J7S

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C6	sing	1.74Å	1.75Å
C6	N2	doub	1.31Å	1.30Å	Aromatic
C6	N1	sing	1.32Å	1.30Å	Aromatic
N2	C7	sing	1.34Å	1.36Å	Aromatic
N1	C5	doub	1.33Å	1.31Å	Aromatic
C7	N3	doub	1.33Å	1.36Å	Aromatic
C7	C8	sing	1.42Å	1.37Å	Aromatic
N3	C11	sing	1.31Å	1.32Å	Aromatic
C5	C8	sing	1.42Å	1.44Å	Aromatic
C5	N	sing	1.38Å	1.44Å
C11	C10	doub	1.39Å	1.40Å	Aromatic
C8	C9	doub	1.40Å	1.44Å	Aromatic
C12	N	sing	1.47Å	1.39Å
C12	C14	sing	1.51Å	1.53Å
N	C4	sing	1.41Å	1.46Å
C10	C9	sing	1.37Å	1.39Å	Aromatic
C3	C4	doub	1.38Å	1.39Å	Aromatic
C3	C2	sing	1.38Å	1.37Å	Aromatic
C4	C13	sing	1.40Å	1.41Å	Aromatic
O1	C14	doub	1.21Å	1.40Å
C14	N4	sing	1.35Å	1.42Å
C2	C1	doub	1.39Å	1.40Å	Aromatic
C13	N4	sing	1.40Å	1.49Å
C13	C15	doub	1.38Å	1.42Å	Aromatic
C1	C15	sing	1.39Å	1.42Å	Aromatic
C1	O	sing	1.36Å	1.38Å
O	C	sing	1.43Å	1.34Å
C	H1	sing	1.09Å	1.10Å
C	H2	sing	1.09Å	1.10Å
C	H3	sing	1.09Å	1.10Å
C10	H4	sing	1.08Å	1.08Å
C11	H5	sing	1.08Å	1.08Å
C12	H6	sing	1.09Å	1.10Å
C12	H7	sing	1.09Å	1.10Å
C15	H8	sing	1.08Å	1.08Å
C2	H9	sing	1.08Å	1.08Å
C3	H10	sing	1.08Å	1.08Å
C9	H11	sing	1.08Å	1.08Å
N4	H12	sing	0.97Å	1.00Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C6	N2	119.6°	118.4°
CL	C6	N1	115.6°	118.5°
N2	C6	N1	124.8°	123.1°
C6	N2	C7	118.1°	120.5°
C6	N1	C5	120.6°	121.3°
N2	C7	N3	117.4°	121.8°
N2	C7	C8	121.0°	118.4°
N1	C5	C8	119.1°	118.1°
N1	C5	N	114.9°	120.9°
N3	C7	C8	121.6°	119.8°
C7	N3	C11	120.1°	121.2°
C7	C8	C5	116.3°	118.5°
C7	C8	C9	119.2°	119.3°
N3	C11	C10	122.5°	121.8°
N3	C11	H5	118.7°	119.1°
C8	C5	N	126.0°	120.9°
C5	C8	C9	124.5°	122.2°
C5	N	C12	121.3°	121.1°
C5	N	C4	121.2°	121.1°
C11	C10	C9	119.4°	119.8°
C11	C10	H4	120.3°	120.1°
C10	C11	H5	118.8°	119.1°
C8	C9	C10	117.2°	118.0°
C8	C9	H11	121.4°	121.0°
N	C12	C14	109.3°	109.0°
C12	N	C4	117.5°	117.9°
N	C12	H6	109.5°	109.5°
N	C12	H7	109.5°	109.5°
C12	C14	O1	113.9°	119.6°
C12	C14	N4	121.9°	120.8°
C14	C12	H6	109.5°	109.6°
C14	C12	H7	109.5°	109.6°
N	C4	C3	117.5°	121.0°
N	C4	C13	120.7°	118.7°
C9	C10	H4	120.3°	120.1°
C10	C9	H11	121.4°	121.0°
C4	C3	C2	119.7°	119.8°
C3	C4	C13	121.7°	120.3°
C4	C3	H10	120.1°	120.1°
C3	C2	C1	120.2°	120.1°
C3	C2	H9	119.9°	120.0°
C2	C3	H10	120.1°	120.1°
C4	C13	N4	117.3°	119.5°
C4	C13	C15	119.0°	119.7°
O1	C14	N4	123.4°	119.6°
C14	N4	C13	117.3°	120.8°
C14	N4	H12	121.4°	119.7°
C2	C1	C15	121.6°	120.2°
C2	C1	O	108.6°	119.9°
C1	C2	H9	119.9°	119.9°
N4	C13	C15	123.7°	120.7°
C13	N4	H12	121.4°	119.6°
C13	C15	C1	117.8°	119.8°
C13	C15	H8	121.1°	120.1°
C15	C1	O	129.8°	119.9°
C1	C15	H8	121.1°	120.1°
C1	O	C	117.7°	117.0°
O	C	H1	109.5°	109.4°
O	C	H2	109.5°	109.5°
O	C	H3	109.5°	109.5°
H1	C	H2	109.4°	109.5°
H1	C	H3	109.5°	109.5°
H2	C	H3	109.5°	109.5°
H6	C12	H7	109.5°	109.6°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C6	N2	N1	179.1°	180.0°
CL	C6	N2	C7	179.3°	180.0°
CL	C6	N1	C5	179.0°	179.7°
N2	C6	N1	C5	0.2°	0.3°
C6	N2	C7	N3	180.0°	180.0°
C6	N2	C7	C8	0.2°	0.2°
N1	C6	N2	C7	0.2°	0.1°
C6	N1	C5	C8	0.9°	0.3°
C6	N1	C5	N	179.1°	179.7°
N2	C7	N3	C8	179.8°	179.7°
N2	C7	N3	C11	179.9°	180.0°
N2	C7	C8	C5	0.8°	0.2°
N2	C7	C8	C9	179.4°	179.8°
N1	C5	C8	C7	1.2°	0.0°
N1	C5	C8	N	178.0°	180.0°
N1	C5	C8	C9	179.7°	179.5°
N1	C5	N	C12	41.1°	85.9°
N1	C5	N	C4	139.9°	93.8°
N3	C7	C8	C5	179.4°	180.0°
C7	N3	C11	C10	0.3°	0.1°
N3	C7	C8	C9	0.8°	0.5°
C7	N3	C11	H5	179.7°	180.0°
C8	C7	N3	C11	0.3°	0.3°
C7	C8	C5	C9	178.5°	179.5°
C7	C8	C5	N	179.2°	180.0°
C7	C8	C9	C10	0.6°	0.5°
C7	C8	C9	H11	179.4°	179.5°
N3	C11	C10	H5	180.0°	179.9°
N3	C11	C10	C9	0.5°	0.1°
N3	C11	C10	H4	179.5°	179.8°
C8	C5	N	C12	140.9°	94.1°
C8	C5	N	C4	38.2°	86.2°
C5	C8	C9	C10	179.1°	180.0°
C5	C8	C9	H11	0.9°	0.1°
N	C5	C8	C9	2.3°	0.5°
C5	N	C12	C4	179.1°	179.7°
C5	N	C12	C14	132.6°	138.3°
C5	N	C4	C3	33.4°	29.2°
C5	N	C4	C13	144.5°	150.8°
C5	N	C12	H6	107.4°	18.4°
C5	N	C12	H7	12.6°	101.8°
C11	C10	C9	C8	0.0°	0.3°
C11	C10	C9	H4	180.0°	179.7°
C11	C10	C9	H11	180.0°	179.7°
C8	C9	C10	H11	180.0°	179.9°
C8	C9	C10	H4	180.0°	179.9°
N	C12	C14	H6	120.0°	119.9°
N	C12	C14	H7	120.0°	119.9°
C12	N	C4	C3	147.5°	150.6°
C12	N	C4	C13	34.6°	29.4°
N	C12	C14	O1	157.1°	151.0°
N	C12	C14	N4	32.9°	29.0°
N	C12	H6	H7	120.1°	120.2°
C14	C12	N	C4	46.5°	42.0°
C12	C14	O1	N4	169.8°	180.0°
C12	C14	N4	C13	4.5°	2.4°
C14	C12	H6	H7	120.1°	120.2°
C12	C14	N4	H12	175.5°	177.6°
N	C4	C3	C13	177.9°	180.0°
N	C4	C3	C2	177.2°	179.8°
N	C4	C13	N4	2.6°	0.3°
N	C4	C13	C15	177.7°	179.7°
C4	N	C12	H6	73.5°	161.9°
C4	N	C12	H7	166.4°	77.9°
N	C4	C3	H10	2.9°	0.2°
C9	C10	C11	H5	179.5°	180.0°
C4	C3	C2	H10	180.0°	179.9°
C4	C3	C2	C1	1.4°	0.0°
C3	C4	C13	N4	179.6°	179.7°
C3	C4	C13	C15	0.1°	0.3°
C4	C3	C2	H9	178.6°	180.0°
C2	C3	C4	C13	0.7°	0.2°
C3	C2	C1	H9	180.0°	180.0°
C3	C2	C1	C15	1.5°	0.1°
C3	C2	C1	O	179.7°	179.9°
C4	C13	N4	C14	11.0°	14.0°
C4	C13	N4	C15	179.7°	180.0°
C4	C13	C15	C1	0.2°	0.2°
C4	C13	C15	H8	179.8°	179.9°
C13	C4	C3	H10	179.3°	179.8°
C4	C13	N4	H12	169.0°	166.0°
O1	C14	N4	C13	173.5°	177.6°
O1	C14	C12	H6	82.9°	31.1°
O1	C14	C12	H7	37.1°	89.2°
O1	C14	N4	H12	6.5°	2.4°
C14	N4	C13	H12	180.0°	180.0°
C14	N4	C13	C15	168.7°	166.0°
N4	C14	C12	H6	87.0°	148.9°
N4	C14	C12	H7	152.9°	90.9°
C2	C1	C15	C13	0.9°	0.0°
C2	C1	C15	O	178.6°	180.0°
C2	C1	O	C	158.7°	0.0°
C2	C1	C15	H8	179.1°	179.9°
C1	C2	C3	H10	178.6°	180.0°
N4	C13	C15	C1	179.5°	179.8°
N4	C13	C15	H8	0.5°	0.2°
C13	C15	C1	H8	180.0°	179.9°
C13	C15	C1	O	179.5°	180.0°
C15	C13	N4	H12	11.3°	14.0°
C15	C1	O	C	22.6°	180.0°
C15	C1	C2	H9	178.5°	179.9°
C1	O	C	H1	180.0°	180.0°
C1	O	C	H2	60.0°	60.0°
C1	O	C	H3	60.0°	60.0°
O	C1	C15	H8	0.5°	0.1°
O	C1	C2	H9	0.3°	0.1°
O	C	H1	H2	120.0°	120.0°
O	C	H1	H3	120.0°	120.0°
O	C	H2	H3	120.0°	120.1°
H1	C	H2	H3	120.0°	120.0°
H4	C10	C11	H5	0.5°	0.3°
H4	C10	C9	H11	0.0°	0.0°
H9	C2	C3	H10	1.4°	0.0°

Release date:	2019-08-21
Definition date:	2018-08-20
Last modified:	2019-08-16
Release status:	REL
Processing site:	RCSB
Derived from:	6EG5