1.45Å
C7	C8	sing	0.00Å	1.53Å
C7	O	sing	0.00Å	1.43Å
C8	C23	sing	0.00Å	1.53Å
O	C6	sing	0.00Å	1.38Å
O3	C23	doub	0.00Å	1.22Å
C23	N	sing	0.00Å	1.36Å
C5	C6	doub	0.00Å	1.38Å	Aromatic
C5	C4	sing	0.00Å	1.38Å	Aromatic
C6	C1	sing	0.00Å	1.39Å	Aromatic
C4	CL	sing	0.00Å	1.75Å
C4	C3	doub	0.00Å	1.38Å	Aromatic
C1	N	sing	0.00Å	1.42Å
C1	C2	doub	0.00Å	1.39Å	Aromatic
N	C	sing	0.00Å	1.46Å
C3	C2	sing	0.00Å	1.39Å	Aromatic
C2	H1	sing	0.00Å	1.08Å
C3	H2	sing	0.00Å	1.08Å
C5	H3	sing	0.00Å	1.08Å
C7	H4	sing	0.00Å	1.10Å
C7	H5	sing	0.00Å	1.10Å
C8	H6	sing	0.00Å	1.10Å
C9	H7	sing	0.00Å	1.10Å
C9	H8	sing	0.00Å	1.10Å
C10	H9	sing	0.00Å	1.10Å
C10	H10	sing	0.00Å	1.10Å
C13	H11	sing	0.00Å	1.10Å
C13	H12	sing	0.00Å	1.10Å
C15	H13	sing	0.00Å	1.08Å
C16	H14	sing	0.00Å	1.08Å
C17	H15	sing	0.00Å	1.08Å
C18	H16	sing	0.00Å	1.08Å
C	H17	sing	0.00Å	1.10Å
C	H18	sing	0.00Å	1.10Å
C	H19	sing	0.00Å	1.10Å
C19	H20	sing	0.00Å	1.08Å
N4	H21	sing	0.00Å	1.00Å
N4	H22	sing	0.00Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C16	C17	C18	119.7°	90.0°
C17	C16	C15	120.2°	90.0°
C17	C16	H14	119.9°	90.0°
C16	C17	H15	120.2°	90.0°
C17	C18	C19	120.2°	90.0°
C18	C17	H15	120.2°	90.0°
C17	C18	H16	119.9°	90.0°
C16	C15	C14	120.9°	90.0°
C16	C15	H13	119.6°	90.0°
C15	C16	H14	119.9°	90.0°
C18	C19	C14	120.6°	90.0°
C19	C18	H16	119.9°	90.0°
C18	C19	H20	119.7°	90.0°
C15	C14	C19	118.4°	90.0°
C15	C14	C13	120.6°	90.0°
C14	C15	H13	119.6°	90.0°
C19	C14	C13	120.9°	90.0°
C14	C19	H20	119.7°	90.0°
C14	C13	N3	111.8°	90.0°
C14	C13	H11	108.9°	90.0°
C14	C13	H12	108.9°	90.0°
C13	N3	C20	130.2°	90.0°
C13	N3	N2	117.5°	90.0°
N3	C13	H11	108.9°	90.0°
N3	C13	H12	108.9°	90.0°
O1	C21	C20	122.9°	90.0°
O1	C21	N4	121.8°	90.0°
C20	N3	N2	112.0°	90.0°
N3	C20	C21	122.5°	90.0°
N3	C20	C11	105.8°	90.0°
N3	N2	C12	105.6°	90.0°
C20	C21	N4	115.2°	90.0°
C21	C20	C11	131.1°	90.0°
C21	N4	H21	120.0°	90.0°
C21	N4	H22	120.0°	90.0°
C20	C11	C12	104.9°	90.0°
C20	C11	C10	130.8°	90.0°
N2	C12	C11	111.5°	90.0°
N2	C12	C22	127.7°	90.0°
C12	C11	C10	124.3°	90.0°
C11	C12	C22	120.8°	90.0°
C11	C10	C9	108.4°	90.0°
C11	C10	H9	109.7°	90.0°
C11	C10	H10	109.8°	90.0°
C12	C22	O2	121.1°	90.0°
C12	C22	N1	115.1°	90.0°
C10	C9	N1	111.0°	90.0°
C10	C9	H7	109.1°	90.0°
C10	C9	H8	109.1°	90.0°
C9	C10	H9	109.7°	90.0°
C9	C10	H10	109.7°	90.0°
C9	N1	C22	124.3°	90.0°
C9	N1	C8	117.6°	90.0°
N1	C9	H7	109.1°	90.0°
N1	C9	H8	109.1°	90.0°
O2	C22	N1	123.8°	90.0°
C22	N1	C8	118.1°	90.0°
N1	C8	C7	111.4°	90.0°
N1	C8	C23	114.8°	90.0°
N1	C8	H6	106.6°	90.0°
C8	C7	O	112.3°	90.0°
C7	C8	C23	111.6°	90.0°
C8	C7	H4	108.8°	90.0°
C8	C7	H5	108.8°	90.0°
C7	C8	H6	105.9°	90.0°
C7	O	C6	113.0°	90.0°
O	C7	H4	108.8°	90.0°
O	C7	H5	108.8°	90.0°
C8	C23	O3	123.1°	90.0°
C8	C23	N	114.6°	90.0°
C23	C8	H6	105.8°	90.0°
O	C6	C5	116.6°	90.0°
O	C6	C1	122.6°	90.0°
O3	C23	N	122.1°	90.0°
C23	N	C1	122.9°	90.0°
C23	N	C	118.1°	90.0°
C6	C5	C4	118.6°	90.0°
C5	C6	C1	120.7°	90.0°
C6	C5	H3	120.7°	90.0°
C5	C4	CL	118.5°	90.0°
C5	C4	C3	121.7°	90.0°
C4	C5	H3	120.7°	90.0°
C6	C1	N	120.0°	90.0°
C6	C1	C2	119.8°	90.0°
CL	C4	C3	119.2°	90.0°
C4	C3	C2	119.5°	90.0°
C4	C3	H2	120.3°	90.0°
N	C1	C2	120.2°	90.0°
C1	N	C	118.9°	90.0°
C1	C2	C3	119.5°	90.0°
C1	C2	H1	120.2°	90.0°
N	C	H17	109.5°	90.0°
N	C	H18	109.5°	90.0°
N	C	H19	109.5°	90.0°
C3	C2	H1	120.3°	90.0°
C2	C3	H2	120.3°	90.0°
H4	C7	H5	109.5°	90.0°
H7	C9	H8	109.4°	90.0°
H9	C10	H10	109.5°	90.0°
H11	C13	H12	109.5°	90.0°
H17	C	H18	109.5°	90.0°
H17	C	H19	109.4°	90.0°
H18	C	H19	109.5°	90.0°
H21	N4	H22	120.0°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C16	C17	C18	H15	180.0°	90.0°
C17	C16	C15	H14	180.0°	90.0°
C16	C17	C18	C19	0.0°	90.0°
C17	C16	C15	C14	0.3°	90.0°
C17	C16	C15	H13	179.7°	90.0°
C16	C17	C18	H16	180.0°	90.0°
C18	C17	C16	C15	0.2°	90.0°
C17	C18	C19	H16	180.0°	90.0°
C17	C18	C19	C14	0.7°	90.0°
C18	C17	C16	H14	179.8°	90.0°
C17	C18	C19	H20	179.3°	90.0°
C16	C15	C14	H13	180.0°	90.0°
C16	C15	C14	C19	1.0°	90.0°
C16	C15	C14	C13	176.1°	90.0°
C15	C16	C17	H15	179.8°	90.0°
C18	C19	C14	C15	1.2°	90.0°
C18	C19	C14	H20	180.0°	90.0°
C18	C19	C14	C13	175.9°	90.0°
C19	C18	C17	H15	180.0°	90.0°
C15	C14	C19	C13	177.1°	90.0°
C15	C14	C13	N3	73.4°	90.0°
C15	C14	C13	H11	47.0°	90.0°
C15	C14	C13	H12	166.3°	90.0°
C14	C15	C16	H14	179.7°	90.0°
C15	C14	C19	H20	178.8°	90.0°
C19	C14	C13	N3	103.6°	90.0°
C19	C14	C13	H11	136.0°	90.0°
C19	C14	C13	H12	16.7°	90.0°
C19	C14	C15	H13	179.0°	90.0°
C14	C19	C18	H16	179.3°	90.0°
C14	C13	N3	H11	120.3°	90.0°
C14	C13	N3	H12	120.4°	90.0°
C14	C13	N3	C20	91.3°	90.0°
C14	C13	N3	N2	82.7°	90.0°
C14	C13	H11	H12	119.0°	90.0°
C13	C14	C15	H13	3.9°	90.0°
C13	C14	C19	H20	4.1°	90.0°
C13	N3	C20	N2	174.2°	90.0°
C13	N3	C20	C21	17.1°	90.0°
C13	N3	C20	C11	171.1°	90.0°
C13	N3	N2	C12	173.4°	90.0°
N3	C13	H11	H12	119.0°	90.0°
O1	C21	C20	N3	138.4°	90.0°
O1	C21	C20	N4	176.6°	90.0°
O1	C21	C20	C11	52.1°	90.0°
O1	C21	N4	H21	0.0°	90.0°
O1	C21	N4	H22	180.0°	90.0°
N3	C20	C21	C11	169.5°	90.0°
N3	C20	C21	N4	45.0°	90.0°
C20	N3	N2	C12	1.6°	90.0°
N3	C20	C11	C12	3.2°	90.0°
N3	C20	C11	C10	172.9°	90.0°
C20	N3	C13	H11	29.0°	90.0°
C20	N3	C13	H12	148.3°	90.0°
N2	N3	C20	C21	168.7°	90.0°
N2	N3	C20	C11	3.1°	90.0°
N3	N2	C12	C11	0.6°	90.0°
N3	N2	C12	C22	177.5°	90.0°
N2	N3	C13	H11	157.0°	90.0°
N2	N3	C13	H12	37.7°	90.0°
C21	C20	C11	C12	167.6°	90.0°
C21	C20	C11	C10	16.3°	90.0°
C20	C21	N4	H21	176.6°	90.0°
C20	C21	N4	H22	3.4°	90.0°
N4	C21	C20	C11	124.5°	90.0°
C21	N4	H21	H22	180.0°	90.0°
C20	C11	C12	N2	2.4°	90.0°
C20	C11	C12	C10	176.4°	90.0°
C20	C11	C12	C22	175.8°	90.0°
C20	C11	C10	C9	157.5°	90.0°
C20	C11	C10	H9	37.7°	90.0°
C20	C11	C10	H10	82.7°	90.0°
N2	C12	C11	C22	178.2°	90.0°
N2	C12	C11	C10	174.0°	90.0°
N2	C12	C22	O2	5.4°	90.0°
N2	C12	C22	N1	173.8°	90.0°
C12	C11	C10	C9	17.9°	90.0°
C11	C12	C22	O2	172.5°	90.0°
C11	C12	C22	N1	8.3°	90.0°
C12	C11	C10	H9	137.7°	90.0°
C12	C11	C10	H10	101.9°	90.0°
C10	C11	C12	C22	7.8°	90.0°
C11	C10	C9	H9	119.8°	90.0°
C11	C10	C9	H10	119.9°	90.0°
C11	C10	C9	N1	40.2°	90.0°
C11	C10	C9	H7	80.1°	90.0°
C11	C10	C9	H8	160.4°	90.0°
C11	C10	H9	H10	120.5°	90.0°
C12	C22	N1	C9	20.2°	90.0°
C12	C22	O2	N1	179.1°	90.0°
C12	C22	N1	C8	161.6°	90.0°
C10	C9	N1	H7	120.3°	90.0°
C10	C9	N1	H8	120.2°	90.0°
C10	C9	N1	C22	46.4°	90.0°
C10	C9	N1	C8	135.5°	90.0°
C10	C9	H7	H8	119.3°	90.0°
C9	C10	H9	H10	120.5°	90.0°
C9	N1	C22	O2	159.0°	90.0°
C9	N1	C22	C8	178.1°	90.0°
C9	N1	C8	C7	65.9°	90.0°
C9	N1	C8	C23	62.2°	90.0°
C9	N1	C8	H6	179.1°	90.0°
N1	C9	H7	H8	119.3°	90.0°
N1	C9	C10	H9	160.0°	90.0°
N1	C9	C10	H10	79.7°	90.0°
O2	C22	N1	C8	19.2°	90.0°
C22	N1	C8	C7	112.4°	90.0°
C22	N1	C8	C23	119.6°	90.0°
C22	N1	C8	H6	2.7°	90.0°
C22	N1	C9	H7	73.9°	90.0°
C22	N1	C9	H8	166.6°	90.0°
N1	C8	C7	C23	129.8°	90.0°
N1	C8	C7	H6	115.5°	90.0°
N1	C8	C7	O	169.8°	90.0°
N1	C8	C23	H6	117.3°	90.0°
N1	C8	C23	O3	32.5°	90.0°
N1	C8	C23	N	152.0°	90.0°
N1	C8	C7	H4	69.7°	90.0°
N1	C8	C7	H5	49.4°	90.0°
C8	N1	C9	H7	104.3°	90.0°
C8	N1	C9	H8	15.2°	90.0°
C8	C7	O	H4	120.4°	90.0°
C8	C7	O	H5	120.4°	90.0°
C7	C8	C23	H6	114.7°	90.0°
C8	C7	O	C6	47.6°	90.0°
C7	C8	C23	O3	95.5°	90.0°
C7	C8	C23	N	80.1°	90.0°
C8	C7	H4	H5	118.7°	90.0°
O	C7	C8	C23	40.0°	90.0°
C7	O	C6	C5	107.9°	90.0°
C7	O	C6	C1	75.3°	90.0°
O	C7	H4	H5	118.7°	90.0°
O	C7	C8	H6	74.6°	90.0°
C8	C23	O3	N	175.2°	90.0°
C8	C23	N	C1	17.3°	90.0°
C8	C23	N	C	166.7°	90.0°
C23	C8	C7	H4	160.5°	90.0°
C23	C8	C7	H5	80.4°	90.0°
O	C6	C5	C1	176.9°	90.0°
O	C6	C5	C4	173.2°	90.0°
O	C6	C1	N	3.7°	90.0°
O	C6	C1	C2	176.6°	90.0°
O	C6	C5	H3	6.8°	90.0°
C6	O	C7	H4	72.9°	90.0°
C6	O	C7	H5	168.0°	90.0°
O3	C23	N	C1	158.3°	90.0°
O3	C23	N	C	17.7°	90.0°
O3	C23	C8	H6	149.8°	90.0°
C23	N	C1	C6	36.4°	90.0°
C23	N	C1	C	176.0°	90.0°
C23	N	C1	C2	143.2°	90.0°
N	C23	C8	H6	34.6°	90.0°
C23	N	C	H17	180.0°	90.0°
C23	N	C	H18	60.0°	90.0°
C23	N	C	H19	60.0°	90.0°
C6	C5	C4	H3	180.0°	90.0°
C6	C5	C4	CL	165.6°	90.0°
C6	C5	C4	C3	5.5°	90.0°
C5	C6	C1	N	179.5°	90.0°
C5	C6	C1	C2	0.1°	90.0°
C4	C5	C6	C1	3.7°	90.0°
C5	C4	CL	C3	171.3°	90.0°
C5	C4	C3	C2	3.5°	90.0°
C5	C4	C3	H2	176.5°	90.0°
C6	C1	N	C2	179.7°	90.0°
C6	C1	N	C	139.5°	90.0°
C6	C1	C2	C3	1.9°	90.0°
C6	C1	C2	H1	178.1°	90.0°
C1	C6	C5	H3	176.2°	90.0°
CL	C4	C3	C2	167.5°	90.0°
CL	C4	C3	H2	12.5°	90.0°
CL	C4	C5	H3	14.4°	90.0°
C4	C3	C2	C1	0.2°	90.0°
C4	C3	C2	H2	180.0°	90.0°
C4	C3	C2	H1	179.8°	90.0°
C3	C4	C5	H3	174.5°	90.0°
N	C1	C2	C3	178.4°	90.0°
N	C1	C2	H1	1.6°	90.0°
C1	N	C	H17	3.9°	90.0°
C1	N	C	H18	116.1°	90.0°
C1	N	C	H19	123.8°	90.0°
C2	C1	N	C	40.8°	90.0°
C1	C2	C3	H1	180.0°	90.0°
C1	C2	C3	H2	179.7°	90.0°
N	C	H17	H18	120.0°	90.0°
N	C	H17	H19	120.0°	90.0°
N	C	H18	H19	120.0°	90.0°
H1	C2	C3	H2	0.3°	90.0°
H4	C7	C8	H6	45.8°	90.0°
H5	C7	C8	H6	165.0°	90.0°
H7	C9	C10	H9	39.7°	90.0°
H7	C9	C10	H10	160.1°	90.0°
H8	C9	C10	H9	79.8°	90.0°
H8	C9	C10	H10	40.5°	90.0°
H13	C15	C16	H14	0.3°	90.0°
H14	C16	C17	H15	0.2°	90.0°
H15	C17	C18	H16	0.0°	90.0°
H16	C18	C19	H20	0.7°	90.0°
H17	C	H18	H19	120.0°	90.0°

Release date:	2020-12-23
Definition date:	2020-10-31
Last modified:	2020-12-18
Release status:	REL
Processing site:	PDBE
Derived from:	7ATU