URH

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C10	C11	doub	1.38Å	1.41Å	Aromatic
C10	C9	sing	1.38Å	1.42Å	Aromatic
C8	C9	sing	1.51Å	1.51Å
C8	N2	sing	1.47Å	1.47Å
C11	C12	sing	1.40Å	1.41Å	Aromatic
C9	C14	doub	1.38Å	1.42Å	Aromatic
N2	C7	sing	1.35Å	1.34Å
O3	C7	doub	1.22Å	1.23Å
C7	C4	sing	1.48Å	1.49Å
C12	C15	sing	1.48Å	1.52Å
C12	C13	doub	1.40Å	1.41Å	Aromatic
C14	C13	sing	1.38Å	1.40Å	Aromatic
O4	C15	doub	1.21Å	1.23Å
C4	C3	doub	1.40Å	1.41Å	Aromatic
C4	C5	sing	1.40Å	1.42Å	Aromatic
C15	C16	sing	1.48Å	1.52Å
C3	C2	sing	1.38Å	1.42Å	Aromatic
C5	C6	doub	1.38Å	1.41Å	Aromatic
C17	C16	doub	1.40Å	1.42Å	Aromatic
C17	C18	sing	1.38Å	1.42Å	Aromatic
C2	C1	doub	1.38Å	1.40Å	Aromatic
C6	C1	sing	1.38Å	1.39Å	Aromatic
C16	C21	sing	1.40Å	1.41Å	Aromatic
C1	S1	sing	1.76Å	1.77Å
N1	S1	sing	1.66Å	1.58Å
C18	C19	doub	1.38Å	1.41Å	Aromatic
O1	S1	doub	1.42Å	1.44Å
C21	C20	doub	1.38Å	1.41Å	Aromatic
S1	O2	doub	1.42Å	1.44Å
C19	C20	sing	1.38Å	1.41Å	Aromatic
N1	H1	sing	0.97Å	1.00Å
N1	H2	sing	0.97Å	1.00Å
C2	H3	sing	1.08Å	1.08Å
C5	H4	sing	1.08Å	1.08Å
C6	H5	sing	1.08Å	1.08Å
C3	H6	sing	1.08Å	1.08Å
N2	H7	sing	0.97Å	1.00Å
C8	H8	sing	1.09Å	1.10Å
C8	H9	sing	1.09Å	1.10Å
C10	H10	sing	1.08Å	1.08Å
C11	H11	sing	1.08Å	1.08Å
C13	H12	sing	1.08Å	1.08Å
C14	H13	sing	1.08Å	1.08Å
C17	H14	sing	1.08Å	1.08Å
C18	H15	sing	1.08Å	1.08Å
C19	H16	sing	1.08Å	1.08Å
C20	H17	sing	1.08Å	1.08Å
C21	H18	sing	1.08Å	1.08Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C11	C10	C9	120.7°	120.2°
C10	C11	C12	120.8°	119.8°
C11	C10	H10	119.6°	119.9°
C10	C11	H11	119.6°	120.1°
C10	C9	C8	120.9°	119.9°
C10	C9	C14	118.0°	120.3°
C9	C10	H10	119.6°	119.9°
C9	C8	N2	113.7°	109.4°
C8	C9	C14	121.1°	119.8°
C9	C8	H8	108.4°	109.5°
C9	C8	H9	108.4°	109.5°
C8	N2	C7	121.5°	120.0°
C8	N2	H7	119.2°	120.0°
N2	C8	H8	108.4°	109.5°
N2	C8	H9	108.4°	109.4°
C11	C12	C15	120.7°	120.1°
C11	C12	C13	118.4°	119.8°
C12	C11	H11	119.6°	120.1°
C9	C14	C13	120.7°	120.2°
C9	C14	H13	119.6°	119.9°
N2	C7	O3	122.6°	120.0°
N2	C7	C4	117.8°	120.0°
C7	N2	H7	119.2°	120.0°
O3	C7	C4	119.6°	120.0°
C7	C4	C3	122.0°	120.1°
C7	C4	C5	118.8°	120.2°
C15	C12	C13	120.8°	120.1°
C12	C15	O4	119.9°	120.0°
C12	C15	C16	120.2°	120.0°
C12	C13	C14	121.3°	119.8°
C12	C13	H12	119.4°	120.1°
C14	C13	H12	119.3°	120.0°
C13	C14	H13	119.7°	119.9°
O4	C15	C16	119.8°	120.0°
C3	C4	C5	119.2°	119.7°
C4	C3	C2	120.1°	119.8°
C4	C3	H6	120.0°	120.1°
C4	C5	C6	120.7°	119.9°
C4	C5	H4	119.7°	120.1°
C15	C16	C17	121.1°	120.2°
C15	C16	C21	120.3°	120.1°
C3	C2	C1	119.6°	120.2°
C3	C2	H3	120.2°	119.9°
C2	C3	H6	120.0°	120.1°
C5	C6	C1	119.6°	120.1°
C6	C5	H4	119.6°	120.0°
C5	C6	H5	120.2°	119.9°
C16	C17	C18	120.9°	119.8°
C17	C16	C21	118.5°	119.7°
C16	C17	H14	119.5°	120.1°
C17	C18	C19	119.7°	120.2°
C18	C17	H14	119.5°	120.1°
C17	C18	H15	120.1°	119.9°
C2	C1	C6	120.8°	120.4°
C2	C1	S1	120.1°	119.8°
C1	C2	H3	120.2°	120.0°
C6	C1	S1	119.0°	119.8°
C1	C6	H5	120.2°	120.0°
C16	C21	C20	120.8°	119.9°
C16	C21	H18	119.6°	120.1°
C1	S1	N1	108.4°	107.2°
C1	S1	O1	107.0°	106.4°
C1	S1	O2	106.3°	106.4°
N1	S1	O1	109.1°	106.4°
N1	S1	O2	106.8°	106.4°
S1	N1	H1	109.5°	120.1°
S1	N1	H2	109.5°	119.9°
C18	C19	C20	119.8°	120.3°
C19	C18	H15	120.1°	119.9°
C18	C19	H16	120.1°	119.9°
O1	S1	O2	118.8°	123.2°
C21	C20	C19	120.2°	120.1°
C21	C20	H17	119.9°	120.0°
C20	C21	H18	119.6°	120.0°
C20	C19	H16	120.1°	119.9°
C19	C20	H17	119.9°	119.9°
H1	N1	H2	109.5°	120.0°
H8	C8	H9	109.5°	109.5°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C11	C10	C9	H10	180.0°	179.9°
C11	C10	C9	C8	179.4°	180.0°
C10	C11	C12	H11	180.0°	179.9°
C11	C10	C9	C14	0.5°	0.3°
C10	C11	C12	C15	178.9°	180.0°
C10	C11	C12	C13	0.3°	0.0°
C10	C9	C8	C14	179.9°	179.8°
C10	C9	C8	N2	157.9°	89.7°
C9	C10	C11	C12	0.1°	0.0°
C10	C9	C14	C13	0.5°	0.5°
C10	C9	C8	H8	37.3°	150.3°
C10	C9	C8	H9	81.4°	30.2°
C9	C10	C11	H11	179.9°	179.9°
C10	C9	C14	H13	179.5°	179.7°
C9	C8	N2	H8	120.6°	120.0°
C9	C8	N2	H9	120.7°	119.9°
C9	C8	N2	C7	84.6°	180.0°
C8	C9	C14	C13	179.4°	179.7°
C9	C8	N2	H7	95.4°	0.0°
C9	C8	H8	H9	118.1°	120.0°
C8	C9	C10	H10	0.6°	0.0°
C8	C9	C14	H13	0.6°	0.1°
N2	C8	C9	C14	22.2°	90.0°
C8	N2	C7	H7	180.0°	180.0°
C8	N2	C7	O3	11.2°	0.1°
C8	N2	C7	C4	168.6°	180.0°
N2	C8	H8	H9	118.1°	120.0°
C11	C12	C15	C13	179.2°	180.0°
C11	C12	C13	C14	0.3°	0.3°
C11	C12	C15	O4	41.9°	7.5°
C11	C12	C15	C16	137.5°	172.5°
C12	C11	C10	H10	179.9°	180.0°
C11	C12	C13	H12	179.7°	180.0°
C9	C14	C13	C12	0.1°	0.5°
C9	C14	C13	H13	180.0°	179.8°
C14	C9	C8	H8	142.8°	30.0°
C14	C9	C8	H9	98.5°	150.0°
C14	C9	C10	H10	179.5°	179.8°
C9	C14	C13	H12	179.9°	179.8°
N2	C7	O3	C4	179.8°	180.0°
N2	C7	C4	C3	0.6°	180.0°
N2	C7	C4	C5	179.1°	0.0°
C7	N2	C8	H8	36.0°	60.0°
C7	N2	C8	H9	154.7°	60.1°
O3	C7	C4	C3	179.6°	0.0°
O3	C7	C4	C5	0.7°	179.9°
O3	C7	N2	H7	168.8°	180.0°
C7	C4	C3	C5	179.7°	180.0°
C7	C4	C3	C2	179.5°	180.0°
C7	C4	C5	C6	179.3°	179.7°
C7	C4	C5	H4	0.7°	0.1°
C7	C4	C3	H6	0.5°	0.0°
C4	C7	N2	H7	11.4°	0.0°
C15	C12	C13	C14	178.9°	179.8°
C12	C15	O4	C16	179.4°	180.0°
C12	C15	C16	C17	36.1°	34.2°
C12	C15	C16	C21	143.7°	146.1°
C15	C12	C11	H11	1.1°	0.0°
C15	C12	C13	H12	1.2°	0.1°
C12	C13	C14	H12	180.0°	179.7°
C13	C12	C15	O4	138.9°	172.5°
C13	C12	C15	C16	41.7°	7.5°
C13	C12	C11	H11	179.7°	179.9°
C12	C13	C14	H13	179.9°	179.7°
O4	C15	C16	C17	143.4°	145.9°
O4	C15	C16	C21	36.9°	33.9°
C4	C3	C2	H6	180.0°	180.0°
C3	C4	C5	C6	0.4°	0.2°
C4	C3	C2	C1	0.2°	0.0°
C4	C3	C2	H3	179.8°	179.7°
C3	C4	C5	H4	179.6°	180.0°
C5	C4	C3	C2	0.2°	0.0°
C4	C5	C6	H4	180.0°	179.8°
C4	C5	C6	C1	0.1°	0.5°
C4	C5	C6	H5	179.9°	180.0°
C5	C4	C3	H6	179.8°	180.0°
C15	C16	C17	C21	179.8°	179.7°
C15	C16	C17	C18	179.6°	180.0°
C15	C16	C21	C20	179.6°	179.7°
C15	C16	C17	H14	0.4°	0.0°
C15	C16	C21	H18	0.4°	0.0°
C3	C2	C1	H3	180.0°	179.8°
C3	C2	C1	C6	0.4°	0.2°
C3	C2	C1	S1	178.9°	179.8°
C5	C6	C1	C2	0.2°	0.5°
C5	C6	C1	H5	180.0°	179.5°
C5	C6	C1	S1	179.1°	179.5°
C16	C17	C18	H14	180.0°	180.0°
C16	C17	C18	C19	0.1°	0.0°
C17	C16	C21	C20	0.1°	0.5°
C16	C17	C18	H15	179.9°	180.0°
C17	C16	C21	H18	179.9°	179.7°
C18	C17	C16	C21	0.2°	0.3°
C17	C18	C19	H15	180.0°	180.0°
C17	C18	C19	C20	0.1°	0.0°
C17	C18	C19	H16	179.9°	180.0°
C2	C1	C6	S1	179.4°	180.0°
C2	C1	S1	N1	44.2°	90.0°
C2	C1	S1	O1	161.7°	156.5°
C2	C1	S1	O2	70.4°	23.5°
C2	C1	C6	H5	179.7°	180.0°
C1	C2	C3	H6	179.8°	180.0°
C6	C1	S1	N1	135.2°	90.0°
C6	C1	S1	O1	17.6°	23.5°
C6	C1	S1	O2	110.3°	156.5°
C6	C1	C2	H3	179.6°	180.0°
C1	C6	C5	H4	179.8°	179.7°
C16	C21	C20	H18	180.0°	179.8°
C16	C21	C20	C19	0.0°	0.6°
C21	C16	C17	H14	179.8°	179.7°
C16	C21	C20	H17	180.0°	179.7°
C1	S1	N1	O1	116.2°	113.5°
C1	S1	N1	O2	114.2°	113.5°
C1	S1	O1	O2	120.2°	122.9°
C1	S1	N1	H1	180.0°	0.0°
C1	S1	N1	H2	60.0°	179.7°
S1	C1	C2	H3	1.0°	0.0°
S1	C1	C6	H5	0.9°	0.0°
N1	S1	O1	O2	122.7°	123.0°
S1	N1	H1	H2	120.0°	179.7°
C18	C19	C20	C21	0.1°	0.3°
C18	C19	C20	H16	180.0°	179.9°
C19	C18	C17	H14	179.9°	180.0°
C18	C19	C20	H17	179.9°	180.0°
O1	S1	N1	H1	63.8°	113.5°
O1	S1	N1	H2	56.2°	66.2°
C21	C20	C19	H17	180.0°	179.7°
C21	C20	C19	H16	179.9°	179.7°
O2	S1	N1	H1	65.8°	113.6°
O2	S1	N1	H2	174.2°	66.7°
C20	C19	C18	H15	179.9°	180.0°
C19	C20	C21	H18	180.0°	179.7°
H3	C2	C3	H6	0.2°	0.3°
H4	C5	C6	H5	0.1°	0.2°
H7	N2	C8	H8	144.0°	120.0°
H7	N2	C8	H9	25.3°	120.0°
H10	C10	C11	H11	0.1°	0.0°
H12	C13	C14	H13	0.1°	0.0°
H14	C17	C18	H15	0.1°	0.0°
H15	C18	C19	H16	0.1°	0.0°
H16	C19	C20	H17	0.1°	0.0°
H17	C20	C21	H18	0.0°	0.0°

Release date:	2022-03-16
Definition date:	2021-03-10
Last modified:	2022-03-11
Release status:	REL
Processing site:	PDBE
Derived from:	7NTB