DJC

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C39	C38	doub	1.38Å	1.38Å	Aromatic
C39	C40	sing	1.39Å	1.36Å	Aromatic
C38	C37	sing	1.38Å	1.39Å	Aromatic
F3	C42	sing	1.40Å	1.32Å
F	C40	sing	1.35Å	1.35Å
C40	C41	doub	1.38Å	1.37Å	Aromatic
F2	C42	sing	1.40Å	1.32Å
C37	C42	sing	1.51Å	1.50Å
C37	C36	doub	1.39Å	1.41Å	Aromatic
C42	F1	sing	1.40Å	1.32Å
C41	C36	sing	1.39Å	1.39Å	Aromatic
C36	C33	sing	1.48Å	1.49Å
C34	C33	doub	1.39Å	1.39Å	Aromatic
C34	C35	sing	1.38Å	1.38Å	Aromatic
C33	C32	sing	1.39Å	1.40Å	Aromatic
C35	C30	doub	1.38Å	1.39Å	Aromatic
C32	C31	doub	1.38Å	1.39Å	Aromatic
C30	C31	sing	1.38Å	1.39Å	Aromatic
C30	C29	sing	1.51Å	1.51Å
C29	C28	sing	1.53Å	1.52Å
C28	C27	sing	1.51Å	1.51Å
C27	O15	doub	1.21Å	1.22Å
C27	H1	sing	1.08Å	1.08Å
C28	H2	sing	1.09Å	1.10Å
C28	H3	sing	1.09Å	1.10Å
C29	H4	sing	1.09Å	1.10Å
C29	H5	sing	1.09Å	1.10Å
C31	H6	sing	1.08Å	1.08Å
C32	H7	sing	1.08Å	1.08Å
C34	H8	sing	1.08Å	1.08Å
C35	H9	sing	1.08Å	1.08Å
C38	H10	sing	1.08Å	1.08Å
C39	H11	sing	1.08Å	1.08Å
C41	H12	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C38	C39	C40	118.1°	120.1°
C39	C38	C37	121.0°	120.2°
C39	C38	H10	119.5°	119.9°
C38	C39	H11	120.9°	119.9°
C39	C40	F	118.3°	119.9°
C39	C40	C41	123.3°	120.1°
C40	C39	H11	120.9°	119.9°
C38	C37	C42	118.6°	120.0°
C38	C37	C36	119.8°	119.9°
C37	C38	H10	119.5°	119.9°
F3	C42	F2	106.5°	109.5°
F3	C42	C37	112.2°	109.4°
F3	C42	F1	106.1°	109.5°
F	C40	C41	118.3°	120.0°
C40	C41	C36	119.2°	119.9°
C40	C41	H12	120.4°	120.1°
F2	C42	C37	112.6°	109.4°
F2	C42	F1	106.1°	109.5°
C42	C37	C36	121.5°	120.0°
C37	C42	F1	112.9°	109.5°
C37	C36	C41	118.5°	119.8°
C37	C36	C33	124.2°	120.1°
C41	C36	C33	117.1°	120.1°
C36	C41	H12	120.4°	120.1°
C36	C33	C34	120.4°	120.1°
C36	C33	C32	121.8°	120.1°
C33	C34	C35	121.2°	119.9°
C34	C33	C32	117.6°	119.7°
C33	C34	H8	119.4°	120.0°
C34	C35	C30	121.0°	120.1°
C35	C34	H8	119.4°	120.1°
C34	C35	H9	119.5°	119.9°
C33	C32	C31	121.0°	119.9°
C33	C32	H7	119.5°	120.0°
C35	C30	C31	118.2°	120.2°
C35	C30	C29	119.9°	119.9°
C30	C35	H9	119.5°	119.9°
C32	C31	C30	120.8°	120.1°
C32	C31	H6	119.6°	120.0°
C31	C32	H7	119.5°	120.0°
C31	C30	C29	121.4°	119.9°
C30	C31	H6	119.6°	119.9°
C30	C29	C28	116.4°	109.5°
C30	C29	H4	107.7°	109.5°
C30	C29	H5	107.7°	109.5°
C29	C28	C27	110.8°	109.5°
C29	C28	H2	109.1°	109.5°
C29	C28	H3	109.2°	109.4°
C28	C29	H4	107.7°	109.5°
C28	C29	H5	107.7°	109.4°
C28	C27	O15	123.2°	120.0°
C28	C27	H1	118.4°	120.0°
C27	C28	H2	109.2°	109.5°
C27	C28	H3	109.1°	109.5°
O15	C27	H1	118.4°	120.0°
H2	C28	H3	109.5°	109.5°
H4	C29	H5	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C38	C39	C40	H11	180.0°	179.9°
C39	C38	C37	H10	180.0°	179.9°
C38	C39	C40	F	176.8°	180.0°
C38	C39	C40	C41	1.1°	0.3°
C39	C38	C37	C42	176.6°	180.0°
C39	C38	C37	C36	0.8°	0.0°
C40	C39	C38	C37	0.2°	0.0°
C39	C40	F	C41	178.0°	179.7°
C39	C40	C41	C36	1.6°	0.6°
C40	C39	C38	H10	179.9°	179.9°
C39	C40	C41	H12	178.4°	180.0°
C38	C37	C42	F3	5.2°	126.6°
C38	C37	C42	F2	125.3°	113.4°
C38	C37	C42	C36	177.3°	180.0°
C38	C37	C42	F1	114.6°	6.6°
C38	C37	C36	C41	0.2°	0.3°
C38	C37	C36	C33	174.9°	180.0°
C37	C38	C39	H11	179.8°	180.0°
F3	C42	F2	C37	123.4°	120.0°
F3	C42	F2	F1	112.7°	120.0°
F3	C42	C37	F1	119.8°	120.0°
F3	C42	C37	C36	172.1°	53.3°
F	C40	C41	C36	176.3°	179.6°
F	C40	C39	H11	3.2°	0.1°
F	C40	C41	H12	3.7°	0.3°
C40	C41	C36	C37	0.9°	0.6°
C40	C41	C36	H12	180.0°	179.4°
C40	C41	C36	C33	174.2°	179.7°
C41	C40	C39	H11	179.0°	179.7°
F2	C42	C37	F1	120.0°	120.0°
F2	C42	C37	C36	52.0°	66.6°
C42	C37	C36	C41	177.0°	179.7°
C42	C37	C36	C33	2.4°	0.0°
C42	C37	C38	H10	3.4°	0.1°
C36	C37	C42	F1	68.1°	173.4°
C37	C36	C41	C33	175.0°	179.7°
C37	C36	C33	C34	104.2°	58.5°
C37	C36	C33	C32	69.3°	121.5°
C36	C37	C38	H10	179.2°	179.9°
C37	C36	C41	H12	179.1°	180.0°
C41	C36	C33	C34	70.5°	121.8°
C41	C36	C33	C32	115.9°	58.2°
C36	C33	C34	C32	173.8°	180.0°
C36	C33	C34	C35	169.8°	179.8°
C36	C33	C32	C31	169.8°	180.0°
C36	C33	C32	H7	10.2°	0.0°
C36	C33	C34	H8	10.2°	0.1°
C33	C36	C41	H12	5.8°	0.3°
C33	C34	C35	H8	180.0°	179.9°
C33	C34	C35	C30	0.3°	0.4°
C34	C33	C32	C31	3.9°	0.0°
C34	C33	C32	H7	176.1°	180.0°
C33	C34	C35	H9	179.7°	179.9°
C35	C34	C33	C32	4.0°	0.2°
C34	C35	C30	H9	180.0°	179.7°
C34	C35	C30	C31	4.6°	0.5°
C34	C35	C30	C29	167.5°	179.8°
C33	C32	C31	H7	180.0°	180.0°
C33	C32	C31	C30	0.4°	0.1°
C33	C32	C31	H6	179.6°	180.0°
C32	C33	C34	H8	176.0°	179.9°
C35	C30	C31	C32	4.7°	0.3°
C35	C30	C31	C29	172.0°	179.7°
C35	C30	C29	C28	143.7°	90.2°
C35	C30	C29	H4	95.3°	149.8°
C35	C30	C29	H5	22.7°	29.7°
C35	C30	C31	H6	175.3°	179.8°
C30	C35	C34	H8	179.7°	179.7°
C32	C31	C30	H6	180.0°	179.9°
C32	C31	C30	C29	167.3°	180.0°
C31	C30	C29	C28	28.1°	90.1°
C31	C30	C29	H4	92.9°	29.9°
C31	C30	C29	H5	149.1°	150.0°
C30	C31	C32	H7	179.6°	180.0°
C31	C30	C35	H9	175.3°	179.9°
C30	C29	C28	H4	121.0°	120.0°
C30	C29	C28	H5	121.0°	120.0°
C30	C29	C28	C27	140.1°	180.0°
C30	C29	C28	H2	99.7°	60.0°
C30	C29	C28	H3	19.9°	60.0°
C30	C29	H4	H5	116.8°	120.0°
C29	C30	C31	H6	12.7°	0.1°
C29	C30	C35	H9	12.6°	0.2°
C29	C28	C27	H2	120.2°	120.0°
C29	C28	C27	H3	120.2°	120.0°
C29	C28	C27	O15	166.2°	125.0°
C29	C28	C27	H1	13.9°	55.3°
C29	C28	H2	H3	119.4°	120.0°
C28	C29	H4	H5	116.8°	120.0°
C28	C27	O15	H1	180.0°	179.8°
C27	C28	H2	H3	119.4°	120.0°
C27	C28	C29	H4	19.0°	60.0°
C27	C28	C29	H5	98.9°	60.0°
O15	C27	C28	H2	46.0°	115.1°
O15	C27	C28	H3	73.6°	5.0°
H1	C27	C28	H2	134.1°	64.7°
H1	C27	C28	H3	106.3°	175.3°
H2	C28	C29	H4	139.3°	180.0°
H2	C28	C29	H5	21.3°	60.0°
H3	C28	C29	H4	101.2°	60.0°
H3	C28	C29	H5	140.8°	NaN°
H6	C31	C32	H7	0.4°	0.1°
H8	C34	C35	H9	0.3°	0.0°
H10	C38	C39	H11	0.2°	0.1°

Release date:	2020-03-25
Definition date:	2019-07-31
Last modified:	2020-03-20
Release status:	REL
Processing site:	PDBJ
Derived from:	6KGR