SWR

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
CL	C16	sing	0.00Å	1.74Å
C16	C15	doub	0.00Å	1.38Å	Aromatic
C16	C17	sing	0.00Å	1.38Å	Aromatic
C15	C14	sing	0.00Å	1.38Å	Aromatic
C22	C21	doub	0.00Å	1.38Å	Aromatic
C22	C23	sing	0.00Å	1.38Å	Aromatic
C21	C20	sing	0.00Å	1.39Å	Aromatic
C17	C18	doub	0.00Å	1.38Å	Aromatic
C23	CL1	sing	0.00Å	1.74Å
C23	C24	doub	0.00Å	1.38Å	Aromatic
C20	N6	sing	0.00Å	1.41Å
C20	C25	doub	0.00Å	1.39Å	Aromatic
C14	C13	doub	0.00Å	1.39Å	Aromatic
N6	C19	sing	0.00Å	1.36Å
C24	C25	sing	0.00Å	1.38Å	Aromatic
C18	C13	sing	0.00Å	1.39Å	Aromatic
C13	N	sing	0.00Å	1.43Å
C19	N5	sing	0.00Å	1.40Å
C19	O5	doub	0.00Å	1.22Å
N5	C2	sing	0.00Å	1.53Å
N5	O6	sing	0.00Å	1.40Å
C2	N	sing	0.00Å	1.47Å
C2	C1	sing	0.00Å	1.58Å
N	C3	sing	0.00Å	1.38Å
O1	C5	doub	0.00Å	1.23Å
C3	O	doub	0.00Å	1.22Å
C3	N1	sing	0.00Å	1.37Å
C1	C	sing	0.00Å	1.53Å
C1	N1	sing	0.00Å	1.49Å
C1	C26	sing	0.00Å	1.53Å
N1	C4	sing	0.00Å	1.45Å
C5	C4	sing	0.00Å	1.52Å
C5	N2	sing	0.00Å	1.35Å
N2	N3	sing	0.00Å	1.38Å
N3	C6	doub	0.00Å	1.28Å
C6	C7	sing	0.00Å	1.39Å
C7	C8	doub	0.00Å	1.34Å
C8	C9	sing	0.00Å	1.43Å
C9	C10	doub	0.00Å	1.36Å	Aromatic
C9	O2	sing	0.00Å	1.38Å	Aromatic
C10	C11	sing	0.00Å	1.41Å	Aromatic
O2	C12	sing	0.00Å	1.35Å	Aromatic
C12	C11	doub	0.00Å	1.34Å	Aromatic
C12	N4	sing	0.00Å	1.42Å
O4	N4	sing	0.00Å	1.23Å
N4	O3	doub	0.00Å	1.23Å
C7	H8	sing	0.00Å	1.08Å
C8	H9	sing	0.00Å	1.08Å
N2	H6	sing	0.00Å	1.00Å
C6	H7	sing	0.00Å	1.08Å
C4	H4	sing	0.00Å	1.10Å
C4	H5	sing	0.00Å	1.10Å
C2	H3	sing	0.00Å	1.10Å
C	H1	sing	0.00Å	1.10Å
C	H	sing	0.00Å	1.10Å
C	H2	sing	0.00Å	1.10Å
C10	H10	sing	0.00Å	1.08Å
C11	H11	sing	0.00Å	1.08Å
C14	H12	sing	0.00Å	1.08Å
C15	H13	sing	0.00Å	1.08Å
C17	H14	sing	0.00Å	1.08Å
C18	H15	sing	0.00Å	1.08Å
C21	H17	sing	0.00Å	1.08Å
C22	H18	sing	0.00Å	1.08Å
C24	H19	sing	0.00Å	1.08Å
C25	H20	sing	0.00Å	1.08Å
C26	H22	sing	0.00Å	1.10Å
C26	H23	sing	0.00Å	1.10Å
C26	H24	sing	0.00Å	1.10Å
N6	H16	sing	0.00Å	1.00Å
O6	H21	sing	0.00Å	0.95Å
O4	H25	sing	0.00Å	217.95Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
CL	C16	C15	119.3°	90.0°
CL	C16	C17	119.4°	90.0°
C15	C16	C17	121.4°	90.0°
C16	C15	C14	119.3°	90.0°
C16	C15	H13	120.4°	90.0°
C16	C17	C18	119.2°	90.0°
C16	C17	H14	120.4°	90.0°
C15	C14	C13	120.4°	90.0°
C15	C14	H12	119.8°	90.0°
C14	C15	H13	120.4°	90.0°
C21	C22	C23	119.2°	90.0°
C22	C21	C20	120.3°	90.0°
C22	C21	H17	119.8°	90.0°
C21	C22	H18	120.4°	90.0°
C22	C23	CL1	119.4°	90.0°
C22	C23	C24	121.4°	90.0°
C23	C22	H18	120.4°	90.0°
C21	C20	N6	122.9°	90.0°
C21	C20	C25	119.4°	90.0°
C20	C21	H17	119.9°	90.0°
C17	C18	C13	120.3°	90.0°
C18	C17	H14	120.4°	90.0°
C17	C18	H15	119.8°	90.0°
CL1	C23	C24	119.2°	90.0°
C23	C24	C25	119.2°	90.0°
C23	C24	H19	120.4°	90.0°
N6	C20	C25	117.5°	90.0°
C20	N6	C19	123.1°	90.0°
C20	N6	H16	118.5°	90.0°
C20	C25	C24	120.4°	90.0°
C20	C25	H20	119.8°	90.0°
C14	C13	C18	119.4°	90.0°
C14	C13	N	120.3°	90.0°
C13	C14	H12	119.8°	90.0°
N6	C19	N5	119.6°	90.0°
N6	C19	O5	123.1°	90.0°
C19	N6	H16	118.4°	90.0°
C25	C24	H19	120.4°	90.0°
C24	C25	H20	119.8°	90.0°
C18	C13	N	120.3°	90.0°
C13	C18	H15	119.8°	90.0°
C13	N	C2	123.2°	90.0°
C13	N	C3	125.5°	90.0°
N5	C19	O5	117.3°	90.0°
C19	N5	C2	117.8°	90.0°
C19	N5	O6	113.6°	90.0°
C2	N5	O6	114.0°	90.0°
N5	C2	N	118.5°	90.0°
N5	C2	C1	110.2°	90.0°
N5	C2	H3	108.5°	90.0°
N5	O6	H21	109.5°	90.0°
N	C2	C1	102.0°	90.0°
C2	N	C3	111.3°	90.0°
N	C2	H3	109.2°	90.0°
C2	C1	C	110.4°	90.0°
C2	C1	N1	98.0°	90.0°
C2	C1	C26	117.0°	90.0°
C1	C2	H3	107.9°	90.0°
N	C3	O	127.1°	90.0°
N	C3	N1	107.2°	90.0°
O1	C5	C4	121.2°	90.0°
O1	C5	N2	122.7°	90.0°
O	C3	N1	125.7°	90.0°
C3	N1	C1	111.1°	90.0°
C3	N1	C4	121.7°	90.0°
C	C1	N1	111.8°	90.0°
C	C1	C26	110.3°	90.0°
C1	C	H1	109.5°	90.0°
C1	C	H	109.5°	90.0°
C1	C	H2	109.4°	90.0°
N1	C1	C26	108.8°	90.0°
C1	N1	C4	127.2°	90.0°
C1	C26	H22	109.5°	90.0°
C1	C26	H23	109.4°	90.0°
C1	C26	H24	109.5°	90.0°
N1	C4	C5	113.2°	90.0°
N1	C4	H4	108.5°	90.0°
N1	C4	H5	108.5°	90.0°
C4	C5	N2	116.1°	90.0°
C5	C4	H4	108.5°	90.0°
C5	C4	H5	108.5°	90.0°
C5	N2	N3	120.0°	90.0°
C5	N2	H6	120.0°	90.0°
N2	N3	C6	116.1°	90.0°
N3	N2	H6	120.0°	90.0°
N3	C6	C7	115.7°	90.0°
N3	C6	H7	122.2°	90.0°
C6	C7	C8	122.4°	90.0°
C6	C7	H8	118.8°	90.0°
C7	C6	H7	122.1°	90.0°
C7	C8	C9	119.7°	90.0°
C8	C7	H8	118.8°	90.0°
C7	C8	H9	120.2°	90.0°
C8	C9	C10	131.8°	90.0°
C8	C9	O2	118.4°	90.0°
C9	C8	H9	120.2°	90.0°
C10	C9	O2	109.9°	90.0°
C9	C10	C11	107.2°	90.0°
C9	C10	H10	126.4°	90.0°
C9	O2	C12	104.8°	90.0°
C10	C11	C12	105.0°	90.0°
C11	C10	H10	126.4°	90.0°
C10	C11	H11	127.5°	90.0°
O2	C12	C11	113.0°	90.0°
O2	C12	N4	115.9°	90.0°
C11	C12	N4	131.1°	90.0°
C12	C11	H11	127.5°	90.0°
C12	N4	O4	118.0°	90.0°
C12	N4	O3	117.9°	90.0°
O4	N4	O3	124.1°	90.0°
N4	O4	H25	49.7°	90.0°
H4	C4	H5	109.5°	90.0°
H1	C	H	109.5°	90.0°
H1	C	H2	109.5°	90.0°
H	C	H2	109.5°	90.0°
H22	C26	H23	109.5°	90.0°
H22	C26	H24	109.5°	90.0°
H23	C26	H24	109.5°	90.0°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
CL	C16	C15	C17	179.4°	90.0°
CL	C16	C15	C14	179.3°	90.0°
CL	C16	C17	C18	179.0°	90.0°
CL	C16	C15	H13	0.7°	90.0°
CL	C16	C17	H14	1.0°	90.0°
C16	C15	C14	H13	180.0°	90.0°
C15	C16	C17	C18	0.4°	90.0°
C16	C15	C14	C13	0.0°	90.0°
C16	C15	C14	H12	180.0°	90.0°
C15	C16	C17	H14	179.6°	90.0°
C17	C16	C15	C14	0.1°	90.0°
C16	C17	C18	H14	180.0°	90.0°
C16	C17	C18	C13	0.7°	90.0°
C17	C16	C15	H13	179.9°	90.0°
C16	C17	C18	H15	179.3°	90.0°
C15	C14	C13	H12	180.0°	90.0°
C15	C14	C13	C18	0.2°	90.0°
C15	C14	C13	N	178.7°	90.0°
C21	C22	C23	H18	180.0°	90.0°
C22	C21	C20	H17	180.0°	90.0°
C21	C22	C23	CL1	176.5°	90.0°
C21	C22	C23	C24	1.5°	90.0°
C22	C21	C20	N6	173.4°	90.0°
C22	C21	C20	C25	1.5°	90.0°
C23	C22	C21	C20	0.0°	90.0°
C22	C23	CL1	C24	178.0°	90.0°
C22	C23	C24	C25	1.3°	90.0°
C23	C22	C21	H17	180.0°	90.0°
C22	C23	C24	H19	178.7°	90.0°
C21	C20	N6	C25	175.0°	90.0°
C21	C20	N6	C19	131.0°	90.0°
C21	C20	C25	C24	1.7°	90.0°
C20	C21	C22	H18	180.0°	90.0°
C21	C20	C25	H20	178.3°	90.0°
C21	C20	N6	H16	49.0°	90.0°
C17	C18	C13	C14	0.6°	90.0°
C17	C18	C13	H15	180.0°	90.0°
C17	C18	C13	N	178.4°	90.0°
CL1	C23	C24	C25	176.6°	90.0°
CL1	C23	C22	H18	3.5°	90.0°
CL1	C23	C24	H19	3.4°	90.0°
C23	C24	C25	C20	0.3°	90.0°
C23	C24	C25	H19	180.0°	90.0°
C24	C23	C22	H18	178.6°	90.0°
C23	C24	C25	H20	179.7°	90.0°
C20	N6	C19	H16	180.0°	90.0°
N6	C20	C25	C24	173.5°	90.0°
C20	N6	C19	N5	154.5°	90.0°
C20	N6	C19	O5	24.6°	90.0°
N6	C20	C21	H17	6.6°	90.0°
N6	C20	C25	H20	6.5°	90.0°
C25	C20	N6	C19	44.0°	90.0°
C20	C25	C24	H20	180.0°	90.0°
C25	C20	C21	H17	178.4°	90.0°
C20	C25	C24	H19	179.7°	90.0°
C25	C20	N6	H16	136.0°	90.0°
C14	C13	C18	N	179.0°	90.0°
C14	C13	N	C2	26.5°	90.0°
C14	C13	N	C3	155.6°	90.0°
C13	C14	C15	H13	180.0°	90.0°
C14	C13	C18	H15	179.4°	90.0°
N6	C19	N5	O5	179.2°	90.0°
N6	C19	N5	C2	106.3°	90.0°
N6	C19	N5	O6	116.6°	90.0°
C18	C13	N	C2	152.4°	90.0°
C18	C13	N	C3	25.4°	90.0°
C18	C13	C14	H12	179.8°	90.0°
C13	C18	C17	H14	179.3°	90.0°
C13	N	C2	N5	42.0°	90.0°
C13	N	C2	C3	178.1°	90.0°
C13	N	C2	C1	163.1°	90.0°
C13	N	C3	O	2.2°	90.0°
C13	N	C3	N1	177.4°	90.0°
C13	N	C2	H3	82.9°	90.0°
N	C13	C14	H12	1.2°	90.0°
N	C13	C18	H15	1.6°	90.0°
C19	N5	C2	O6	136.9°	90.0°
C19	N5	C2	N	178.0°	90.0°
C19	N5	C2	C1	65.1°	90.0°
C19	N5	C2	H3	52.8°	90.0°
N5	C19	N6	H16	25.4°	90.0°
C19	N5	O6	H21	25.8°	90.0°
O5	C19	N5	C2	74.5°	90.0°
O5	C19	N5	O6	62.6°	90.0°
O5	C19	N6	H16	155.4°	90.0°
N5	C2	N	C1	121.2°	90.0°
N5	C2	N	H3	124.8°	90.0°
N5	C2	C1	H3	118.3°	90.0°
N5	C2	N	C3	139.9°	90.0°
N5	C2	C1	C	88.0°	90.0°
N5	C2	C1	N1	155.1°	90.0°
N5	C2	C1	C26	39.1°	90.0°
C2	N5	O6	H21	113.0°	90.0°
O6	N5	C2	N	45.1°	90.0°
O6	N5	C2	C1	71.8°	90.0°
O6	N5	C2	H3	170.3°	90.0°
N	C2	C1	H3	115.0°	90.0°
C2	N	C3	O	179.8°	90.0°
C2	N	C3	N1	0.6°	90.0°
N	C2	C1	C	145.2°	90.0°
N	C2	C1	N1	28.3°	90.0°
N	C2	C1	C26	87.6°	90.0°
C1	C2	N	C3	18.8°	90.0°
C2	C1	N1	C3	31.7°	90.0°
C2	C1	C	N1	108.0°	90.0°
C2	C1	C	C26	130.8°	90.0°
C2	C1	N1	C26	122.2°	90.0°
C2	C1	N1	C4	147.4°	90.0°
C2	C1	C	H1	180.0°	90.0°
C2	C1	C	H	60.0°	90.0°
C2	C1	C	H2	60.0°	90.0°
C2	C1	C26	H22	180.0°	90.0°
C2	C1	C26	H23	60.0°	90.0°
C2	C1	C26	H24	60.0°	90.0°
N	C3	O	N1	179.6°	90.0°
N	C3	N1	C1	22.0°	90.0°
N	C3	N1	C4	157.2°	90.0°
C3	N	C2	H3	95.2°	90.0°
O1	C5	C4	N1	6.6°	90.0°
O1	C5	C4	N2	179.8°	90.0°
O1	C5	N2	N3	179.6°	90.0°
O1	C5	N2	H6	0.4°	90.0°
O1	C5	C4	H4	113.9°	90.0°
O1	C5	C4	H5	127.2°	90.0°
O	C3	N1	C1	158.4°	90.0°
O	C3	N1	C4	22.5°	90.0°
C3	N1	C1	C	147.5°	90.0°
C3	N1	C1	C4	179.1°	90.0°
C3	N1	C1	C26	90.5°	90.0°
C3	N1	C4	C5	83.7°	90.0°
C3	N1	C4	H4	36.9°	90.0°
C3	N1	C4	H5	155.7°	90.0°
C	C1	N1	C26	122.1°	90.0°
C	C1	N1	C4	31.6°	90.0°
C	C1	C2	H3	30.2°	90.0°
C1	C	H1	H	120.0°	90.0°
C1	C	H1	H2	120.0°	90.0°
C1	C	H	H2	120.0°	90.0°
C	C1	C26	H22	52.8°	90.0°
C	C1	C26	H23	172.8°	90.0°
C	C1	C26	H24	67.2°	90.0°
C1	N1	C4	C5	95.3°	90.0°
C1	N1	C4	H4	144.2°	90.0°
C1	N1	C4	H5	25.3°	90.0°
N1	C1	C2	H3	86.7°	90.0°
N1	C1	C	H1	72.0°	90.0°
N1	C1	C	H	168.0°	90.0°
N1	C1	C	H2	48.0°	90.0°
N1	C1	C26	H22	70.2°	90.0°
N1	C1	C26	H23	49.9°	90.0°
N1	C1	C26	H24	169.8°	90.0°
C26	C1	N1	C4	90.4°	90.0°
C26	C1	C2	H3	157.4°	90.0°
C26	C1	C	H1	49.2°	90.0°
C26	C1	C	H	70.8°	90.0°
C26	C1	C	H2	169.2°	90.0°
C1	C26	H22	H23	120.0°	90.0°
C1	C26	H22	H24	120.0°	90.0°
C1	C26	H23	H24	120.0°	90.0°
N1	C4	C5	H4	120.6°	90.0°
N1	C4	C5	H5	120.6°	90.0°
N1	C4	C5	N2	173.5°	90.0°
N1	C4	H4	H5	118.3°	90.0°
C4	C5	N2	N3	0.6°	90.0°
C4	C5	N2	H6	179.4°	90.0°
C5	C4	H4	H5	118.3°	90.0°
C5	N2	N3	H6	180.0°	90.0°
C5	N2	N3	C6	179.6°	90.0°
N2	C5	C4	H4	65.9°	90.0°
N2	C5	C4	H5	53.0°	90.0°
N2	N3	C6	C7	168.2°	90.0°
N2	N3	C6	H7	11.8°	90.0°
N3	C6	C7	H7	180.0°	90.0°
N3	C6	C7	C8	179.5°	90.0°
N3	C6	C7	H8	0.5°	90.0°
C6	N3	N2	H6	0.4°	90.0°
C6	C7	C8	H8	180.0°	90.0°
C6	C7	C8	C9	179.8°	90.0°
C6	C7	C8	H9	0.2°	90.0°
C7	C8	C9	H9	180.0°	90.0°
C7	C8	C9	C10	0.2°	90.0°
C7	C8	C9	O2	179.6°	90.0°
C8	C7	C6	H7	0.5°	90.0°
C8	C9	C10	O2	179.8°	90.0°
C8	C9	C10	C11	179.5°	90.0°
C8	C9	O2	C12	179.5°	90.0°
C9	C8	C7	H8	0.2°	90.0°
C8	C9	C10	H10	0.5°	90.0°
C9	C10	C11	H10	180.0°	90.0°
C10	C9	O2	C12	0.3°	90.0°
C9	C10	C11	C12	0.2°	90.0°
C10	C9	C8	H9	179.8°	90.0°
C9	C10	C11	H11	179.8°	90.0°
O2	C9	C10	C11	0.3°	90.0°
C9	O2	C12	C11	0.2°	90.0°
C9	O2	C12	N4	179.9°	90.0°
O2	C9	C8	H9	0.5°	90.0°
O2	C9	C10	H10	179.7°	90.0°
C10	C11	C12	O2	0.0°	90.0°
C10	C11	C12	H11	180.0°	90.0°
C10	C11	C12	N4	179.7°	90.0°
O2	C12	C11	N4	179.7°	90.0°
O2	C12	N4	O4	0.9°	90.0°
O2	C12	N4	O3	178.7°	90.0°
O2	C12	C11	H11	180.0°	90.0°
C11	C12	N4	O4	179.4°	90.0°
C11	C12	N4	O3	0.9°	90.0°
C12	C11	C10	H10	179.8°	90.0°
C12	N4	O4	O3	179.6°	90.0°
N4	C12	C11	H11	0.4°	90.0°
C12	N4	O4	H25	26.6°	90.0°
O3	N4	O4	H25	153.8°	90.0°
H8	C7	C8	H9	179.7°	90.0°
H8	C7	C6	H7	179.5°	90.0°
H1	C	H	H2	120.0°	90.0°
H10	C10	C11	H11	0.2°	90.0°
H12	C14	C15	H13	0.0°	90.0°
H14	C17	C18	H15	0.7°	90.0°
H17	C21	C22	H18	0.0°	90.0°
H19	C24	C25	H20	0.3°	90.0°
H22	C26	H23	H24	120.0°	90.0°

Release date:	2023-05-24
Definition date:	2022-07-13
Last modified:	2023-05-19
Release status:	REL
Processing site:	RCSB
Derived from:	8DO3