FTJ

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
N2	C8	doub	1.31Å	1.34Å	Aromatic
N2	C1	sing	1.34Å	1.35Å	Aromatic
C8	C7	sing	1.40Å	1.41Å	Aromatic
C2	C1	doub	1.40Å	1.40Å	Aromatic
C2	C3	sing	1.36Å	1.39Å	Aromatic
C1	C6	sing	1.42Å	1.40Å	Aromatic
C7	O1	sing	1.36Å	1.33Å
C7	N1	doub	1.32Å	1.34Å	Aromatic
O1	C9	sing	1.36Å	1.36Å
CL1	C3	sing	1.74Å	1.80Å
C14	C9	doub	1.39Å	1.41Å	Aromatic
C14	C13	sing	1.38Å	1.38Å	Aromatic
C3	C4	doub	1.39Å	1.38Å	Aromatic
C6	N1	sing	1.34Å	1.35Å	Aromatic
C6	C5	doub	1.40Å	1.39Å	Aromatic
C9	C10	sing	1.39Å	1.40Å	Aromatic
C13	C12	doub	1.39Å	1.41Å	Aromatic
C4	C5	sing	1.36Å	1.39Å	Aromatic
C10	C11	doub	1.38Å	1.38Å	Aromatic
O3	C16	doub	1.21Å	1.28Å
C12	C11	sing	1.39Å	1.40Å	Aromatic
C12	O2	sing	1.36Å	1.39Å
C16	C15	sing	1.51Å	1.53Å
C16	O4	sing	1.34Å	1.26Å
C15	O2	sing	1.43Å	1.46Å
C15	C17	sing	1.53Å	1.54Å
O4	H1	sing	0.97Å	0.95Å
C4	H2	sing	1.08Å	1.08Å
C2	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C10	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C14	H8	sing	1.08Å	1.08Å
C13	H9	sing	1.08Å	1.08Å
C15	H10	sing	1.09Å	1.10Å
C17	H11	sing	1.09Å	1.10Å
C17	H12	sing	1.09Å	1.10Å
C17	H13	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C8	N2	C1	120.1°	119.8°
N2	C8	C7	117.1°	120.6°
N2	C8	H5	121.5°	119.7°
N2	C1	C2	119.4°	121.0°
N2	C1	C6	121.1°	119.6°
C8	C7	O1	116.2°	119.7°
C8	C7	N1	124.6°	120.6°
C7	C8	H5	121.4°	119.7°
C1	C2	C3	119.7°	119.7°
C2	C1	C6	119.5°	119.4°
C1	C2	H3	120.1°	120.2°
C2	C3	CL1	120.1°	119.5°
C2	C3	C4	120.6°	120.9°
C3	C2	H3	120.2°	120.1°
C1	C6	N1	120.3°	119.6°
C1	C6	C5	120.4°	119.3°
O1	C7	N1	119.2°	119.7°
C7	O1	C9	129.4°	118.0°
C7	N1	C6	116.7°	119.7°
O1	C9	C14	116.7°	120.0°
O1	C9	C10	119.0°	120.0°
CL1	C3	C4	119.3°	119.5°
C9	C14	C13	118.0°	120.0°
C14	C9	C10	123.9°	120.0°
C9	C14	H8	121.0°	120.0°
C14	C13	C12	118.8°	120.0°
C13	C14	H8	121.0°	120.0°
C14	C13	H9	120.6°	120.0°
C3	C4	C5	120.4°	120.9°
C3	C4	H2	119.8°	119.6°
N1	C6	C5	119.3°	121.0°
C6	C5	C4	119.4°	119.7°
C6	C5	H4	120.3°	120.1°
C9	C10	C11	117.5°	120.0°
C9	C10	H6	121.3°	120.0°
C13	C12	C11	122.3°	120.0°
C13	C12	O2	117.9°	120.0°
C12	C13	H9	120.6°	120.0°
C5	C4	H2	119.8°	119.5°
C4	C5	H4	120.3°	120.1°
C10	C11	C12	119.4°	120.0°
C11	C10	H6	121.2°	120.0°
C10	C11	H7	120.3°	120.0°
O3	C16	C15	120.7°	120.0°
O3	C16	O4	122.2°	120.0°
C11	C12	O2	119.8°	120.0°
C12	C11	H7	120.3°	120.0°
C12	O2	C15	117.7°	117.0°
C15	C16	O4	117.0°	120.0°
C16	C15	O2	111.1°	109.4°
C16	C15	C17	111.5°	109.4°
C16	C15	H10	107.3°	109.5°
C16	O4	H1	109.5°	117.0°
O2	C15	C17	111.5°	109.5°
O2	C15	H10	108.1°	109.5°
C17	C15	H10	107.1°	109.5°
C15	C17	H11	109.5°	109.5°
C15	C17	H12	109.5°	109.5°
C15	C17	H13	109.5°	109.5°
H11	C17	H12	109.5°	109.5°
H11	C17	H13	109.5°	109.4°
H12	C17	H13	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
N2	C8	C7	H5	180.0°	179.9°
C8	N2	C1	C2	179.2°	180.0°
C8	N2	C1	C6	1.1°	0.0°
N2	C8	C7	O1	179.3°	180.0°
N2	C8	C7	N1	2.1°	0.0°
C1	N2	C8	C7	1.8°	0.0°
N2	C1	C2	C6	179.7°	180.0°
N2	C1	C2	C3	179.7°	180.0°
N2	C1	C6	N1	0.5°	0.0°
N2	C1	C6	C5	180.0°	180.0°
N2	C1	C2	H3	0.3°	0.0°
C1	N2	C8	H5	178.2°	179.9°
C8	C7	O1	N1	178.7°	180.0°
C8	C7	O1	C9	155.8°	175.0°
C8	C7	N1	C6	1.4°	0.0°
C1	C2	C3	H3	180.0°	180.0°
C1	C2	C3	CL1	178.9°	180.0°
C1	C2	C3	C4	0.4°	0.0°
C2	C1	C6	N1	179.9°	180.0°
C2	C1	C6	C5	0.3°	0.0°
C3	C2	C1	C6	0.6°	0.0°
C2	C3	CL1	C4	179.3°	180.0°
C2	C3	C4	C5	0.0°	0.0°
C2	C3	C4	H2	180.0°	179.8°
C1	C6	N1	C7	0.6°	0.0°
C1	C6	N1	C5	179.5°	180.0°
C1	C6	C5	C4	0.1°	0.0°
C6	C1	C2	H3	179.4°	180.0°
C1	C6	C5	H4	179.9°	179.7°
C7	O1	C9	C14	99.9°	104.8°
O1	C7	N1	C6	180.0°	180.0°
C7	O1	C9	C10	87.4°	75.4°
O1	C7	C8	H5	0.7°	0.1°
N1	C7	O1	C9	25.5°	5.0°
C7	N1	C6	C5	179.9°	180.0°
N1	C7	C8	H5	177.9°	179.9°
O1	C9	C14	C10	172.4°	179.7°
O1	C9	C14	C13	176.3°	180.0°
O1	C9	C10	C11	176.0°	179.9°
O1	C9	C10	H6	3.9°	0.0°
O1	C9	C14	H8	3.7°	0.0°
CL1	C3	C4	C5	179.4°	180.0°
CL1	C3	C4	H2	0.6°	0.2°
CL1	C3	C2	H3	1.1°	0.0°
C9	C14	C13	H8	180.0°	180.0°
C9	C14	C13	C12	1.7°	0.1°
C14	C9	C10	C11	3.8°	0.2°
C14	C9	C10	H6	176.1°	179.7°
C9	C14	C13	H9	178.3°	179.9°
C13	C14	C9	C10	3.9°	0.3°
C14	C13	C12	H9	180.0°	180.0°
C14	C13	C12	C11	0.4°	0.2°
C14	C13	C12	O2	179.1°	180.0°
C3	C4	C5	C6	0.3°	0.0°
C3	C4	C5	H2	180.0°	179.8°
C4	C3	C2	H3	179.6°	180.0°
C3	C4	C5	H4	179.7°	179.7°
N1	C6	C5	C4	179.4°	180.0°
N1	C6	C5	H4	0.6°	0.3°
C6	C5	C4	H4	180.0°	179.7°
C6	C5	C4	H2	179.7°	179.8°
C9	C10	C11	H6	180.0°	179.9°
C9	C10	C11	C12	1.6°	0.1°
C9	C10	C11	H7	178.4°	180.0°
C10	C9	C14	H8	176.0°	179.7°
C13	C12	C11	C10	0.4°	0.3°
C13	C12	C11	O2	178.7°	179.8°
C13	C12	O2	C15	43.4°	4.0°
C13	C12	C11	H7	179.6°	179.7°
C12	C13	C14	H8	178.3°	180.0°
C10	C11	C12	H7	180.0°	180.0°
C10	C11	C12	O2	179.2°	179.9°
O3	C16	C15	O4	179.0°	179.9°
O3	C16	C15	O2	59.8°	5.0°
O3	C16	C15	C17	175.2°	115.0°
O3	C16	O4	H1	0.0°	0.0°
O3	C16	C15	H10	58.1°	124.9°
C11	C12	O2	C15	135.4°	175.8°
C12	C11	C10	H6	178.4°	180.0°
C11	C12	C13	H9	179.7°	179.8°
C12	O2	C15	C16	111.1°	156.9°
C12	O2	C15	C17	123.9°	83.1°
O2	C12	C11	H7	0.8°	0.1°
O2	C12	C13	H9	0.9°	0.0°
C12	O2	C15	H10	6.3°	36.9°
C16	C15	O2	C17	125.0°	120.0°
C16	C15	O2	H10	117.5°	120.0°
C16	C15	C17	H10	117.1°	120.0°
C15	C16	O4	H1	179.0°	180.0°
C16	C15	C17	H11	180.0°	180.0°
C16	C15	C17	H12	60.0°	60.0°
C16	C15	C17	H13	60.0°	60.0°
O4	C16	C15	O2	119.2°	175.0°
O4	C16	C15	C17	5.8°	65.0°
O4	C16	C15	H10	122.9°	55.0°
O2	C15	C17	H10	118.1°	120.0°
O2	C15	C17	H11	55.2°	60.0°
O2	C15	C17	H12	175.2°	180.0°
O2	C15	C17	H13	64.8°	60.0°
C15	C17	H11	H12	120.0°	120.0°
C15	C17	H11	H13	120.0°	120.0°
C15	C17	H12	H13	120.0°	120.0°
H2	C4	C5	H4	0.3°	0.1°
H6	C10	C11	H7	1.6°	0.0°
H8	C14	C13	H9	1.8°	0.0°
H10	C15	C17	H11	62.9°	60.0°
H10	C15	C17	H12	57.1°	60.0°
H10	C15	C17	H13	177.1°	180.0°
H11	C17	H12	H13	120.0°	120.0°

Release date:	2018-08-15
Definition date:	2018-04-17
Last modified:	2018-08-10
Release status:	REL
Processing site:	RCSB
Derived from:	6D3M