OTX

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F19	C17	sing	1.40Å	1.36Å
C15	C14	sing	1.53Å	1.52Å
C15	O16	sing	1.43Å	1.42Å
C14	C12	sing	1.53Å	1.51Å
O16	C17	sing	1.43Å	1.42Å
C17	F18	sing	1.40Å	1.35Å
C21	C22	doub	1.38Å	1.40Å	Aromatic
C21	C20	sing	1.38Å	1.39Å	Aromatic
C22	C23	sing	1.40Å	1.39Å	Aromatic
C12	C20	sing	1.51Å	1.50Å
C12	N10	sing	1.46Å	1.44Å
C20	N25	doub	1.32Å	1.34Å	Aromatic
F29	C28	sing	1.35Å	1.34Å
C23	C27	sing	1.48Å	1.47Å
C23	C24	doub	1.39Å	1.39Å	Aromatic
N9	N10	sing	1.40Å	1.34Å	Aromatic
N9	C8	doub	1.31Å	1.34Å	Aromatic
C28	C27	doub	1.39Å	1.39Å	Aromatic
C28	C30	sing	1.38Å	1.40Å	Aromatic
C36	C37	doub	1.36Å	1.37Å	Aromatic
C36	N35	sing	1.36Å	1.36Å	Aromatic
CL31	C30	sing	1.74Å	1.72Å
C27	C34	sing	1.40Å	1.39Å	Aromatic
N10	C11	sing	1.35Å	1.37Å	Aromatic
C30	C32	doub	1.38Å	1.39Å	Aromatic
CL38	C37	sing	1.74Å	1.70Å
C34	N35	sing	1.40Å	1.38Å
C34	C33	doub	1.39Å	1.40Å	Aromatic
N25	C24	sing	1.32Å	1.35Å	Aromatic
N25	O26	sing	1.42Å	1.26Å
C37	N39	sing	1.34Å	1.36Å	Aromatic
C32	C33	sing	1.38Å	1.39Å	Aromatic
N35	N40	sing	1.29Å	1.34Å	Aromatic
C8	C7	sing	1.41Å	1.41Å	Aromatic
C11	C7	doub	1.37Å	1.38Å	Aromatic
N39	N40	doub	1.29Å	1.33Å	Aromatic
C7	C6	sing	1.48Å	1.46Å
C1	N2	sing	1.47Å	1.45Å
C6	N2	sing	1.37Å	1.36Å	Aromatic
C6	C5	doub	1.36Å	1.37Å	Aromatic
N2	N3	sing	1.40Å	1.35Å	Aromatic
C5	N4	sing	1.33Å	1.37Å	Aromatic
N3	N4	doub	1.29Å	1.33Å	Aromatic
C22	H1	sing	1.08Å	1.08Å
C33	H2	sing	1.08Å	1.08Å
C32	H3	sing	1.08Å	1.08Å
C21	H4	sing	1.08Å	1.08Å
C8	H5	sing	1.08Å	1.08Å
C5	H6	sing	1.08Å	1.08Å
C11	H7	sing	1.08Å	1.08Å
C36	H8	sing	1.08Å	1.08Å
C24	H9	sing	1.08Å	1.08Å
C1	H10	sing	1.09Å	1.10Å
C1	H11	sing	1.09Å	1.10Å
C1	H12	sing	1.09Å	1.10Å
C14	H13	sing	1.09Å	1.10Å
C14	H14	sing	1.09Å	1.10Å
C15	H15	sing	1.09Å	1.10Å
C15	H16	sing	1.09Å	1.10Å
C12	H17	sing	1.09Å	1.10Å
C17	H18	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F19	C17	O16	108.4°	109.5°
F19	C17	F18	107.5°	109.5°
F19	C17	H18	111.7°	109.5°
C14	C15	O16	106.7°	109.5°
C15	C14	C12	110.2°	109.5°
C15	C14	H13	109.3°	109.5°
C15	C14	H14	109.3°	109.5°
C14	C15	H15	110.1°	109.4°
C14	C15	H16	110.2°	109.5°
C15	O16	C17	113.2°	114.0°
O16	C15	H15	110.2°	109.5°
O16	C15	H16	110.2°	109.5°
C14	C12	C20	112.5°	109.5°
C14	C12	N10	109.2°	109.5°
C12	C14	H13	109.3°	109.5°
C12	C14	H14	109.3°	109.4°
C14	C12	H17	106.0°	109.5°
O16	C17	F18	106.1°	109.5°
O16	C17	H18	110.9°	109.5°
F18	C17	H18	111.9°	109.5°
C22	C21	C20	119.6°	119.3°
C21	C22	C23	120.3°	118.4°
C21	C22	H1	119.9°	120.8°
C22	C21	H4	120.2°	120.4°
C21	C20	C12	124.2°	119.5°
C21	C20	N25	119.6°	121.0°
C20	C21	H4	120.2°	120.3°
C22	C23	C27	122.0°	120.5°
C22	C23	C24	117.0°	118.9°
C23	C22	H1	119.8°	120.9°
C20	C12	N10	115.5°	109.5°
C12	C20	N25	116.2°	119.5°
C20	C12	H17	106.1°	109.4°
C12	N10	N9	118.7°	125.9°
C12	N10	C11	126.2°	125.8°
N10	C12	H17	106.8°	109.5°
C20	N25	C24	121.4°	121.8°
C20	N25	O26	119.1°	119.1°
F29	C28	C27	119.3°	120.1°
F29	C28	C30	119.3°	120.1°
C27	C23	C24	120.9°	120.5°
C23	C27	C28	118.1°	120.2°
C23	C27	C34	124.1°	120.1°
C23	C24	N25	122.1°	120.6°
C23	C24	H9	118.9°	119.7°
N10	N9	C8	102.5°	108.5°
N9	N10	C11	115.1°	108.3°
N9	C8	C7	112.7°	108.1°
N9	C8	H5	123.6°	125.9°
C27	C28	C30	121.4°	119.9°
C28	C27	C34	117.8°	119.7°
C28	C30	CL31	119.8°	119.9°
C28	C30	C32	120.6°	120.2°
C37	C36	N35	103.2°	106.0°
C36	C37	CL38	127.9°	126.7°
C36	C37	N39	109.8°	106.5°
C37	C36	H8	128.4°	127.0°
C36	N35	C34	127.4°	125.9°
C36	N35	N40	112.1°	108.2°
N35	C36	H8	128.4°	127.0°
CL31	C30	C32	119.6°	119.9°
C27	C34	N35	120.8°	120.1°
C27	C34	C33	121.1°	119.8°
N10	C11	C7	104.5°	107.6°
N10	C11	H7	127.8°	126.2°
C30	C32	C33	118.3°	120.4°
C30	C32	H3	120.9°	119.8°
CL38	C37	N39	122.4°	126.7°
N35	C34	C33	118.1°	120.1°
C34	N35	N40	120.4°	125.9°
C34	C33	C32	120.8°	120.1°
C34	C33	H2	119.6°	119.9°
C24	N25	O26	119.5°	119.1°
N25	C24	H9	119.0°	119.7°
C37	N39	N40	108.2°	109.0°
C32	C33	H2	119.6°	120.0°
C33	C32	H3	120.8°	119.8°
N35	N40	N39	106.8°	110.3°
C8	C7	C11	105.2°	107.5°
C8	C7	C6	128.0°	126.3°
C7	C8	H5	123.6°	125.9°
C11	C7	C6	126.8°	126.2°
C7	C11	H7	127.8°	126.2°
C7	C6	N2	128.6°	126.7°
C7	C6	C5	128.1°	126.8°
C1	N2	C6	126.4°	126.9°
C1	N2	N3	121.1°	126.8°
N2	C1	H10	109.5°	109.4°
N2	C1	H11	109.5°	109.5°
N2	C1	H12	109.5°	109.5°
N2	C6	C5	103.3°	106.5°
C6	N2	N3	112.4°	106.2°
C6	C5	N4	109.4°	108.8°
C6	C5	H6	125.3°	125.6°
N2	N3	N4	106.4°	108.3°
C5	N4	N3	108.4°	110.1°
N4	C5	H6	125.3°	125.6°
H10	C1	H11	109.5°	109.5°
H10	C1	H12	109.5°	109.5°
H11	C1	H12	109.5°	109.5°
H13	C14	H14	109.5°	109.5°
H15	C15	H16	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F19	C17	O16	C15	64.4°	60.0°
F19	C17	O16	F18	115.3°	120.0°
F19	C17	O16	H18	123.0°	120.0°
F19	C17	F18	H18	123.0°	120.0°
C14	C15	O16	H15	119.5°	120.0°
C14	C15	O16	H16	119.6°	120.1°
C15	C14	C12	H13	120.1°	120.0°
C15	C14	C12	H14	120.1°	120.0°
C14	C15	O16	C17	173.3°	180.0°
C15	C14	C12	C20	176.8°	175.0°
C15	C14	C12	N10	53.5°	65.0°
C15	C14	H13	H14	119.7°	120.0°
C14	C15	H15	H16	121.3°	120.0°
C15	C14	C12	H17	61.2°	55.0°
O16	C15	C14	C12	55.0°	180.0°
C15	O16	C17	F18	50.9°	60.0°
O16	C15	C14	H13	175.1°	60.0°
O16	C15	C14	H14	65.1°	60.1°
O16	C15	H15	H16	121.3°	120.0°
C15	O16	C17	H18	172.6°	180.0°
C14	C12	C20	C21	20.5°	35.8°
C14	C12	C20	N10	126.4°	120.0°
C14	C12	C20	H17	115.6°	120.0°
C14	C12	N10	H17	114.2°	120.0°
C14	C12	C20	N25	158.0°	144.3°
C14	C12	N10	N9	62.2°	144.0°
C14	C12	N10	C11	116.4°	36.2°
C12	C14	H13	H14	119.6°	120.0°
C12	C14	C15	H15	174.6°	60.0°
C12	C14	C15	H16	64.6°	59.9°
O16	C17	F18	H18	121.1°	120.0°
C17	O16	C15	H15	67.1°	60.0°
C17	O16	C15	H16	53.8°	59.9°
C22	C21	C20	H4	180.0°	180.0°
C21	C22	C23	H1	180.0°	179.8°
C22	C21	C20	C12	178.8°	179.9°
C22	C21	C20	N25	0.4°	0.0°
C21	C22	C23	C27	177.8°	179.7°
C21	C22	C23	C24	0.5°	0.2°
C20	C21	C22	C23	0.6°	0.1°
C21	C20	C12	N25	178.5°	179.9°
C21	C20	C12	N10	105.8°	84.2°
C21	C20	N25	C24	0.2°	0.3°
C21	C20	N25	O26	179.2°	180.0°
C20	C21	C22	H1	179.4°	179.7°
C21	C20	C12	H17	136.1°	155.7°
C22	C23	C27	C24	178.3°	179.9°
C22	C23	C27	C28	108.8°	65.0°
C22	C23	C27	C34	70.8°	115.0°
C22	C23	C24	N25	0.3°	0.5°
C23	C22	C21	H4	179.4°	180.0°
C22	C23	C24	H9	179.7°	180.0°
C20	C12	N10	H17	117.7°	120.0°
C20	C12	N10	N9	65.9°	96.0°
C20	C12	N10	C11	115.6°	83.8°
C12	C20	N25	C24	178.7°	179.7°
C12	C20	N25	O26	0.6°	0.1°
C12	C20	C21	H4	1.2°	0.0°
C20	C12	C14	H13	63.1°	65.0°
C20	C12	C14	H14	56.7°	55.0°
N10	C12	C20	N25	75.7°	95.7°
C12	N10	N9	C11	178.7°	179.8°
C12	N10	N9	C8	178.8°	180.0°
C12	N10	C11	C7	178.9°	179.8°
C12	N10	C11	H7	1.1°	0.1°
N10	C12	C14	H13	66.6°	55.0°
N10	C12	C14	H14	173.6°	175.0°
C20	N25	C24	C23	0.2°	0.6°
C20	N25	C24	O26	179.3°	179.6°
N25	C20	C21	H4	179.6°	180.0°
C20	N25	C24	H9	179.9°	180.0°
N25	C20	C12	H17	42.4°	24.3°
F29	C28	C27	C23	0.1°	0.1°
F29	C28	C27	C30	179.7°	179.6°
F29	C28	C30	CL31	0.3°	0.3°
F29	C28	C27	C34	179.5°	179.9°
F29	C28	C30	C32	179.7°	179.9°
C23	C27	C28	C34	179.7°	180.0°
C23	C27	C28	C30	179.8°	179.7°
C23	C27	C34	N35	0.6°	0.0°
C23	C27	C34	C33	179.8°	180.0°
C27	C23	C24	N25	178.0°	179.4°
C27	C23	C22	H1	2.2°	0.1°
C27	C23	C24	H9	2.0°	0.0°
C24	C23	C27	C28	69.4°	115.0°
C24	C23	C27	C34	110.9°	65.0°
C23	C24	N25	H9	180.0°	179.5°
C23	C24	N25	O26	179.2°	179.8°
C24	C23	C22	H1	179.4°	180.0°
N10	N9	C8	C7	0.1°	0.0°
N9	N10	C11	C7	0.3°	0.4°
N10	N9	C8	H5	179.9°	179.7°
N9	N10	C11	H7	179.7°	180.0°
N9	N10	C12	H17	176.4°	24.0°
C8	N9	N10	C11	0.2°	0.2°
N9	C8	C7	H5	180.0°	179.7°
N9	C8	C7	C11	0.3°	0.3°
N9	C8	C7	C6	179.0°	179.7°
C27	C28	C30	CL31	179.9°	180.0°
C27	C28	C30	C32	0.0°	0.3°
C28	C27	C34	N35	179.0°	180.0°
C28	C27	C34	C33	0.1°	0.0°
C28	C30	CL31	C32	180.0°	179.7°
C30	C28	C27	C34	0.1°	0.3°
C28	C30	C32	C33	0.3°	0.0°
C28	C30	C32	H3	179.7°	180.0°
C37	C36	N35	H8	180.0°	179.8°
C36	C37	CL38	N39	180.0°	179.9°
C37	C36	N35	C34	175.7°	180.0°
C37	C36	N35	N40	0.2°	0.1°
C36	C37	N39	N40	0.0°	0.0°
C36	N35	C34	C27	127.7°	180.0°
N35	C36	C37	CL38	179.9°	179.9°
C36	N35	C34	N40	175.6°	179.9°
C36	N35	C34	C33	51.5°	0.1°
N35	C36	C37	N39	0.1°	0.0°
C36	N35	N40	N39	0.2°	0.1°
CL31	C30	C32	C33	179.7°	179.7°
CL31	C30	C32	H3	0.3°	0.2°
C27	C34	N35	C33	179.2°	180.0°
C27	C34	C33	C32	0.1°	0.3°
C27	C34	N35	N40	56.7°	0.0°
C27	C34	C33	H2	179.9°	180.0°
N10	C11	C7	C8	0.4°	0.4°
N10	C11	C7	H7	180.0°	179.7°
N10	C11	C7	C6	179.0°	179.6°
C11	N10	C12	H17	2.1°	156.2°
C30	C32	C33	C34	0.3°	0.3°
C30	C32	C33	H3	180.0°	179.9°
C30	C32	C33	H2	179.7°	180.0°
CL38	C37	N39	N40	179.9°	180.0°
CL38	C37	C36	H8	0.1°	0.3°
N35	C34	C33	C32	179.3°	179.7°
C34	N35	N40	N39	176.0°	180.0°
N35	C34	C33	H2	0.7°	0.0°
C34	N35	C36	H8	4.3°	0.2°
C34	C33	C32	H2	180.0°	179.7°
C33	C34	N35	N40	124.1°	180.0°
C34	C33	C32	H3	179.7°	179.8°
O26	N25	C24	H9	0.8°	0.3°
C37	N39	N40	N35	0.1°	0.1°
N39	C37	C36	H8	179.9°	179.8°
N40	N35	C36	H8	179.8°	179.7°
C8	C7	C11	C6	179.3°	180.0°
C8	C7	C6	N2	156.2°	12.6°
C8	C7	C6	C5	24.0°	167.4°
C8	C7	C11	H7	179.7°	179.9°
C11	C7	C6	N2	24.6°	167.4°
C11	C7	C6	C5	155.2°	12.6°
C11	C7	C8	H5	179.7°	180.0°
C7	C6	N2	C1	0.6°	0.0°
C7	C6	N2	C5	179.9°	180.0°
C7	C6	N2	N3	179.8°	179.8°
C7	C6	C5	N4	179.7°	180.0°
C6	C7	C8	H5	1.0°	0.0°
C7	C6	C5	H6	0.3°	0.3°
C6	C7	C11	H7	1.0°	0.1°
C1	N2	C6	N3	179.2°	179.8°
C1	N2	C6	C5	179.3°	180.0°
C1	N2	N3	N4	179.2°	179.9°
N2	C1	H10	H11	120.0°	120.1°
N2	C1	H10	H12	120.0°	119.9°
N2	C1	H11	H12	120.0°	120.0°
N2	C6	C5	N4	0.2°	0.0°
C6	N2	N3	N4	0.1°	0.4°
N2	C6	C5	H6	179.9°	179.7°
C6	N2	C1	H10	179.1°	84.4°
C6	N2	C1	H11	59.1°	155.6°
C6	N2	C1	H12	60.9°	35.6°
C5	C6	N2	N3	0.1°	0.2°
C6	C5	N4	H6	180.0°	179.7°
C6	C5	N4	N3	0.2°	0.2°
N2	N3	N4	C5	0.2°	0.4°
N3	N2	C1	H10	0.0°	95.9°
N3	N2	C1	H11	120.0°	24.1°
N3	N2	C1	H12	120.0°	144.1°
N3	N4	C5	H6	179.8°	179.9°
H1	C22	C21	H4	0.6°	0.2°
H2	C33	C32	H3	0.3°	0.1°
H10	C1	H11	H12	120.0°	120.0°
H13	C14	C15	H15	65.3°	60.0°
H13	C14	C15	H16	55.5°	180.0°
H13	C14	C12	H17	178.7°	175.1°
H14	C14	C15	H15	54.5°	179.9°
H14	C14	C15	H16	175.3°	60.0°
H14	C14	C12	H17	58.9°	64.9°

Release date:	2022-08-03
Definition date:	2022-05-13
Last modified:	2022-07-29
Release status:	REL
Processing site:	RCSB
Derived from:	7V18