P31

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
F43	C40	sing	1.40Å	1.35Å
C40	F42	sing	1.40Å	1.36Å
C40	C35	sing	1.51Å	1.50Å
C40	F41	sing	1.40Å	1.36Å
C35	C36	doub	1.38Å	1.39Å	Aromatic
C35	N34	sing	1.32Å	1.35Å	Aromatic
C36	C38	sing	1.39Å	1.39Å	Aromatic
N34	C32	doub	1.32Å	1.35Å	Aromatic
C38	C29	doub	1.39Å	1.39Å	Aromatic
C32	C29	sing	1.38Å	1.39Å	Aromatic
C29	C26	sing	1.51Å	1.50Å
C26	N24	sing	1.46Å	1.45Å
N18	C16	doub	1.32Å	1.35Å	Aromatic
N18	C19	sing	1.32Å	1.36Å	Aromatic
C16	C15	sing	1.38Å	1.39Å	Aromatic
N24	C19	sing	1.39Å	1.39Å
C19	C20	doub	1.39Å	1.39Å	Aromatic
C15	C12	sing	1.51Å	1.50Å
C15	C22	doub	1.39Å	1.39Å	Aromatic
C12	C11	sing	1.51Å	1.50Å
C20	C22	sing	1.38Å	1.39Å	Aromatic
C11	C7	sing	1.46Å	1.43Å	Aromatic
C11	C30	doub	1.34Å	1.38Å	Aromatic
C5	C7	doub	1.40Å	1.40Å	Aromatic
C5	C1	sing	1.38Å	1.39Å	Aromatic
CL1	C1	sing	1.74Å	1.71Å
C7	C8	sing	1.41Å	1.39Å	Aromatic
C1	C2	doub	1.39Å	1.39Å	Aromatic
C30	N9	sing	1.37Å	1.37Å	Aromatic
C8	N9	sing	1.38Å	1.36Å	Aromatic
C8	N4	doub	1.33Å	1.34Å	Aromatic
C2	N4	sing	1.32Å	1.35Å	Aromatic
C2	H1	sing	1.08Å	1.08Å
C5	H2	sing	1.08Å	1.08Å
N9	H3	sing	0.97Å	1.00Å
C12	H4	sing	1.09Å	1.10Å
C12	H5	sing	1.09Å	1.10Å
C16	H6	sing	1.08Å	1.08Å
C20	H7	sing	1.08Å	1.08Å
C22	H8	sing	1.08Å	1.08Å
N24	H9	sing	0.97Å	1.00Å
C26	H10	sing	1.09Å	1.10Å
C26	H11	sing	1.09Å	1.10Å
C30	H12	sing	1.08Å	1.08Å
C32	H13	sing	1.08Å	1.08Å
C36	H14	sing	1.08Å	1.08Å
C38	H15	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
F43	C40	F42	104.7°	109.5°
F43	C40	C35	116.8°	109.5°
F43	C40	F41	104.7°	109.5°
F42	C40	C35	111.5°	109.5°
F42	C40	F41	106.6°	109.4°
C35	C40	F41	111.8°	109.5°
C40	C35	C36	121.3°	119.6°
C40	C35	N34	115.9°	119.6°
C36	C35	N34	122.9°	120.8°
C35	C36	C38	118.7°	119.1°
C35	C36	H14	120.7°	120.4°
C35	N34	C32	117.1°	121.7°
C36	C38	C29	119.6°	118.4°
C38	C36	H14	120.7°	120.4°
C36	C38	H15	120.2°	120.8°
N34	C32	C29	124.4°	120.8°
N34	C32	H13	117.8°	119.6°
C38	C29	C32	117.3°	119.2°
C38	C29	C26	122.7°	120.4°
C29	C38	H15	120.2°	120.8°
C32	C29	C26	120.0°	120.4°
C29	C32	H13	117.8°	119.6°
C29	C26	N24	106.2°	109.5°
C29	C26	H10	110.3°	109.4°
C29	C26	H11	110.3°	109.4°
C26	N24	C19	122.2°	120.0°
C26	N24	H9	106.2°	120.0°
N24	C26	H10	110.3°	109.5°
N24	C26	H11	110.3°	109.5°
C16	N18	C19	118.4°	121.6°
N18	C16	C15	124.2°	120.8°
N18	C16	H6	117.9°	119.6°
N18	C19	N24	121.8°	119.7°
N18	C19	C20	120.8°	120.6°
C16	C15	C12	121.9°	120.3°
C16	C15	C22	116.8°	119.3°
C15	C16	H6	117.9°	119.6°
N24	C19	C20	117.5°	119.7°
C19	N24	H9	106.2°	119.9°
C19	C20	C22	119.7°	119.1°
C19	C20	H7	120.1°	120.4°
C12	C15	C22	121.3°	120.3°
C15	C12	C11	106.0°	109.5°
C15	C12	H4	110.3°	109.5°
C15	C12	H5	110.3°	109.5°
C15	C22	C20	120.1°	118.5°
C15	C22	H8	120.0°	120.7°
C12	C11	C7	127.2°	126.6°
C12	C11	C30	126.8°	126.6°
C11	C12	H4	110.4°	109.5°
C11	C12	H5	110.3°	109.5°
C22	C20	H7	120.1°	120.4°
C20	C22	H8	119.9°	120.8°
C7	C11	C30	106.0°	106.8°
C11	C7	C5	135.0°	134.3°
C11	C7	C8	107.6°	106.3°
C11	C30	N9	109.0°	110.0°
C11	C30	H12	125.5°	125.0°
C7	C5	C1	117.0°	118.0°
C5	C7	C8	117.4°	119.4°
C7	C5	H2	121.5°	121.0°
C5	C1	CL1	118.6°	120.3°
C5	C1	C2	120.0°	119.4°
C1	C5	H2	121.5°	121.0°
CL1	C1	C2	121.4°	120.3°
C7	C8	N9	107.7°	106.9°
C7	C8	N4	127.7°	119.9°
C1	C2	N4	125.4°	121.5°
C1	C2	H1	117.3°	119.2°
C30	N9	C8	109.7°	110.0°
C30	N9	H3	125.1°	125.0°
N9	C30	H12	125.5°	125.0°
N9	C8	N4	124.7°	133.2°
C8	N9	H3	125.1°	125.0°
C8	N4	C2	112.5°	121.7°
N4	C2	H1	117.3°	119.2°
H4	C12	H5	109.5°	109.4°
H10	C26	H11	109.5°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
F43	C40	F42	C35	127.2°	120.0°
F43	C40	F42	F41	110.6°	120.0°
F43	C40	C35	F41	120.5°	120.0°
F43	C40	C35	C36	75.0°	150.0°
F43	C40	C35	N34	106.4°	30.3°
F42	C40	C35	F41	119.2°	120.0°
F42	C40	C35	C36	164.7°	90.0°
F42	C40	C35	N34	13.9°	89.7°
C40	C35	C36	N34	178.5°	179.7°
C40	C35	C36	C38	179.2°	180.0°
C40	C35	N34	C32	179.3°	179.8°
C40	C35	C36	H14	0.8°	0.3°
F41	C40	C35	C36	45.5°	30.0°
F41	C40	C35	N34	133.1°	150.3°
C35	C36	C38	H14	180.0°	179.7°
C36	C35	N34	C32	0.7°	0.1°
C35	C36	C38	C29	0.1°	0.5°
C35	C36	C38	H15	179.9°	180.0°
N34	C35	C36	C38	0.7°	0.3°
C35	N34	C32	C29	0.2°	0.1°
C35	N34	C32	H13	179.8°	180.0°
N34	C35	C36	H14	179.3°	180.0°
C36	C38	C29	H15	180.0°	179.4°
C36	C38	C29	C32	0.4°	0.6°
C36	C38	C29	C26	179.2°	179.7°
N34	C32	C29	C38	0.4°	0.3°
N34	C32	C29	H13	180.0°	180.0°
N34	C32	C29	C26	179.2°	179.9°
C38	C29	C32	C26	178.8°	179.8°
C38	C29	C26	N24	120.9°	90.3°
C38	C29	C26	H10	1.4°	149.7°
C38	C29	C26	H11	119.6°	29.8°
C38	C29	C32	H13	179.6°	179.7°
C29	C38	C36	H14	179.9°	179.7°
C32	C29	C26	N24	57.8°	90.0°
C32	C29	C26	H10	177.3°	30.1°
C32	C29	C26	H11	61.7°	150.0°
C32	C29	C38	H15	179.6°	180.0°
C29	C26	N24	H10	119.5°	120.0°
C29	C26	N24	H11	119.5°	120.0°
C29	C26	N24	C19	130.0°	180.0°
C29	C26	N24	H9	8.3°	0.0°
C29	C26	H10	H11	121.5°	119.9°
C26	C29	C32	H13	0.8°	0.0°
C26	C29	C38	H15	0.8°	0.3°
C26	N24	C19	N18	0.3°	180.0°
C26	N24	C19	H9	121.8°	180.0°
C26	N24	C19	C20	179.8°	0.0°
N24	C26	H10	H11	121.5°	120.0°
N18	C16	C15	H6	180.0°	179.9°
C16	N18	C19	N24	179.9°	180.0°
C16	N18	C19	C20	0.0°	0.0°
N18	C16	C15	C12	179.6°	180.0°
N18	C16	C15	C22	0.1°	0.3°
C19	N18	C16	C15	0.1°	0.0°
N18	C19	N24	C20	179.9°	180.0°
N18	C19	C20	C22	0.0°	0.3°
C19	N18	C16	H6	179.9°	179.9°
N18	C19	C20	H7	179.9°	180.0°
N18	C19	N24	H9	122.1°	0.0°
C16	C15	C12	C22	179.6°	179.7°
C16	C15	C12	C11	92.0°	89.7°
C16	C15	C22	C20	0.1°	0.6°
C16	C15	C12	H4	27.5°	150.3°
C16	C15	C12	H5	148.6°	30.3°
C16	C15	C22	H8	179.9°	179.7°
N24	C19	C20	C22	179.8°	179.7°
N24	C19	C20	H7	0.2°	0.1°
C19	N24	C26	H10	110.5°	60.0°
C19	N24	C26	H11	10.5°	60.0°
C19	C20	C22	C15	0.0°	0.5°
C19	C20	C22	H7	180.0°	179.8°
C19	C20	C22	H8	180.0°	179.7°
C20	C19	N24	H9	58.0°	180.0°
C15	C12	C11	H4	119.5°	120.0°
C15	C12	C11	H5	119.4°	120.0°
C12	C15	C22	C20	179.6°	179.7°
C15	C12	C11	C7	170.3°	85.0°
C15	C12	C11	C30	9.8°	94.9°
C15	C12	H4	H5	121.6°	120.0°
C12	C15	C16	H6	0.5°	0.1°
C12	C15	C22	H8	0.4°	0.0°
C22	C15	C12	C11	87.7°	90.0°
C15	C22	C20	H8	180.0°	179.8°
C22	C15	C12	H4	152.8°	30.0°
C22	C15	C12	H5	31.7°	150.0°
C22	C15	C16	H6	179.9°	179.8°
C15	C22	C20	H7	180.0°	179.7°
C12	C11	C7	C30	179.9°	179.9°
C12	C11	C7	C5	0.0°	0.0°
C12	C11	C7	C8	180.0°	180.0°
C12	C11	C30	N9	180.0°	179.9°
C11	C12	H4	H5	121.6°	120.0°
C12	C11	C30	H12	0.0°	0.1°
C11	C7	C5	C8	180.0°	180.0°
C11	C7	C5	C1	179.9°	180.0°
C7	C11	C30	N9	0.1°	0.0°
C11	C7	C8	N9	0.0°	0.0°
C11	C7	C8	N4	179.9°	180.0°
C11	C7	C5	H2	0.0°	0.1°
C7	C11	C12	H4	50.8°	155.0°
C7	C11	C12	H5	70.3°	35.1°
C7	C11	C30	H12	179.9°	180.0°
C30	C11	C7	C5	179.9°	180.0°
C30	C11	C7	C8	0.1°	0.0°
C11	C30	N9	H12	180.0°	180.0°
C11	C30	N9	C8	0.0°	0.0°
C11	C30	N9	H3	180.0°	180.0°
C30	C11	C12	H4	129.3°	25.1°
C30	C11	C12	H5	109.6°	145.0°
C7	C5	C1	H2	180.0°	179.9°
C7	C5	C1	CL1	179.8°	179.7°
C7	C5	C1	C2	0.2°	0.1°
C5	C7	C8	N9	179.9°	180.0°
C5	C7	C8	N4	0.1°	0.0°
C5	C1	CL1	C2	179.9°	179.7°
C1	C5	C7	C8	0.1°	0.1°
C5	C1	C2	N4	0.1°	0.0°
C5	C1	C2	H1	179.9°	180.0°
CL1	C1	C2	N4	179.9°	179.7°
CL1	C1	C2	H1	0.1°	0.2°
CL1	C1	C5	H2	0.2°	0.2°
C7	C8	N9	C30	0.0°	0.0°
C7	C8	N9	N4	179.9°	180.0°
C7	C8	N4	C2	0.1°	0.0°
C8	C7	C5	H2	179.9°	180.0°
C7	C8	N9	H3	180.0°	180.0°
C1	C2	N4	C8	0.1°	0.0°
C1	C2	N4	H1	180.0°	179.9°
C2	C1	C5	H2	179.9°	180.0°
C30	N9	C8	H3	180.0°	179.9°
C30	N9	C8	N4	179.9°	180.0°
N9	C8	N4	C2	180.0°	180.0°
C8	N9	C30	H12	179.9°	179.9°
C8	N4	C2	H1	179.9°	179.9°
N4	C8	N9	H3	0.1°	0.1°
H3	N9	C30	H12	0.0°	0.0°
H7	C20	C22	H8	0.0°	0.1°
H9	N24	C26	H10	127.7°	120.0°
H9	N24	C26	H11	111.2°	120.0°
H14	C36	C38	H15	0.1°	0.3°

Release date:	2015-08-12
Definition date:	2014-09-03
Last modified:	2015-08-07
Release status:	REL
Processing site:	RCSB
Derived from:	4R7H