WD1

Bonds

First atom	Second atom	Bond order type	Distance (experimental model)	Distance (ideal model)	Properties
C6	C5	sing	1.53Å	1.53Å
C6	C7	sing	1.53Å	1.52Å
C3	N1	sing	1.47Å	1.49Å
C3	C4	sing	1.53Å	1.52Å
C5	C4	sing	1.53Å	1.52Å
N1	C2	sing	1.47Å	1.49Å
C7	C8	sing	1.53Å	1.52Å
C2	C1	sing	1.53Å	1.52Å
C4	C9	sing	1.53Å	1.53Å
C9	C8	sing	1.53Å	1.51Å
C8	F1	sing	1.40Å	1.41Å
C1	O1	sing	1.43Å	1.42Å
C1	O2	sing	1.43Å	1.43Å
O1	H1	sing	0.97Å	0.95Å
O2	H2	sing	0.97Å	0.95Å
C2	H3	sing	1.09Å	1.10Å
C2	H4	sing	1.09Å	1.10Å
N1	H5	sing	1.01Å	1.00Å
C3	H7	sing	1.09Å	1.10Å
C3	H8	sing	1.09Å	1.10Å
C4	H9	sing	1.09Å	1.10Å
C5	H10	sing	1.09Å	1.10Å
C5	H11	sing	1.09Å	1.10Å
C6	H12	sing	1.09Å	1.10Å
C6	H13	sing	1.09Å	1.10Å
C7	H14	sing	1.09Å	1.10Å
C7	H15	sing	1.09Å	1.10Å
C8	H16	sing	1.09Å	1.10Å
C9	H17	sing	1.09Å	1.10Å
C9	H18	sing	1.09Å	1.10Å
C1	H19	sing	1.09Å	1.10Å

Angles

First atom	Second atom	Third atom	Angle (experimental model)	Angle (ideal model)
C5	C6	C7	112.5°	109.5°
C6	C5	C4	112.3°	109.5°
C6	C5	H10	108.7°	109.5°
C6	C5	H11	108.8°	109.5°
C5	C6	H12	108.7°	109.4°
C5	C6	H13	108.7°	109.5°
C6	C7	C8	111.8°	109.5°
C7	C6	H12	108.7°	109.5°
C7	C6	H13	108.7°	109.5°
C6	C7	H14	108.9°	109.5°
C6	C7	H15	108.9°	109.4°
N1	C3	C4	113.5°	109.5°
C3	N1	C2	113.0°	111.0°
C3	N1	H5	108.6°	111.0°
N1	C3	H7	108.5°	109.5°
N1	C3	H8	108.4°	109.5°
C3	C4	C5	112.3°	109.5°
C3	C4	C9	111.3°	109.5°
C4	C3	H7	108.4°	109.5°
C4	C3	H8	108.5°	109.5°
C3	C4	H9	107.4°	109.5°
C5	C4	C9	110.8°	109.4°
C5	C4	H9	107.4°	109.5°
C4	C5	H10	108.8°	109.5°
C4	C5	H11	108.7°	109.5°
N1	C2	C1	113.9°	109.5°
N1	C2	H3	108.3°	109.5°
N1	C2	H4	108.4°	109.5°
C2	N1	H5	108.6°	111.0°
C7	C8	C9	110.5°	109.5°
C7	C8	F1	108.6°	109.5°
C8	C7	H14	108.9°	109.5°
C8	C7	H15	108.9°	109.5°
C7	C8	H16	109.0°	109.5°
C2	C1	O1	109.1°	109.5°
C2	C1	O2	105.8°	109.4°
C1	C2	H3	108.4°	109.5°
C1	C2	H4	108.4°	109.5°
C2	C1	H19	109.1°	109.4°
C4	C9	C8	111.9°	109.5°
C9	C4	H9	107.3°	109.5°
C4	C9	H17	108.8°	109.5°
C4	C9	H18	108.9°	109.5°
C9	C8	F1	109.3°	109.5°
C9	C8	H16	109.0°	109.4°
C8	C9	H17	108.9°	109.5°
C8	C9	H18	108.9°	109.5°
F1	C8	H16	110.4°	109.5°
O1	C1	O2	112.0°	109.5°
C1	O1	H1	109.5°	114.0°
O1	C1	H19	110.4°	109.5°
C1	O2	H2	109.5°	114.0°
O2	C1	H19	110.4°	109.5°
H3	C2	H4	109.5°	109.4°
H7	C3	H8	109.5°	109.5°
H10	C5	H11	109.4°	109.4°
H12	C6	H13	109.5°	109.4°
H14	C7	H15	109.4°	109.5°
H17	C9	H18	109.4°	109.4°

Dihedrals

First atom	Second atom	Third atom	Fourth atom	Torsion (experimental model)	Torsion (ideal model)
C5	C6	C7	H12	120.5°	120.0°
C5	C6	C7	H13	120.5°	120.1°
C6	C5	C4	C3	101.1°	180.0°
C6	C5	C4	H10	120.4°	120.0°
C6	C5	C4	H11	120.5°	120.0°
C5	C6	C7	C8	31.2°	60.0°
C6	C5	C4	C9	24.1°	59.9°
C6	C5	C4	H9	141.1°	60.0°
C6	C5	H10	H11	118.7°	120.0°
C5	C6	H12	H13	118.6°	120.0°
C5	C6	C7	H14	89.2°	180.0°
C5	C6	C7	H15	151.5°	60.0°
C7	C6	C5	C4	60.7°	60.0°
C6	C7	C8	H14	120.4°	120.0°
C6	C7	C8	H15	120.4°	120.0°
C6	C7	C8	C9	28.9°	60.0°
C6	C7	C8	F1	90.9°	60.0°
C7	C6	C5	H10	178.8°	180.0°
C7	C6	C5	H11	59.7°	60.0°
C7	C6	H12	H13	118.6°	120.0°
C6	C7	H14	H15	118.9°	120.0°
C6	C7	C8	H16	148.7°	180.0°
N1	C3	C4	H7	120.6°	120.0°
N1	C3	C4	H8	120.6°	120.0°
N1	C3	C4	C5	157.0°	65.0°
C3	N1	C2	H5	120.5°	124.0°
C3	N1	C2	C1	140.9°	180.0°
N1	C3	C4	C9	78.1°	175.0°
C3	N1	C2	H3	98.5°	60.0°
C3	N1	C2	H4	20.2°	59.9°
N1	C3	H7	H8	118.1°	120.0°
N1	C3	C4	H9	39.1°	55.0°
C3	C4	C5	C9	125.2°	120.0°
C3	C4	C5	H9	117.9°	120.0°
C4	C3	N1	C2	103.6°	180.0°
C3	C4	C9	H9	117.2°	120.0°
C3	C4	C9	C8	162.4°	180.0°
C4	C3	N1	H5	17.0°	56.1°
C4	C3	H7	H8	118.2°	120.0°
C3	C4	C5	H10	19.4°	60.0°
C3	C4	C5	H11	138.5°	60.0°
C3	C4	C9	H17	42.1°	60.0°
C3	C4	C9	H18	77.2°	60.0°
C5	C4	C9	H9	117.0°	120.0°
C5	C4	C9	C8	36.7°	60.0°
C5	C4	C3	H7	36.3°	55.0°
C5	C4	C3	H8	82.4°	175.0°
C4	C5	H10	H11	118.7°	120.0°
C4	C5	C6	H12	178.8°	60.0°
C4	C5	C6	H13	59.7°	180.0°
C5	C4	C9	H17	83.7°	60.0°
C5	C4	C9	H18	157.1°	180.0°
N1	C2	C1	H3	120.6°	120.0°
N1	C2	C1	H4	120.6°	120.0°
N1	C2	C1	O1	25.5°	60.0°
N1	C2	C1	O2	95.1°	60.0°
N1	C2	H3	H4	118.0°	120.0°
C2	N1	C3	H7	17.0°	60.0°
C2	N1	C3	H8	135.8°	60.0°
N1	C2	C1	H19	146.2°	180.0°
C7	C8	C9	C4	66.3°	60.0°
C7	C8	C9	F1	119.5°	120.0°
C7	C8	C9	H16	119.7°	120.0°
C7	C8	F1	H16	119.5°	120.1°
C8	C7	C6	H12	151.6°	60.0°
C8	C7	C6	H13	89.3°	180.0°
C8	C7	H14	H15	118.9°	120.0°
C7	C8	C9	H17	54.1°	60.0°
C7	C8	C9	H18	173.3°	180.0°
C2	C1	O1	O2	116.7°	120.0°
C2	C1	O1	H19	119.9°	120.0°
C2	C1	O2	H19	117.8°	120.0°
C2	C1	O1	H1	180.0°	60.0°
C2	C1	O2	H2	180.0°	180.0°
C1	C2	H3	H4	118.0°	120.0°
C1	C2	N1	H5	20.3°	56.0°
C4	C9	C8	H17	120.4°	120.0°
C4	C9	C8	H18	120.4°	120.0°
C4	C9	C8	F1	53.2°	60.0°
C9	C4	C3	H7	161.2°	65.0°
C9	C4	C3	H8	42.5°	55.0°
C9	C4	C5	H10	144.5°	180.0°
C9	C4	C5	H11	96.4°	60.0°
C4	C9	C8	H16	174.0°	180.0°
C4	C9	H17	H18	118.9°	120.0°
C9	C8	F1	H16	119.9°	120.0°
C8	C9	C4	H9	80.3°	60.0°
C9	C8	C7	H14	149.3°	180.0°
C9	C8	C7	H15	91.4°	60.0°
C8	C9	H17	H18	118.9°	120.0°
F1	C8	C7	H14	29.4°	60.0°
F1	C8	C7	H15	148.7°	180.0°
F1	C8	C9	H17	173.6°	180.0°
F1	C8	C9	H18	67.2°	60.0°
O1	C1	O2	H19	123.5°	120.0°
O1	C1	O2	H2	61.3°	60.0°
O1	C1	C2	H3	95.1°	60.0°
O1	C1	C2	H4	146.2°	180.0°
O2	C1	O1	H1	63.3°	60.0°
O2	C1	C2	H3	144.3°	180.0°
O2	C1	C2	H4	25.6°	60.0°
H1	O1	C1	H19	60.2°	179.9°
H2	O2	C1	H19	62.2°	60.0°
H3	C2	N1	H5	141.0°	64.0°
H3	C2	C1	H19	25.6°	60.0°
H4	C2	N1	H5	100.3°	176.1°
H4	C2	C1	H19	93.1°	60.0°
H5	N1	C3	H7	137.6°	63.9°
H5	N1	C3	H8	103.6°	176.1°
H7	C3	C4	H9	81.6°	175.0°
H8	C3	C4	H9	159.7°	65.0°
H9	C4	C5	H10	98.5°	60.0°
H9	C4	C5	H11	20.6°	180.0°
H9	C4	C9	H17	159.3°	180.0°
H9	C4	C9	H18	40.0°	60.0°
H10	C5	C6	H12	58.4°	60.0°
H10	C5	C6	H13	60.7°	59.9°
H11	C5	C6	H12	60.7°	180.0°
H11	C5	C6	H13	179.8°	60.0°
H12	C6	C7	H14	31.3°	60.0°
H12	C6	C7	H15	88.0°	180.0°
H13	C6	C7	H14	150.3°	60.0°
H13	C6	C7	H15	31.1°	60.0°
H14	C7	C8	H16	90.9°	60.0°
H15	C7	C8	H16	28.3°	60.0°
H16	C8	C9	H17	65.7°	60.0°
H16	C8	C9	H18	53.6°	60.0°

Release date:	2020-10-28
Definition date:	2020-10-14
Last modified:	2020-10-23
Release status:	REL
Processing site:	RCSB
Derived from:	7KFJ